K(Na,K)Na~2~[Cu~2~(SO~4~)~4~]: a new highly porous anhydrous sulfate and evaluation of possible ion migration pathways
Siidra, Oleg I.; Charkin, Dmitry O.; Kovrugin, Vadim M.; Borisov, Artem S.; Acta Crystallographica Section B 77 (2021) 1003–1011; doi:10.1107/S2052520621010350

data_2108925
_publ_section_title
;
 K(Na,K)Na~2~[Cu~2~(SO~4~)~4~]: a new highly porous anhydrous sulfate and
 evaluation of possible ion migration pathways
;
_journal_coeditor_code           RM5054
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1003
_journal_page_last               1011
_journal_paper_doi               10.1107/S2052520621010350
_journal_volume                  77
_journal_year                    2021
_chemical_formula_sum            'Cu8 K5.13 Na10.87 O64 S16'
_chemical_formula_weight         2495.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.775(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.5085(9)
_cell_length_b                   9.3166(7)
_cell_length_c                   12.7894(10)
_cell_measurement_reflns_used    1760
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.999
_cell_measurement_theta_min      2.753
_cell_volume                     1419.29(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Apex II Duo'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13295
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.753
_exptl_absorpt_coefficient_mu    4.134
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.920
_exptl_crystal_description       prism
_exptl_crystal_F_000             1217
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.00090(19)
_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   1.022
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+1.0736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2656
_reflns_number_total             3393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rm5054sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1419.28(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108925
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              7680
_shelx_hkl_checksum              67077
_cod_database_fobs_code 2108925