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_2108344
_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            'Br0.4 Cu1.5 O7.5 Pb1.2 Se2.5'
_chemical_formula_weight         693.30
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.769(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.502(7)
_cell_length_b                   5.2408(19)
_cell_length_c                   16.469(6)
_cell_measurement_reflns_used    1740
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.990
_cell_measurement_theta_min      2.142
_cell_volume                     1641.6(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex 2 Duo'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8724
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.990
_diffrn_reflns_theta_min         2.142
_exptl_absorpt_coefficient_mu    41.456
_exptl_crystal_density_diffrn    5.610
_exptl_crystal_description       prism
_exptl_crystal_F_000             2407
_refine_diff_density_max         4.688
_refine_diff_density_min         -4.620
_refine_diff_density_rms         0.356
_refine_ls_extinction_coef       0.00010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2192
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0390P)^2^+98.6741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1856
_reflns_number_total             2192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ps5074sup1.cif
_cod_data_source_block           CuPb324
_cod_original_formula_sum        'Br0.40 Cu1.50 O7.50 Pb1.20 Se2.50'
_cod_database_code               2108344
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              11398
_shelx_hkl_checksum              59606
_cod_database_fobs_code 2108344