Bis(μ-biphenyl-2,2'-dicarboxylato)bis[aqua(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(II)]
Dong, Xi-Yan; Xu, Xiao-Jie; Yang, Lei; Acta Crystallographica Section E 65 (2009) m1360–; doi:10.1107/S1600536809040628

data_2223878
_publ_section_title
Bis(\m-biphenyl-2,2'-dicarboxylato)bis[aqua(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)]
_journal_coeditor_code           JH2107
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1360
_journal_paper_doi               10.1107/S1600536809040628
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (C14 H8 O4)2 (C12 H12 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C52 H44 Cd2 N4 O10'
_chemical_formula_sum            'C52 H44 Cd2 N4 O10'
_chemical_formula_weight         1109.71
_chemical_name_systematic
;
Bis(\m-biphenyl-2,2'-dicarboxylato)bis[aqua(4,4'-dimethyl-2,2'-
bipyridine)copper(II)]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.413(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.104(3)
_cell_length_b                   15.395(2)
_cell_length_c                   18.289(3)
_cell_measurement_reflns_used    3688
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.2515
_cell_measurement_theta_min      2.646
_cell_volume                     4664.2(13)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13512
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.8138
_exptl_absorpt_correction_T_min  0.7853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0562P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                3108
_reflns_number_total             4594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2107.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223878
_cod_database_fobs_code          2223878