<i>catena</i>-Poly[copper(I)-μ-[2-(3-pyridyl)benzimidazolato-κ^2^<i>N</i>:<i>N</i>']]
Huang, Xiao-Chun; Luo, Wei; Shen, Yu-Feng; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2041–m2041; doi:10.1107/S1600536807031455

data_2214676
_publ_section_title
<i>catena</i>-Poly[copper(I)-\m-[2-(3-pyridyl)benzimidazolato-\k^2^<i>N</i>:<i>N</i>']]
_journal_coeditor_code           HB2460
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2041
_journal_page_last               m2041
_journal_paper_doi               10.1107/S1600536807031455
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C12 H8 N3)]'
_chemical_formula_moiety         'C12 H8 Cu N3'
_chemical_formula_sum            'C12 H8 Cu N3'
_chemical_formula_weight         257.75
_chemical_name_systematic
;
<i>catena</i>-Poly[copper(I)-\m-[2-(3-pyridyl)benzimidazolato-
\k^2^<i>N</i>:<i>N</i>']]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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            4
_cell_length_a                   22.940(3)
_cell_length_b                   11.0550(10)
_cell_length_c                   3.8050(4)
_cell_measurement_reflns_used    1264
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.2
_cell_volume                     964.95(18)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (or APEX2?) (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3566
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.227
_refine_ls_abs_structure_details 'Flack (1983), 620 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1568
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0531P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                1306
_reflns_number_total             1568
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2460.cif
_cod_data_source_block           I
_cod_original_cell_volume        964.91(18)
_cod_original_formula_sum        'C12 H8 N3 Cu'
_cod_database_code               2214676
_cod_database_fobs_code          2214676