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_1565959
_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 Ni O5 S'
_chemical_formula_weight         172.79
_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                 117.51(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7979(11)
_cell_length_b                   7.6403(9)
_cell_length_c                   7.4489(12)
_cell_measurement_temperature    15(2)
_cell_volume                     343.14(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      15(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.900
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1157
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.443
_diffrn_reflns_theta_min         4.292
_exptl_absorpt_coefficient_mu    6.138
_exptl_crystal_density_diffrn    3.345
_exptl_crystal_F_000             344
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                398
_reflns_number_total             430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lt5044.cif
_cod_data_source_block           NiSO4H2O_He_15K
_cod_depositor_comments
'Adding full bibliography for 1565934--1565967.cif.'
_cod_original_cell_volume        343.15(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565959
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              2061
_shelx_hkl_checksum              72334