<i>catena</i>-Poly[[dinitratocopper(II)]-μ-4,4''-bis(1<i>H</i>-benzimidazol-1-yl)-1,1':4',1''-terphenyl]
Jiang, Hong-Shi; Li, Hui; Wang, Jian; Ma, Hui-Xuan; Zhang, Zhe; Acta Crystallographica Section E 67 (2011) m603–; doi:10.1107/S1600536811013596

data_2230006
_publ_section_title
;
 <i>catena</i>-Poly[[dinitratocopper(II)]-\m-4,4''-bis(1<i>H</i>-benzimidazol-1-yl)-1,1':4',1''-terphenyl]
;
_journal_coeditor_code           HB5843
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m603
_journal_paper_doi               10.1107/S1600536811013596
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (N O3)2 (C32 H22 N4)]'
_chemical_formula_moiety         'C32 H22 Cu N6 O6'
_chemical_formula_sum            'C32 H22 Cu N6 O6'
_chemical_formula_weight         650.10
_chemical_name_systematic
;
<i>catena</i>-Poly[[dinitratocopper(II)]-\m-4,4''-bis(1<i>H</i>-
benzimidazol-1-yl)-1,1':4',1''-terphenyl]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 103.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.960(3)
_cell_length_b                   15.237(3)
_cell_length_c                   12.139(2)
_cell_measurement_reflns_used    4661
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      1.94
_cell_volume                     2685.5(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_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_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13493
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.770
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0735P)^2^+6.1716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                2181
_reflns_number_total             2371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5843.cif
_cod_data_source_block           I
_cod_original_cell_volume        2685.7(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230006
_cod_database_fobs_code          2230006