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#$Date: 2022-03-06 06:37:54 +0200 (Sun, 06 Mar 2022) $
#$Revision: 273468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/59/1565935.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1565935
loop_
_publ_author_name
'Wildner, Manfred'
'Zakharov, Boris A.'
'Bogdanov, Nikita E.'
'Talla, Dominik'
'Boldyreva, Elena V.'
'Miletich, Ronald'
_publ_section_title
;
 Crystallography relevant to Mars and Galilean icy moons: crystal behavior
 of kieserite-type monohydrate sulfates at extraterrestrial conditions
 down to 15 K
;
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              194
_journal_page_last               203
_journal_paper_doi               10.1107/S2052252521012720
_journal_volume                  9
_journal_year                    2022
_chemical_formula_sum            'H2 Mg O5 S'
_chemical_formula_weight         138.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 117.821(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8560(9)
_cell_length_b                   7.6675(8)
_cell_length_c                   7.6008(10)
_cell_measurement_temperature    30(2)
_cell_volume                     353.38(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      30(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.847
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1031
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.210
_diffrn_reflns_theta_min         4.247
_exptl_absorpt_coefficient_mu    0.974
_exptl_crystal_density_diffrn    2.601
_exptl_crystal_F_000             280
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.133(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0780P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                352
_reflns_number_total             410
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lt5044.cif
_cod_data_source_block           MgSO4H2O_He_30K
_cod_depositor_comments
'Adding full bibliography for 1565934--1565967.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565935
_shelx_shelxl_version_number     2018/3
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Mg Mg 0.000000 0.500000 0.000000 0.0057(5) Uani 1 2 d S . P . .
S S 0.000000 0.15735(13) 0.250000 0.0046(5) Uani 1 2 d S T P . .
O1 O 0.1756(3) 0.0480(3) 0.3969(3) 0.0073(6) Uani 1 1 d . . . . .
O2 O 0.0959(3) 0.2699(3) 0.1514(3) 0.0070(6) Uani 1 1 d . . . . .
O3 O 0.000000 0.6338(4) 0.250000 0.0062(8) Uani 1 2 d S T P . .
H H 0.094(7) 0.690(7) 0.284(6) 0.013(11) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Mg O1 180.0 8_455 4 ?
O1 Mg O2 93.90(8) 8_455 . ?
O1 Mg O2 86.10(8) 4 . ?
O1 Mg O2 86.10(8) 8_455 5_565 ?
O1 Mg O2 93.90(8) 4 5_565 ?
O2 Mg O2 180.00(12) . 5_565 ?
O1 Mg O3 91.40(7) 8_455 5_565 ?
O1 Mg O3 88.60(7) 4 5_565 ?
O2 Mg O3 87.32(10) . 5_565 ?
O2 Mg O3 92.68(10) 5_565 5_565 ?
O1 Mg O3 88.60(7) 8_455 . ?
O1 Mg O3 91.40(7) 4 . ?
O2 Mg O3 92.68(10) . . ?
O2 Mg O3 87.32(10) 5_565 . ?
O3 Mg O3 180.0 5_565 . ?
O1 S O1 110.13(19) . 2 ?
O1 S O2 108.54(11) . . ?
O1 S O2 110.41(11) 2 . ?
O1 S O2 110.41(11) . 2 ?
O1 S O2 108.54(11) 2 2 ?
O2 S O2 108.79(18) . 2 ?
S O1 Mg 139.96(14) . 4_545 ?
S O2 Mg 133.34(12) . . ?
Mg O3 Mg 123.26(16) . 2 ?
Mg O3 H 103(3) . . ?
Mg O3 H 110(3) 2 . ?
Mg O3 H 110(3) . 2 ?
Mg O3 H 103(3) 2 2 ?
H O3 H 106(8) . 2 ?
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
Mg O1 2.017(2) 8_455 ?
Mg O1 2.017(2) 4 ?
Mg O2 2.040(2) . ?
Mg O2 2.040(2) 5_565 ?
Mg O3 2.1596(17) 5_565 ?
Mg O3 2.1596(17) . ?
S O1 1.465(2) . ?
S O1 1.465(2) 2 ?
S O2 1.483(2) . ?
S O2 1.483(2) 2 ?
O3 H 0.72(4) . ?
O3 H 0.72(4) 2 ?
