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_4336253
_publ_section_title
;
 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            'B3 Br3 O13 Pb10'
_chemical_formula_weight         2552.06
_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                 114.337(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.482(9)
_cell_length_b                   8.947(5)
_cell_length_c                   16.645(9)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.69
_cell_volume                     2236(2)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0577
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6670
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    80.384
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Face-indexed
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    7.579
_exptl_crystal_description       block
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.066
_refine_diff_density_max         2.862
_refine_diff_density_min         -2.417
_refine_diff_density_rms         0.578
_refine_ls_extinction_coef       0.000098(8)
_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   0.995
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2544
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                1886
_reflns_number_total             2544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401655h_si_003_1.cif
_cod_data_source_block           Pb2(O4Pb8)(BO3)3Br3
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4336253