Pentaaqua(1<i>H</i>-benzimidazole-5,6-dicarboxylato-κ<i>N</i>^3^)copper(II) pentahydrate
Gao, Qian; Gao, Wei-Hong; Zhang, Chao-Yan; Xie, Ya-Bo; Acta Crystallographica Section E 64 (2008) m928–; doi:10.1107/S1600536808017595

data_2218746
_publ_section_title
;
 Pentaaqua(1<i>H</i>-benzimidazole-5,6-dicarboxylato-\k<i>N</i>^3^)copper(II)
 pentahydrate
;
_journal_coeditor_code           KJ2082
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m928
_journal_paper_doi               10.1107/S1600536808017595
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C9 H4 N2 O4) (H2 O)5], 5H2 O'
_chemical_formula_moiety         'C9 H14 Cu N2 O9, 5(H2 O)'
_chemical_formula_sum            'C9 H24 Cu N2 O14'
_chemical_formula_weight         447.84
_chemical_name_systematic
;
Pentaaqua(1<i>H</i>-benzimidazole-5,6-dicarboxylato-\kN^3^)copper(II)
pentahydrate
;
_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
_cell_angle_alpha                78.15490(10)
_cell_angle_beta                 78.62240(10)
_cell_angle_gamma                74.88040(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8449(5)
_cell_length_b                   11.4381(8)
_cell_length_c                   12.3549(9)
_cell_measurement_reflns_used    2164
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.73
_cell_volume                     903.29(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4648
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.7483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0394P)^2^+1.2855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                2774
_reflns_number_total             3164
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2082.cif
_cod_data_source_block           I
_cod_database_code               2218746
_cod_database_fobs_code          2218746