Expanding the family of mineral-like anhydrous alkali copper sulfate framework structures: new phases, topological analysis and evaluation of ion migration potentialities
Borisov, Artem S.; Siidra, Oleg I.; Kovrugin, Vadim M.; Golov, Andrey A.; Depmeier, Wulf; Nazarchuk, Evgeny V.; Holzheid, Astrid; Journal of Applied Crystallography 54 (2021) 237–250; doi:10.1107/S1600576720015824

data_2300673
_publ_section_title
;
 Expanding the family of mineral-like anhydrous alkali copper sulfate
 framework structures: new phases, topological analysis and evaluation of
 ion migration potentialities
;
_journal_coeditor_code           IU5009
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              237
_journal_page_last               250
_journal_paper_doi               10.1107/S1600576720015824
_journal_volume                  54
_journal_year                    2021
_chemical_formula_sum            'Cu K0.67 O5.33 S1.33'
_chemical_formula_weight         217.69
_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'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 112.4500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   13.6088(5)
_cell_length_b                   11.9627(5)
_cell_length_c                   17.0791(7)
_cell_measurement_reflns_used    2344
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.999
_cell_measurement_theta_min      2.581
_cell_volume                     2569.72(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX 2 Duo'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12218
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.581
_exptl_absorpt_coefficient_mu    6.316
_exptl_crystal_density_diffrn    3.376
_exptl_crystal_description       prism
_exptl_crystal_F_000             2536
_refine_diff_density_max         1.401
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00040(4)
_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   1.027
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0307P)^2^+6.8205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2746
_reflns_number_total             3093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            iu5009sup1.cif
_cod_data_source_block           K2Cu3SO44
_cod_depositor_comments
'Adding full bibliography for 2300673--2300674.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2300673
_cod_database_fobs_code          2300673
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              78801
_shelx_hkl_checksum              43510