Square-grid coordination networks of diaquabis(4,4'-bipyridyl)copper(II) crosslinked by hydrogen bonds through two monoanions of 1-benzofuran-2,3-dicarboxylic acid and five molecules of water
Koner, Rajesh; Goldberg, Israel; Acta Crystallographica Section C 65 (2009) m62–m65; doi:10.1107/S0108270109000353

data_2016945
_publ_section_title
;
 Square-grid coordination networks of
 diaquabis(4,4'-bipyridyl)copper(II) crosslinked by hydrogen bonds
 through two monoanions of 1-benzofuran-2,3-dicarboxylic acid and five
 molecules of water
;
_journal_coeditor_code           DN3104
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m62
_journal_page_last               m65
_journal_paper_doi               10.1107/S0108270109000353
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu (C10 H8 N2)2 (H2 O)2] (C10 H5 O5)2, 5H2 O'
_chemical_formula_moiety
'C20 H20 Cu N4 O2 2+, 2(C10 H5 O5 -), 5(H2 O)'
_chemical_formula_sum            'C40 H40 Cu N4 O17'
_chemical_formula_weight         912.30
_chemical_name_systematic
;
poly[[[diaquacopper(II)]-di-\m-4,4'-bipyridyl]
bis(3-carboxy-1-benzofuran-2-carboxylate) pentahydrate]
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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            8
_cell_length_a                   15.8470(2)
_cell_length_b                   22.2874(3)
_cell_length_c                   22.5446(3)
_cell_measurement_reflns_used    10233
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      1.58
_cell_volume                     7962.49(18)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.7\% \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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58792
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.972
_refine_diff_density_min         -0.882
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9628
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0650
_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^)+(0.1107P)^2^+9.1733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                6077
_reflns_number_total             9629
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P ccn'
_cod_database_code               2016945
_cod_database_fobs_code          2016945