Bis(μ-3-chlorobenzene-1,2-dicarboxylato-κ^2^<i>O</i>^2^:<i>O</i>^2^)bis[diaqua(5,5'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(II)]
Li, Fu-An; Xu, Fu; Hu, Xiao-Ming; Acta Crystallographica Section E 67 (2011) m1366–; doi:10.1107/S1600536811035112

data_2231922
_publ_section_title
;
 Bis(\m-3-chlorobenzene-1,2-dicarboxylato-\k^2^<i>O</i>^2^:<i>O</i>^2^)bis[diaqua(5,5'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)]
;
_journal_coeditor_code           HY2462
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1366
_journal_paper_doi               10.1107/S1600536811035112
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 (C8 H3 Cl O4)2 (C12 H12 N2)2 (H2 O)4]'
_chemical_formula_moiety         'C40 H38 Cl2 Cu2 N4 O12'
_chemical_formula_sum            'C40 H38 Cl2 Cu2 N4 O12'
_chemical_formula_weight         964.72
_chemical_name_systematic
;
Bis(\m-3-chlorobenzene-1,2-dicarboxylato-
\k^2^<i>O</i>^2^:<i>O</i>^2^)bis[diaqua(5,5'-dimethyl-2,2'-bipyridine-
\k^2^<i>N</i>,<i>N</i>')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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.806(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6908(7)
_cell_length_b                   11.8643(6)
_cell_length_c                   17.2869(13)
_cell_measurement_reflns_used    2332
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.95
_cell_volume                     1968.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7602
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  0.7921
_exptl_absorpt_correction_T_min  0.7738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0451P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                2845
_reflns_number_total             3450
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2462.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231922
_cod_database_fobs_code          2231922