Bis(μ-4-bromobenzoato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';<i>O</i>:<i>O</i>,<i>O</i>'-bis[μ-1,3-bis(pyridin-4-yl)propane-κ^2^<i>N</i>:<i>N</i>']bis[(4-bromobenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium]
Liu, Dong; Zi, Yan-Qin; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m1621–; doi:10.1107/S1600536811043996

data_2232396
_publ_section_title
;
 Bis(\m-4-bromobenzoato)-\k^3^<i>O</i>,<i>O</i>':<i>O</i>';<i>O</i>:<i>O</i>,<i>O</i>'-bis[\m-1,3-bis(pyridin-4-yl)propane-\k^2^<i>N</i>:<i>N</i>']bis[(4-bromobenzoato-\k^2^<i>O</i>,<i>O</i>')cadmium]
;
_journal_coeditor_code           LR2033
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1621
_journal_paper_doi               10.1107/S1600536811043996
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd2 (C7 H4 Br O2)4 (C13 H14 N2)2]'
_chemical_formula_moiety         'C54 H44 Br4 Cd2 N4 O8'
_chemical_formula_sum            'C54 H44 Br4 Cd2 N4 O8'
_chemical_formula_weight         1421.35
_chemical_name_systematic
;
Bis(\m-4-bromobenzoato)-\k^3^<i>O</i>,<i>O</i>':<i>O</i>';<i>O</i>:<i>O</i>,
<i>O</i>'-bis[\m-1,3-bis(pyridin-4-yl)propane-\k^2^<i>N</i>:<i>N</i>']bis[(4-
bromobenzoato-\k^2^<i>O</i>,<i>O</i>')cadmium]
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7829(10)
_cell_length_b                   13.7829
_cell_length_c                   27.8235(17)
_cell_measurement_reflns_used    18739
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      3.0320
_cell_volume                     5285.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury area-detector'
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25017
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.886
_exptl_absorpt_correction_T_max  0.2555
_exptl_absorpt_correction_T_min  0.1738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.712
_refine_ls_abs_structure_details 'Flack (1983), 2533 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                5452
_reflns_number_total             6020
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2033.cif
_cod_data_source_block           I
_cod_database_code               2232396
_cod_database_fobs_code          2232396