Tetrakis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)(nitrato-κ<i>O</i>)copper(II) nitrate
Zhou, Fu-Lin; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m792–; doi:10.1107/S1600536811018885

data_2230561
_publ_section_title
;
 Tetrakis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)(nitrato-\k<i>O</i>)copper(II)
 nitrate
;
_journal_coeditor_code           ZS2111
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m792
_journal_paper_doi               10.1107/S1600536811018885
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (N O3) (C7 H6 N2)4] N O3'
_chemical_formula_moiety         'C28 H24 Cu N9 O3 +, N O3 -'
_chemical_formula_sum            'C28 H24 Cu N10 O6'
_chemical_formula_weight         660.12
_chemical_name_systematic
;
Tetrakis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)(nitrato-\k<i>O</i>)copper(II)
nitrate
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                   15.7181(2)
_cell_length_b                   24.9338(3)
_cell_length_c                   15.1048(2)
_cell_measurement_reflns_used    5605
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.54
_cell_measurement_theta_min      2.92
_cell_volume                     5919.75(13)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0356
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7285
_diffrn_reflns_theta_full        70.67
_diffrn_reflns_theta_max         70.67
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.9121
_exptl_absorpt_correction_T_min  0.8595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.313
_refine_ls_abs_structure_details 'Flack (1983), 1676 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0810P)^2^+2.0279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                4779
_reflns_number_total             5038
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2111.cif
_cod_data_source_block           I
_cod_database_code               2230561
_cod_database_fobs_code          2230561