<i>catena</i>-Poly[[[2-(2-methyl-1<i>H</i>-benzimidazol-1-yl)acetonitrile-κ<i>N</i>^3^]copper(I)]-μ-cyanido]
Hang, Tian; Fu, Da-Wei; Ye, Qiong; Acta Crystallographica Section E 63 (2007) m3123–; doi:10.1107/S1600536807059867

data_2216421
_publ_section_title
<i>catena</i>-Poly[[[2-(2-methyl-1<i>H</i>-benzimidazol-1-yl)acetonitrile-\k<i>N</i>^3^]copper(I)]-\m-cyanido]
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3123
_journal_paper_doi               10.1107/S1600536807059867
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (CN) (C10 H9 N3)]'
_chemical_formula_moiety         'C11 H9 Cu N4'
_chemical_formula_sum            'C11 H9 Cu N4'
_chemical_formula_weight         260.76
_chemical_name_systematic
;
(\m~2~-Cyano)-2-[2-methyl(1H-benzo[d]imidazol-1-yl)acetonitrile]copper(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 109.11(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.267(3)
_cell_length_b                   9.2456(18)
_cell_length_c                   9.1109(18)
_cell_measurement_reflns_used    8475
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.25
_cell_volume                     1056.0(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and XP from SHELXTL/PC (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.1140
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10564
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.1200
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0403P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                1523
_reflns_number_total             2411
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2273.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2216421
_cod_database_fobs_code          2216421