Special \ιnfty1[OPb2] Chains and \ιnfty1[O2Pb3] Ribbons Based on OPb4 Anion-Centered Tetrahedra in Pb2(O4Pb8)(BO3)3Br3 and Pb2(O8Pb12)(BO3)2Br6
Lingyun Dong; Shilie Pan; Ying Wang; Hongwei Yu; Xiaoyu Dong; Shujuan Han; Min Zhang; Inorganic Chemistry 52 (2013) 11377–11384; doi:10.1021/ic401655h

data_4336254
_publ_section_title
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 Special \\infty1[OPb2] Chains and \\infty1[O2Pb3] Ribbons Based on OPb4
 Anion-Centered Tetrahedra in Pb2(O4Pb8)(BO3)3Br3 and Pb2(O8Pb12)(BO3)2Br6
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11377
_journal_page_last               11384
_journal_paper_doi               10.1021/ic401655h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'B2 Br6 O14 Pb14'
_chemical_formula_weight         3625.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.882(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.197(2)
_cell_length_b                   8.9284(14)
_cell_length_c                   21.278(3)
_cell_measurement_reflns_used    4026
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.97
_cell_volume                     3048.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24517
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    84.917
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2799
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Face-indexed
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    7.901
_exptl_crystal_description       block
_exptl_crystal_F_000             5920
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.066
_refine_diff_density_max         4.113
_refine_diff_density_min         -2.579
_refine_diff_density_rms         0.707
_refine_ls_extinction_coef       0.000115(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0533P)^2^+131.2729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                2719
_reflns_number_total             3471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401655h_si_003_2.cif
_cod_data_source_block           Pb2(O8Pb12)(BO3)2Br6
_cod_database_code               4336254