{2-[6-(1<i>H</i>-Benzimidazol-2-yl-κ<i>N</i>^3^)-2-pyridyl-κ<i>N</i>]benzimidazolato-κ<i>N</i>}(dicyanamido-κ<i>N</i>)(methanol-κ<i>O</i>)copper(II)
Hu, Jingchun; Zhang, Jinfang; Zhang, Weiming; Zhang, Chi; Acta Crystallographica Section E 67 (2011) m61–; doi:10.1107/S1600536810050178

data_2228657
_publ_section_title
;
 {2-[6-(1<i>H</i>-Benzimidazol-2-yl-\k<i>N</i>^3^)-2-pyridyl-\k<i>N</i>]benzimidazolato-\k<i>N</i>}(dicyanamido-\k<i>N</i>)(methanol-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           BT5405
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m61
_journal_paper_doi               10.1107/S1600536810050178
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C19 H12 N5) (C2 N3) (C H4 O)]'
_chemical_formula_moiety         'C22 H16 Cu N8 O'
_chemical_formula_sum            'C22 H16 Cu N8 O'
_chemical_formula_weight         471.98
_chemical_name_systematic
;
{2-[6-(1<i>H</i>-Benzimidazol-2-yl-\k<i>N</i>^3^)-2-pyridyl-
\k<i>N</i>]benzimidazolato-\k<i>N</i>}(dicyanamido-\k<i>N</i>)(methanol-
\k<i>O</i>)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           'SHELXTL (Sheldrick, 2008)'
_cell_angle_alpha                101.74(3)
_cell_angle_beta                 99.03(3)
_cell_angle_gamma                97.12(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8262(14)
_cell_length_b                   12.189(2)
_cell_length_c                   12.609(3)
_cell_measurement_reflns_used    4368
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0485
_cell_measurement_theta_min      3.4597
_cell_volume                     1001.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7787
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0326P)^2^+0.7506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                3294
_reflns_number_total             3591
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5405.cif
_cod_data_source_block           I
_cod_database_code               2228657
_cod_database_fobs_code          2228657