Bis(μ-biphenyl-2,2'-dicarboxylato)bis[(2,2'-bipyridine)copper(II)]
Guo, Hong-Xu; Liang, Min; Lin, Bin; Wang, Qing-Hua; Li, Xi-Zhong; Acta Crystallographica Section E 64 (2008) m1171–m1172; doi:10.1107/S160053680802583X

data_2219411
_publ_section_title
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 Bis(\m-biphenyl-2,2'-dicarboxylato)bis[(2,2'-bipyridine)copper(II)]
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_journal_coeditor_code           OM2255
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1171
_journal_page_last               m1172
_journal_paper_doi               10.1107/S160053680802583X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (C14 H8 O4)2 (C10 H8 N2)2]'
_chemical_formula_moiety         'C48 H32 Cu2 N4 O8'
_chemical_formula_sum            'C48 H32 Cu2 N4 O8'
_chemical_formula_weight         919.87
_chemical_name_systematic
;
Bis(\m-biphenyl-2,2'-dicarboxylato)bis[(2,2'-bipyridine)copper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.234(2)
_cell_length_b                   13.336(3)
_cell_length_c                   15.431(6)
_cell_measurement_reflns_used    19150
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.05
_cell_volume                     1957.1(10)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD 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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18687
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0364
_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^)+(0.08P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                3708
_reflns_number_total             4472
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2255.cif
_cod_data_source_block           I
_cod_depositor_comments
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2017-05-09
Formula fixed to be consistent with the Z value and the molecular structure
of the compound.                 miguel
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_cod_original_cell_volume        1957.1(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C96 H64 Cu4 N8 O16'
_cod_original_formula_weight     1839.75
_cod_database_code               2219411
_cod_database_fobs_code          2219411