Copper‒lead selenite bromides: a new large family of compounds partly having Cu^2+^ substructures derivable from kagome nets
Siidra, Oleg I.; Kozin, Michael S.; Depmeier, Wulf; Kayukov, Roman A.; Kovrugin, Vadim M.; Acta Crystallographica Section B 74 (2018) 712–724; doi:10.1107/S2052520618016542

data_2108345
_publ_section_title
;
 Copper--lead selenite bromides: a new large family of compounds partly
 having Cu^2+^ substructures derivable from kagome nets
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              712
_journal_page_last               724
_journal_paper_doi               10.1107/S2052520618016542
_journal_volume                  74
_journal_year                    2018
_chemical_formula_sum            'Br1.75 Cu2.5 O4 Pb0.5 Se'
_chemical_formula_weight         545.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.843(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.049(10)
_cell_length_b                   6.226(3)
_cell_length_c                   12.726(7)
_cell_measurement_reflns_used    1494
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.767
_cell_measurement_theta_min      1.701
_cell_volume                     1419.7(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_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  0.0667
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7541
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.767
_diffrn_reflns_theta_min         1.701
_exptl_absorpt_coefficient_mu    34.175
_exptl_crystal_density_diffrn    5.103
_exptl_crystal_description       prism
_exptl_crystal_F_000             1926
_refine_diff_density_max         1.796
_refine_diff_density_min         -2.044
_refine_diff_density_rms         0.392
_refine_ls_extinction_coef       0.00017(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   0.944
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0208P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1629
_reflns_number_total             2401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ps5074sup1.cif
_cod_data_source_block           CuPbOXO1
_cod_original_cell_volume        1419.5(13)
_cod_original_formula_sum        'Br1.75 Cu2.50 O4 Pb0.50 Se'
_cod_database_code               2108345
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              35577
_shelx_hkl_checksum              42682
_cod_database_fobs_code 2108345