Tracing electron density changes in langbeinite under pressure
Gajda, Roman; Zhang, Dongzhou; Parafiniuk, Jan; Dera, Przemysław; Woźniak, Krzysztof; IUCrJ 9 (2022) 146–162; doi:10.1107/S2052252521012628

data_1565831
_publ_section_title
;
 Tracing electron density changes in langbeinite under pressure
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              146
_journal_page_last               162
_journal_paper_doi               10.1107/S2052252521012628
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'K2 Mg2 O12 S3'
_chemical_formula_sum            'K2 Mg2 O12 S3'
_chemical_formula_weight         415.00
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.90450(7)
_cell_length_b                   9.90450(7)
_cell_length_c                   9.90450(7)
_cell_measurement_reflns_used    2862
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7000
_cell_measurement_theta_min      2.1720
_cell_volume                     971.623(12)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  '13-BM-C station at the APS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_number            3008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        15.094
_diffrn_reflns_theta_max         27.695
_diffrn_reflns_theta_min         1.776
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale grey'
_exptl_crystal_density_diffrn    2.837
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
 Flack x determined using 1033 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5
_refine_ls_number_reflns         2504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.028
_refine_ls_R_Fsqd_factor         0.045
_refine_ls_shift/su_max          0.00236
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.052
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.849
_reflns_number_gt                2712
_reflns_number_total             3008
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ti5023.cif
_cod_data_source_block           Langbeinite_synchrotron_source_multipole
_cod_depositor_comments
'Adding full bibliography for 1565826--1565831.cif.'
_cod_original_cell_volume        971.62(2)
_cod_database_code               1565831