Two new 3-D cadmium bromoplumbates: the only example of heterometallic bromoplumbate based on crown [Cd(Pb<sub>4</sub>O<sub>4</sub>)Br<sub>2</sub>] clusters.
Xiao, Hong; Zhou, Jian; Liu, Xing; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4833–4839; doi:10.1039/c8dt00428e

data_7045731
_publ_section_title
;
 Two new 3-D cadmium bromoplumbates: the only example of heterometallic
 bromoplumbate based on crown
 [Cd(Pb<sub>4</sub>O<sub>4</sub>)Br<sub>2</sub>] clusters.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4833
_journal_page_last               4839
_journal_paper_doi               10.1039/c8dt00428e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C4 H8 Br2 Cd O4 Pb2'
_chemical_formula_sum            'C4 H8 Br2 Cd O4 Pb2'
_chemical_formula_weight         806.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-28 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                84.67(3)
_cell_angle_beta                 89.27(2)
_cell_angle_gamma                63.92(3)
_cell_formula_units_Z            2
_cell_length_a                   7.531(6)
_cell_length_b                   8.246(7)
_cell_length_c                   10.797(8)
_cell_measurement_reflns_used    17470
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      3.01
_cell_volume                     599.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17470
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    36.428
_exptl_absorpt_correction_T_max  0.1848
_exptl_absorpt_correction_T_min  0.1081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.238
_refine_diff_density_min         -2.635
_refine_diff_density_rms         0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+5.0880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                2426
_reflns_number_total             2854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00428e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7045731--7045732.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7045731