μ-4,4'-Bipyridine-bis[aqua(4-hydroxypyridine-2,6-dicarboxylato)copper(II)]
Chen, Xiao-Li; Qiao, Ya-Li; Gao, Lou-Jun; Cui, Hua-Li; Zhang, Mei-Li; Acta Crystallographica Section E 68 (2012) m326–m327; doi:10.1107/S1600536812004758

data_2233782
_publ_section_title
;
 \m-4,4'-Bipyridine-bis[aqua(4-hydroxypyridine-2,6-dicarboxylato)copper(II)]
;
_journal_coeditor_code           FF2054
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m326
_journal_page_last               m327
_journal_paper_doi               10.1107/S1600536812004758
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C7 H3 N O5)2 (C10 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C24 H18 Cu2 N4 O12'
_chemical_formula_sum            'C24 H18 Cu2 N4 O12'
_chemical_formula_weight         681.50
_chemical_name_systematic
;
\m-4,4'-Bipyridine-bis[aqua(4-hydroxypyridine-2,6-dicarboxylato)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                 100.044(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3945(9)
_cell_length_b                   18.433(2)
_cell_length_c                   7.8686(10)
_cell_measurement_reflns_used    2433
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.21
_cell_volume                     1198.9(2)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6528
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.595
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2433
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0447P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                1972
_reflns_number_total             2433
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ff2054.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233782
_cod_database_fobs_code          2233782