data_shelx

_publ_section_related_literature ?

_publ_contact_author_name 'Dario Di Giuseppe'

_publ_contact_letter 
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;


_publ_requested_category ?

_publ_requested_journal ?

_publ_contact_author_fax ?

_publ_contact_author_phone ?

_publ_contact_author_address

;
Department of Chemical and Geological Sciences, University of Modena and
Reggio Emilia, Modena, 
Italy
;


_publ_section_title
;
Occurrence and characterization of fibrous tremolite from the Mid Atlantic Ridge
;

# Loop of author details

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
_publ_author_email
'Di Giuseppe, Dario'
;
Department of Chemical and Geological Sciences, University of Modena and
Reggio Emilia, Modena, 
Italy
;
.
;
dario.digiuseppe@unimore.it
;
'Perchiazzi, Natale'
;
Department of Earth Sciences,  University of Pisa, Via S. Maria 53, I-56126
Pisa, Italy
;
.
.
'Brunelli, Daniele'
;
Department of Chemical and Geological Sciences, University of Modena and
Reggio Emilia, Modena, 
Italy
;
.
.
'Giovanardi, Tommaso'
;
Department of Chemical and Geological Sciences, University of Modena and
Reggio Emilia, Modena, 
Italy
;
.
.
'Nodari, Luca'
;
CNR-ICMATE Institute of Condensed Matter Chemistry and Technologies for Energy,
Italian National Research Council, Corso Stati Uniti, 4, I-35127, Padova,
Italy.
;
.
.
'Della Ventura, Giancarlo'
;
Department of Sciences, The University of Roma Tre, Roma, Italy
;
.
.
'Malferrari, Daniele'
;
Department of Chemical and Geological Sciences, University of Modena and
Reggio Emilia, Modena, 
Italy
;
.
.
'Gualtieri, Alessandro F.'
;
Department of Chemical and Geological Sciences, University of Modena and
Reggio Emilia, Modena, 
Italy
;
.
.




_publ_section_abstract
;
?
;


_publ_contact_author_email
'dario.digiuseppe@unimore.it'
#Added by publCIF



_audit_update_record
;
2020-11-23 # Formatted by publCIF

;
_publcif_datablock.id '{0df0deff-1bda-430f-b740-77bb548d3f9f}'

_publ_section_exptl_refinement
;
(type here to add)
;

_publ_section_exptl_prep
;
(type here to add)
;

_publ_manuscript_text
;
(type here to add)
;
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 ' Na0.28 Ca1.80 Mg4.65 Fe0.30 Al0.61 Si7.53 O23' 
_chemical_formula_weight          833.57

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Mg'  'Mg'   0.0486   0.0363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al'  'Al'   0.0645   0.0514
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na'  'Na'   0.0362   0.0249
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            12
_space_group_name_H-M_alt         'C 2/m'
_space_group_name_Hall            '-C 2y'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'
 
_cell_length_a                    9.8469(6)
_cell_length_b                    18.0651(11)
_cell_length_c                    5.2795(4)
_cell_angle_alpha                 90
_cell_angle_beta                  104.803(3)
_cell_angle_gamma                 90
_cell_volume                      907.98(10)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     7068
_cell_measurement_theta_min       4.51
_cell_measurement_theta_max       29.99
 
_exptl_crystal_description        'acicular'
_exptl_crystal_colour            ' pale_green'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     3.064          
_exptl_crystal_F_000              826
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.03
_exptl_crystal_size_min           0.01
_exptl_absorpt_coefficient_mu     1.65
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   Bruker_Smart_Breeze
_diffrn_measurement_method        psi_omega_scans
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             11055
_diffrn_reflns_av_unetI/netI      0.0179
_diffrn_reflns_av_R_equivalents   0.0355
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_theta_min          3.992
_diffrn_reflns_theta_max          29.991
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.930
_diffrn_measured_fraction_theta_full  0.991
_diffrn_reflns_Laue_measured_fraction_max    0.930
_diffrn_reflns_Laue_measured_fraction_full   0.991
_diffrn_reflns_point_group_measured_fraction_max   0.930
_diffrn_reflns_point_group_measured_fraction_full  0.991
_reflns_number_total              1276
_reflns_number_gt                 1193
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0360P)²+19.0858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    difmap
_refine_ls_number_reflns          1276
_refine_ls_number_parameters      108
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0316
_refine_ls_R_factor_gt            0.0298
_refine_ls_wR_factor_ref          0.0776
_refine_ls_wR_factor_gt           0.0763
_refine_ls_goodness_of_fit_ref    0.694
_refine_ls_restrained_S_all       0.694
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
M4' Fe 0.000000 0.252(3) 0.500000 0.030(8) Uiso 0.038(8) 2 d S . P . .
ANA Na 0.000000 0.500000 0.000000 0.129(14) Uiso 0.29(2) 4 d S . . . .
Mg1 Mg 0.000000 0.08813(6) 0.500000 0.0067(4) Uani 0.965(6) 2 d S T P . .
Fe1 Fe 0.000000 0.08813(6) 0.500000 0.0067(4) Uani 0.035(6) 2 d S T P . .
Mg2 Mg 0.000000 0.17645(6) 0.000000 0.0065(4) Uani 0.959(5) 2 d S T P . .
Fe2 Fe 0.000000 0.17645(6) 0.000000 0.0065(4) Uani 0.041(5) 2 d S T P . .
Mg3 Mg 0.000000 0.000000 0.000000 0.0060(6) Uani 0.964(8) 4 d S T P . .
Fe3 Fe 0.000000 0.000000 0.000000 0.0060(6) Uani 0.036(8) 4 d S T P . .
M4 Ca 0.000000 0.27780(11) 0.500000 0.0104(3) Uani 0.962(8) 2 d S T P . .
O1 O 0.11042(18) 0.08624(10) 0.2177(3) 0.0086(3) Uani 1 1 d . . . . .
O2 O 0.11910(17) 0.17168(10) 0.7251(3) 0.0084(3) Uani 1 1 d . . . . .
OH3 O 0.1095(3) 0.000000 0.7154(5) 0.0104(5) Uani 1 2 d S T P . .
HO3 H 0.190907 0.013000 0.769700 0.14(3) Uiso 1 1 d . . . . .
O4 O 0.13385(19) 0.25176(10) 0.2099(3) 0.0111(3) Uani 1 1 d . . . . .
O5 O 0.34730(18) 0.13575(10) 0.1019(3) 0.0112(4) Uani 1 1 d . . . . .
O6 O 0.34404(18) 0.11736(10) 0.5942(3) 0.0109(4) Uani 1 1 d . . . . .
O7 O 0.3380(3) 0.000000 0.2850(5) 0.0122(5) Uani 1 2 d S T P . .
SiT1 Si 0.28048(7) 0.08425(4) 0.29753(12) 0.00623(16) Uani 0.883 1 d . . P . .
AlT1 Al 0.28048(7) 0.08425(4) 0.29753(12) 0.00623(16) Uani 0.117 1 d . . P . .
SiT2 Si 0.28922(7) 0.17143(4) -0.19456(12) 0.00653(16) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
M4' O2 2.04(3) 2_556 ?
M4' O2 2.04(3) . ?
M4' O4 2.2615(17) . ?
M4' O4 2.2615(17) 2_556 ?
M4' Mg1 2.96(5) . ?
M4' Mg2 2.97(2) . ?
M4' Mg2 2.97(2) 1_556 ?
ANA O7 2.457(3) 7 ?
ANA O7 2.457(3) 3_455 ?
ANA O5 2.9963(19) 8_455 ?
ANA O5 2.9963(19) 4 ?
ANA O5 2.9963(19) 3_455 ?
ANA O5 2.9963(19) 7 ?
ANA SiT1 3.3453(6) 8_455 ?
ANA SiT1 3.3453(6) 4 ?
ANA SiT1 3.3453(6) 3_455 ?
ANA SiT1 3.3453(6) 7 ?
Mg1 O1 2.0572(17) . ?
Mg1 O1 2.0572(17) 2_556 ?
Mg1 O2 2.0865(19) . ?
Mg1 O2 2.0866(19) 2_556 ?
Mg1 OH3 2.0890(18) 5_556 ?
Mg1 OH3 2.0890(18) . ?
Mg1 Mg3 3.0827(6) . ?
Mg1 Mg3 3.0827(6) 1_556 ?
Mg1 Mg2 3.0845(8) 1_556 ?
Mg2 O4 2.0173(19) 2 ?
Mg2 O4 2.0173(19) . ?
Mg2 O2 2.0879(16) 1_554 ?
Mg2 O2 2.0879(16) 2_556 ?
Mg2 O1 2.1262(19) . ?
Mg2 O1 2.1262(19) 2 ?
Mg3 OH3 2.061(2) 5_556 ?
Mg3 OH3 2.061(2) 1_554 ?
Mg3 O1 2.0718(17) 5 ?
Mg3 O1 2.0718(17) . ?
Mg3 O1 2.0718(17) 6 ?
Mg3 O1 2.0718(17) 2 ?
M4 O4 2.3100(18) . ?
M4 O4 2.3100(18) 2_556 ?
M4 O2 2.398(2) 2_556 ?
M4 O2 2.398(2) . ?
M4 O6 2.566(2) 7_556 ?
M4 O6 2.566(2) 8_455 ?
M4 O5 2.739(2) 7_556 ?
M4 O5 2.739(2) 8_455 ?
M4 SiT2 3.0756(9) 7 ?
M4 SiT2 3.0756(9) 8_456 ?
O1 SiT1 1.6195(18) . ?
O2 SiT2 1.6196(18) 1_556 ?
O4 SiT2 1.5928(19) 7 ?
O5 SiT1 1.6470(18) . ?
O5 SiT2 1.6536(18) . ?
O6 SiT1 1.6438(18) . ?
O6 SiT2 1.6723(18) 1_556 ?
O7 SiT1 1.6313(11) 6 ?
O7 SiT1 1.6313(11) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O2 M4' O2 89.7(19) 2_556 . ?
O2 M4' O4 87.3(8) 2_556 . ?
O2 M4' O4 92.6(9) . . ?
O2 M4' O4 92.6(9) 2_556 2_556 ?
O2 M4' O4 87.3(8) . 2_556 ?
O4 M4' O4 180(2) . 2_556 ?
O2 M4' Mg1 44.8(10) 2_556 . ?
O2 M4' Mg1 44.8(10) . . ?
O4 M4' Mg1 89.9(12) . . ?
O4 M4' Mg1 89.9(12) 2_556 . ?
O2 M4' Mg2 44.6(4) 2_556 . ?
O2 M4' Mg2 93.5(14) . . ?
O4 M4' Mg2 42.7(4) . . ?
O4 M4' Mg2 137.2(13) 2_556 . ?
Mg1 M4' Mg2 62.7(8) . . ?
O2 M4' Mg2 93.5(14) 2_556 1_556 ?
O2 M4' Mg2 44.6(4) . 1_556 ?
O4 M4' Mg2 137.2(13) . 1_556 ?
O4 M4' Mg2 42.7(4) 2_556 1_556 ?
Mg1 M4' Mg2 62.7(8) . 1_556 ?
Mg2 M4' Mg2 125.4(16) . 1_556 ?
O7 ANA O7 180.0 7 3_455 ?
O7 ANA O5 122.96(4) 7 8_455 ?
O7 ANA O5 57.04(4) 3_455 8_455 ?
O7 ANA O5 57.04(4) 7 4 ?
O7 ANA O5 122.96(4) 3_455 4 ?
O5 ANA O5 180.00(4) 8_455 4 ?
O7 ANA O5 122.96(4) 7 3_455 ?
O7 ANA O5 57.04(4) 3_455 3_455 ?
O5 ANA O5 109.86(7) 8_455 3_455 ?
O5 ANA O5 70.14(7) 4 3_455 ?
O7 ANA O5 57.04(4) 7 7 ?
O7 ANA O5 122.96(4) 3_455 7 ?
O5 ANA O5 70.14(7) 8_455 7 ?
O5 ANA O5 109.86(7) 4 7 ?
O5 ANA O5 180.0 3_455 7 ?
O7 ANA SiT1 152.394(16) 7 8_455 ?
O7 ANA SiT1 27.606(16) 3_455 8_455 ?
O5 ANA SiT1 29.45(3) 8_455 8_455 ?
O5 ANA SiT1 150.55(3) 4 8_455 ?
O5 ANA SiT1 82.76(3) 3_455 8_455 ?
O5 ANA SiT1 97.24(3) 7 8_455 ?
O7 ANA SiT1 27.606(16) 7 4 ?
O7 ANA SiT1 152.394(16) 3_455 4 ?
O5 ANA SiT1 150.55(3) 8_455 4 ?
O5 ANA SiT1 29.45(3) 4 4 ?
O5 ANA SiT1 97.24(3) 3_455 4 ?
O5 ANA SiT1 82.76(3) 7 4 ?
SiT1 ANA SiT1 180.000(19) 8_455 4 ?
O7 ANA SiT1 152.394(16) 7 3_455 ?
O7 ANA SiT1 27.606(16) 3_455 3_455 ?
O5 ANA SiT1 82.76(3) 8_455 3_455 ?
O5 ANA SiT1 97.24(3) 4 3_455 ?
O5 ANA SiT1 29.45(3) 3_455 3_455 ?
O5 ANA SiT1 150.55(3) 7 3_455 ?
SiT1 ANA SiT1 54.13(2) 8_455 3_455 ?
SiT1 ANA SiT1 125.87(2) 4 3_455 ?
O7 ANA SiT1 27.606(16) 7 7 ?
O7 ANA SiT1 152.394(16) 3_455 7 ?
O5 ANA SiT1 97.24(3) 8_455 7 ?
O5 ANA SiT1 82.76(3) 4 7 ?
O5 ANA SiT1 150.55(3) 3_455 7 ?
O5 ANA SiT1 29.45(3) 7 7 ?
SiT1 ANA SiT1 125.87(2) 8_455 7 ?
SiT1 ANA SiT1 54.13(2) 4 7 ?
SiT1 ANA SiT1 180.0 3_455 7 ?
O1 Mg1 O1 178.10(11) . 2_556 ?
O1 Mg1 O2 95.76(7) . . ?
O1 Mg1 O2 85.62(7) 2_556 . ?
O1 Mg1 O2 85.62(7) . 2_556 ?
O1 Mg1 O2 95.76(7) 2_556 2_556 ?
O2 Mg1 O2 87.33(10) . 2_556 ?
O1 Mg1 OH3 83.57(8) . 5_556 ?
O1 Mg1 OH3 94.98(9) 2_556 5_556 ?
O2 Mg1 OH3 176.54(8) . 5_556 ?
O2 Mg1 OH3 96.00(7) 2_556 5_556 ?
O1 Mg1 OH3 94.98(9) . . ?
O1 Mg1 OH3 83.57(8) 2_556 . ?
O2 Mg1 OH3 95.99(7) . . ?
O2 Mg1 OH3 176.54(8) 2_556 . ?
OH3 Mg1 OH3 80.70(11) 5_556 . ?
O1 Mg1 M4' 90.95(6) . . ?
O1 Mg1 M4' 90.95(6) 2_556 . ?
O2 Mg1 M4' 43.67(5) . . ?
O2 Mg1 M4' 43.66(5) 2_556 . ?
OH3 Mg1 M4' 139.65(6) 5_556 . ?
OH3 Mg1 M4' 139.65(6) . . ?
O1 Mg1 Mg3 41.88(5) . . ?
O1 Mg1 Mg3 136.67(6) 2_556 . ?
O2 Mg1 Mg3 137.59(5) . . ?
O2 Mg1 Mg3 90.51(5) 2_556 . ?
OH3 Mg1 Mg3 41.69(7) 5_556 . ?
OH3 Mg1 Mg3 87.68(7) . . ?
M4' Mg1 Mg3 121.095(18) . . ?
O1 Mg1 Mg3 136.67(6) . 1_556 ?
O1 Mg1 Mg3 41.88(5) 2_556 1_556 ?
O2 Mg1 Mg3 90.51(5) . 1_556 ?
O2 Mg1 Mg3 137.59(5) 2_556 1_556 ?
OH3 Mg1 Mg3 87.68(7) 5_556 1_556 ?
OH3 Mg1 Mg3 41.69(7) . 1_556 ?
M4' Mg1 Mg3 121.095(17) . 1_556 ?
Mg3 Mg1 Mg3 117.81(3) . 1_556 ?
O1 Mg1 Mg2 138.08(6) . 1_556 ?
O1 Mg1 Mg2 43.37(5) 2_556 1_556 ?
O2 Mg1 Mg2 42.38(5) . 1_556 ?
O2 Mg1 Mg2 89.45(6) 2_556 1_556 ?
OH3 Mg1 Mg2 138.34(7) 5_556 1_556 ?
OH3 Mg1 Mg2 92.37(6) . 1_556 ?
M4' Mg1 Mg2 58.85(2) . 1_556 ?
Mg3 Mg1 Mg2 179.95(4) . 1_556 ?
Mg3 Mg1 Mg2 62.244(18) 1_556 1_556 ?
O4 Mg2 O4 95.19(11) 2 . ?
O4 Mg2 O2 92.87(7) 2 1_554 ?
O4 Mg2 O2 90.31(7) . 1_554 ?
O4 Mg2 O2 90.31(7) 2 2_556 ?
O4 Mg2 O2 92.87(7) . 2_556 ?
O2 Mg2 O2 175.27(11) 1_554 2_556 ?
O4 Mg2 O1 170.39(8) 2 . ?
O4 Mg2 O1 92.74(7) . . ?
O2 Mg2 O1 92.51(7) 1_554 . ?
O2 Mg2 O1 83.86(7) 2_556 . ?
O4 Mg2 O1 92.74(7) 2 2 ?
O4 Mg2 O1 170.39(8) . 2 ?
O2 Mg2 O1 83.86(7) 1_554 2 ?
O2 Mg2 O1 92.51(7) 2_556 2 ?
O1 Mg2 O1 79.93(10) . 2 ?
O4 Mg2 M4' 91.7(6) 2 . ?
O4 Mg2 M4' 49.5(5) . . ?
O2 Mg2 M4' 139.8(5) 1_554 . ?
O2 Mg2 M4' 43.4(5) 2_556 . ?
O1 Mg2 M4' 89.3(7) . . ?
O1 Mg2 M4' 135.7(6) 2 . ?
O4 Mg2 M4' 49.5(5) 2 1_554 ?
O4 Mg2 M4' 91.7(6) . 1_554 ?
O2 Mg2 M4' 43.4(5) 1_554 1_554 ?
O2 Mg2 M4' 139.8(5) 2_556 1_554 ?
O1 Mg2 M4' 135.7(6) . 1_554 ?
O1 Mg2 M4' 89.3(7) 2 1_554 ?
M4' Mg2 M4' 125.4(16) . 1_554 ?
O4 Mg2 Mg1 91.23(5) 2 1_554 ?
O4 Mg2 Mg1 132.54(5) . 1_554 ?
O2 Mg2 Mg1 42.35(5) 1_554 1_554 ?
O2 Mg2 Mg1 134.14(6) 2_556 1_554 ?
O1 Mg2 Mg1 87.39(6) . 1_554 ?
O1 Mg2 Mg1 41.64(5) 2 1_554 ?
M4' Mg2 Mg1 176.2(8) . 1_554 ?
M4' Mg2 Mg1 58.4(8) 1_554 1_554 ?
O4 Mg2 Mg1 132.54(5) 2 . ?
O4 Mg2 Mg1 91.24(5) . . ?
O2 Mg2 Mg1 134.14(6) 1_554 . ?
O2 Mg2 Mg1 42.35(5) 2_556 . ?
O1 Mg2 Mg1 41.64(5) . . ?
O1 Mg2 Mg1 87.39(6) 2 . ?
M4' Mg2 Mg1 58.4(8) . . ?
M4' Mg2 Mg1 176.2(8) 1_554 . ?
Mg1 Mg2 Mg1 117.70(5) 1_554 . ?
OH3 Mg3 OH3 180.00(10) 5_556 1_554 ?
OH3 Mg3 O1 96.11(7) 5_556 5 ?
OH3 Mg3 O1 83.89(7) 1_554 5 ?
OH3 Mg3 O1 83.89(7) 5_556 . ?
OH3 Mg3 O1 96.11(7) 1_554 . ?
O1 Mg3 O1 180.0 5 . ?
OH3 Mg3 O1 83.89(7) 5_556 6 ?
OH3 Mg3 O1 96.11(7) 1_554 6 ?
O1 Mg3 O1 82.47(9) 5 6 ?
O1 Mg3 O1 97.53(9) . 6 ?
OH3 Mg3 O1 96.11(7) 5_556 2 ?
OH3 Mg3 O1 83.89(7) 1_554 2 ?
O1 Mg3 O1 97.53(9) 5 2 ?
O1 Mg3 O1 82.47(9) . 2 ?
O1 Mg3 O1 180.00(6) 6 2 ?
OH3 Mg3 Mg1 42.38(5) 5_556 . ?
OH3 Mg3 Mg1 137.62(5) 1_554 . ?
O1 Mg3 Mg1 138.48(5) 5 . ?
O1 Mg3 Mg1 41.52(5) . . ?
O1 Mg3 Mg1 91.61(5) 6 . ?
O1 Mg3 Mg1 88.39(5) 2 . ?
OH3 Mg3 Mg1 137.62(5) 5_556 5 ?
OH3 Mg3 Mg1 42.38(5) 1_554 5 ?
O1 Mg3 Mg1 41.52(5) 5 5 ?
O1 Mg3 Mg1 138.48(5) . 5 ?
O1 Mg3 Mg1 88.39(5) 6 5 ?
O1 Mg3 Mg1 91.61(5) 2 5 ?
Mg1 Mg3 Mg1 180.0 . 5 ?
OH3 Mg3 Mg1 137.62(5) 5_556 1_554 ?
OH3 Mg3 Mg1 42.38(5) 1_554 1_554 ?
O1 Mg3 Mg1 91.61(5) 5 1_554 ?
O1 Mg3 Mg1 88.39(5) . 1_554 ?
O1 Mg3 Mg1 138.48(5) 6 1_554 ?
O1 Mg3 Mg1 41.52(5) 2 1_554 ?
Mg1 Mg3 Mg1 117.81(3) . 1_554 ?
Mg1 Mg3 Mg1 62.19(3) 5 1_554 ?
OH3 Mg3 Mg1 42.38(5) 5_556 5_556 ?
OH3 Mg3 Mg1 137.62(5) 1_554 5_556 ?
O1 Mg3 Mg1 88.39(5) 5 5_556 ?
O1 Mg3 Mg1 91.61(5) . 5_556 ?
O1 Mg3 Mg1 41.52(5) 6 5_556 ?
O1 Mg3 Mg1 138.48(5) 2 5_556 ?
Mg1 Mg3 Mg1 62.19(3) . 5_556 ?
Mg1 Mg3 Mg1 117.81(3) 5 5_556 ?
Mg1 Mg3 Mg1 180.00(3) 1_554 5_556 ?
OH3 Mg3 Mg2 90.0 5_556 5 ?
OH3 Mg3 Mg2 90.0 1_554 5 ?
O1 Mg3 Mg2 41.24(5) 5 5 ?
O1 Mg3 Mg2 138.76(5) . 5 ?
O1 Mg3 Mg2 41.24(5) 6 5 ?
O1 Mg3 Mg2 138.76(5) 2 5 ?
Mg1 Mg3 Mg2 121.095(18) . 5 ?
Mg1 Mg3 Mg2 58.904(18) 5 5 ?
Mg1 Mg3 Mg2 121.096(17) 1_554 5 ?
Mg1 Mg3 Mg2 58.904(17) 5_556 5 ?
O4 M4 O4 156.49(13) . 2_556 ?
O4 M4 O2 78.36(7) . 2_556 ?
O4 M4 O2 82.88(7) 2_556 2_556 ?
O4 M4 O2 82.88(7) . . ?
O4 M4 O2 78.36(7) 2_556 . ?
O2 M4 O2 73.85(10) 2_556 . ?
O4 M4 O6 63.30(6) . 7_556 ?
O4 M4 O6 138.60(9) 2_556 7_556 ?
O2 M4 O6 137.32(5) 2_556 7_556 ?
O2 M4 O6 116.43(6) . 7_556 ?
O4 M4 O6 138.60(9) . 8_455 ?
O4 M4 O6 63.30(6) 2_556 8_455 ?
O2 M4 O6 116.42(6) 2_556 8_455 ?
O2 M4 O6 137.32(5) . 8_455 ?
O6 M4 O6 84.85(10) 7_556 8_455 ?
O4 M4 O5 109.30(6) . 7_556 ?
O4 M4 O5 84.36(6) 2_556 7_556 ?
O2 M4 O5 159.91(8) 2_556 7_556 ?
O2 M4 O5 88.42(6) . 7_556 ?
O6 M4 O5 59.30(6) 7_556 7_556 ?
O6 M4 O5 70.66(7) 8_455 7_556 ?
O4 M4 O5 84.36(6) . 8_455 ?
O4 M4 O5 109.30(6) 2_556 8_455 ?
O2 M4 O5 88.42(6) 2_556 8_455 ?
O2 M4 O5 159.91(8) . 8_455 ?
O6 M4 O5 70.66(7) 7_556 8_455 ?
O6 M4 O5 59.30(6) 8_455 8_455 ?
O5 M4 O5 110.48(10) 7_556 8_455 ?
O4 M4 SiT2 30.38(5) . 7 ?
O4 M4 SiT2 169.79(7) 2_556 7 ?
O2 M4 SiT2 106.78(5) 2_556 7 ?
O2 M4 SiT2 100.84(5) . 7 ?
O6 M4 SiT2 32.94(4) 7_556 7 ?
O6 M4 SiT2 113.52(7) 8_455 7 ?
O5 M4 SiT2 85.45(5) 7_556 7 ?
O5 M4 SiT2 74.89(5) 8_455 7 ?
O4 M4 SiT2 169.79(7) . 8_456 ?
O4 M4 SiT2 30.38(5) 2_556 8_456 ?
O2 M4 SiT2 100.84(5) 2_556 8_456 ?
O2 M4 SiT2 106.78(5) . 8_456 ?
O6 M4 SiT2 113.52(7) 7_556 8_456 ?
O6 M4 SiT2 32.94(4) 8_455 8_456 ?
O5 M4 SiT2 74.89(5) 7_556 8_456 ?
O5 M4 SiT2 85.45(5) 8_455 8_456 ?
SiT2 M4 SiT2 145.30(7) 7 8_456 ?
O4 M4 Mg2 38.68(5) . . ?
O4 M4 Mg2 123.26(8) 2_556 . ?
O2 M4 Mg2 40.52(4) 2_556 . ?
O2 M4 Mg2 81.31(6) . . ?
O6 M4 Mg2 97.80(4) 7_556 . ?
O6 M4 Mg2 134.88(4) 8_455 . ?
O5 M4 Mg2 147.16(4) 7_556 . ?
O5 M4 Mg2 79.03(4) 8_455 . ?
SiT2 M4 Mg2 66.261(18) 7 . ?
SiT2 M4 Mg2 137.94(3) 8_456 . ?
SiT1 O1 Mg1 120.98(9) . . ?
SiT1 O1 Mg3 119.26(10) . . ?
Mg1 O1 Mg3 96.60(7) . . ?
SiT1 O1 Mg2 120.64(10) . . ?
Mg1 O1 Mg2 94.99(7) . . ?
Mg3 O1 Mg2 98.80(7) . . ?
SiT2 O2 M4' 123.8(6) 1_556 . ?
SiT2 O2 Mg1 122.71(10) 1_556 . ?
M4' O2 Mg1 91.5(10) . . ?
SiT2 O2 Mg2 123.03(9) 1_556 1_556 ?
M4' O2 Mg2 91.96(11) . 1_556 ?
Mg1 O2 Mg2 95.28(7) . 1_556 ?
SiT2 O2 M4 118.31(9) 1_556 . ?
M4' O2 M4 7.9(9) . . ?
Mg1 O2 M4 99.41(7) . . ?
Mg2 O2 M4 91.21(7) 1_556 . ?
Mg3 OH3 Mg1 95.93(8) 1_556 . ?
Mg3 OH3 Mg1 95.93(8) 1_556 5_556 ?
Mg1 OH3 Mg1 99.30(11) . 5_556 ?
SiT2 O4 Mg2 144.29(11) 7 . ?
SiT2 O4 M4' 113.6(12) 7 . ?
Mg2 O4 M4' 87.7(8) . . ?
SiT2 O4 M4 102.45(10) 7 . ?
Mg2 O4 M4 95.64(8) . . ?
M4' O4 M4 11.7(12) . . ?
SiT1 O5 SiT2 135.79(12) . . ?
SiT1 O5 M4 94.00(8) . 7_556 ?
SiT2 O5 M4 119.56(10) . 7_556 ?
SiT1 O5 ANA 87.10(8) . 3_545 ?
SiT2 O5 ANA 102.54(8) . 3_545 ?
M4 O5 ANA 113.71(6) 7_556 3_545 ?
SiT1 O6 SiT2 137.63(12) . 1_556 ?
SiT1 O6 M4 100.65(8) . 7_556 ?
SiT2 O6 M4 90.53(8) 1_556 7_556 ?
SiT1 O7 SiT1 137.83(17) 6 . ?
SiT1 O7 ANA 108.14(9) 6 3_545 ?
SiT1 O7 ANA 108.14(9) . 3_545 ?
O1 SiT1 O7 110.91(11) . . ?
O1 SiT1 O6 110.88(9) . . ?
O7 SiT1 O6 109.05(12) . . ?
O1 SiT1 O5 112.12(9) . . ?
O7 SiT1 O5 107.65(11) . . ?
O6 SiT1 O5 106.04(9) . . ?
O1 SiT1 Mg3 34.47(6) . . ?
O7 SiT1 Mg3 78.53(9) . . ?
O6 SiT1 Mg3 135.49(7) . . ?
O5 SiT1 Mg3 113.24(7) . . ?
O1 SiT1 Mg1 33.37(6) . . ?
O7 SiT1 Mg1 111.81(9) . . ?
O6 SiT1 Mg1 79.92(6) . . ?
O5 SiT1 Mg1 135.46(7) . . ?
Mg3 SiT1 Mg1 57.590(16) . . ?
O1 SiT1 Mg2 34.09(6) . . ?
O7 SiT1 Mg2 135.78(10) . . ?
O6 SiT1 Mg2 110.02(7) . . ?
O5 SiT1 Mg2 80.47(7) . . ?
Mg3 SiT1 Mg2 59.15(2) . . ?
Mg1 SiT1 Mg2 56.929(17) . . ?
O1 SiT1 M4 128.10(7) . 7_556 ?
O7 SiT1 M4 120.88(9) . 7_556 ?
O6 SiT1 M4 49.97(7) . 7_556 ?
O5 SiT1 M4 56.07(7) . 7_556 ?
Mg3 SiT1 M4 159.06(3) . 7_556 ?
Mg1 SiT1 M4 115.15(3) . 7_556 ?
Mg2 SiT1 M4 100.06(3) . 7_556 ?
O1 SiT1 ANA 129.58(7) . 3_545 ?
O7 SiT1 ANA 44.26(9) . 3_545 ?
O6 SiT1 ANA 118.60(7) . 3_545 ?
O5 SiT1 ANA 63.44(7) . 3_545 ?
Mg3 SiT1 ANA 97.676(17) . 3_545 ?
Mg1 SiT1 ANA 151.80(3) . 3_545 ?
Mg2 SiT1 ANA 125.10(2) . 3_545 ?
M4 SiT1 ANA 92.72(2) 7_556 3_545 ?
O4 SiT2 O2 117.24(10) 7 1_554 ?
O4 SiT2 O5 109.50(10) 7 . ?
O2 SiT2 O5 109.48(9) 1_554 . ?
O4 SiT2 O6 103.67(10) 7 1_554 ?
O2 SiT2 O6 108.39(9) 1_554 1_554 ?
O5 SiT2 O6 108.11(9) . 1_554 ?
O4 SiT2 M4 47.17(7) 7 7 ?
O2 SiT2 M4 130.78(7) 1_554 7 ?
O5 SiT2 M4 119.73(7) . 7 ?
O6 SiT2 M4 56.54(7) 1_554 7 ?
O4 SiT2 Mg1 138.04(7) 7 1_554 ?
O2 SiT2 Mg1 32.58(6) 1_554 1_554 ?
O5 SiT2 Mg1 109.60(7) . 1_554 ?
O6 SiT2 Mg1 77.91(7) 1_554 1_554 ?
M4 SiT2 Mg1 119.97(2) 7 1_554 ?
O4 SiT2 Mg2 117.13(7) 7 . ?
O2 SiT2 Mg2 32.40(6) 1_554 . ?
O5 SiT2 Mg2 80.31(6) . . ?
O6 SiT2 Mg2 132.98(7) 1_554 . ?
M4 SiT2 Mg2 156.35(4) 7 . ?
Mg1 SiT2 Mg2 56.407(17) 1_554 . ?
O4 SiT2 M4 80.71(7) 7 1_554 ?
O2 SiT2 M4 37.44(7) 1_554 1_554 ?
O5 SiT2 M4 134.39(7) . 1_554 ?
O6 SiT2 M4 112.32(7) 1_554 1_554 ?
M4 SiT2 M4 100.06(2) 7 1_554 ?
Mg1 SiT2 M4 61.09(3) 1_554 1_554 ?
Mg2 SiT2 M4 56.846(19) . 1_554 ?
 
_refine_diff_density_max    1.213
_refine_diff_density_min   -0.916
_refine_diff_density_rms    0.124



_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n

loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{0df0deff-1bda-430f-b740-77bb548d3f9f}' y y y

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
"{0df0deff-1bda-430f-b740-77bb548d3f9f}" "_publcif_info_datablock.publ_exptl"

loop_
_publcif_info_cif.paper_type
 EX



_publcif_funding_html
;
;
