Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K
Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald; IUCrJ 9 (2022) 194–203; doi:10.1107/S2052252521012720

data_1565948
_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            'Fe H2 Mg0 O5 S'
_chemical_formula_weight         169.93
_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-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 118.515(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0696(10)
_cell_length_b                   7.5620(10)
_cell_length_c                   7.7669(10)
_cell_measurement_temperature    233(2)
_cell_volume                     364.85(9)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10393
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         39.993
_diffrn_reflns_theta_min         4.194
_exptl_absorpt_coefficient_mu    4.589
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.5607
_exptl_absorpt_correction_type   multi-scan
_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_crystal_density_diffrn    3.094
_exptl_crystal_F_000             336
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.079(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0132
_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/[\s^2^(Fo^2^)+(0.0170P)^2^+0.1700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1117
_reflns_number_total             1133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lt5044.cif
_cod_data_source_block           FeSO4H2O_N2_233K
_cod_depositor_comments
'Adding full bibliography for 1565934--1565967.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565948
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              59652
_shelx_hkl_checksum              41585