Bis(2-aminomethyl-1<i>H</i>-benzimidazole-κ^2^<i>N</i>^2^,<i>N</i>^3^)bis(nitrato-κ<i>O</i>)copper(II)
Zhao, Jing; Zhang, Heng; Zhai, Xueliang; Zhu, Guoyi; Acta Crystallographica Section E 68 (2012) m767–; doi:10.1107/S1600536812020910

data_2235082
_publ_section_title
;
 Bis(2-aminomethyl-1<i>H</i>-benzimidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^)bis(nitrato-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           HY2548
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m767
_journal_paper_doi               10.1107/S1600536812020910
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (N O3)2 (C8 H9 N3)2]'
_chemical_formula_moiety         'C16 H18 Cu N8 O6'
_chemical_formula_sum            'C16 H18 Cu N8 O6'
_chemical_formula_weight         481.93
_chemical_name_systematic
;
Bis(2-aminomethyl-1<i>H</i>-benzimidazole-
\k^2^<i>N</i>^2^,<i>N</i>^3^)bis(nitrato-\k<i>O</i>)copper(II)
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   24.6913(8)
_cell_length_b                   24.6913(8)
_cell_length_c                   7.9620(5)
_cell_measurement_reflns_used    5478
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.73
_cell_volume                     4203.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      184(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7196
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2223
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0233
_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^)+(0.0358P)^2^+6.4022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                1764
_reflns_number_total             1833
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2548.cif
_cod_data_source_block           I
_cod_original_cell_volume        4203.8(4)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2235082
_cod_database_fobs_code          2235082