Probing the supramolecular interaction synthons of 1-benzofuran-2,3-dicarboxylic acid in its monoanionic form
Koner, Rajesh; Goldberg, Israel; Acta Crystallographica Section C 65 (2009) m37–m41; doi:10.1107/S0108270108040419

data_2016917
_publ_section_title
;
 Probing the supramolecular interaction synthons of
 1-benzofuran-2,3-dicarboxylic acid in its monoanionic form
;
_journal_coeditor_code           FG3067
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m37
_journal_page_last               m41
_journal_paper_doi               10.1107/S0108270108040419
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C10 H5 O5)2 (C3 H4 N2)4]'
_chemical_formula_moiety         'C32 H26 Cu N8 O10'
_chemical_formula_sum            'C32 H26 Cu N8 O10'
_chemical_formula_weight         746.15
_chemical_name_systematic
;
Bis(3-carboxy-1-benzofuran-2-carboxylato-\kO^3^)tetrakis(1H-imidazole-
\kN^3^)copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                107.5049(12)
_cell_angle_beta                 108.4826(14)
_cell_angle_gamma                99.4472(9)
_cell_formula_units_Z            1
_cell_length_a                   8.1383(2)
_cell_length_b                   9.9782(3)
_cell_length_c                   11.3225(2)
_cell_measurement_reflns_used    2893
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.01
_cell_volume                     796.68(4)
_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>,  1994)'
_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 area-detector'
_diffrn_measurement_method       '1 deg. \f and \w scans'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8773
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.8329
_exptl_absorpt_correction_T_min  0.7264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             383
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.6699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                3386
_reflns_number_total             3753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3067.cif
_cod_data_source_block           II
_cod_database_code               2016917
_cod_database_fobs_code          2016917