<i>catena</i>-Poly[[dianilinedichloridocopper(II)]-μ~2~-2,5-bis(4-pyridyl)-1,3,4-oxadiazole]
Meng, Qinglong; Wu, Yiming; Zhang, Chi; Acta Crystallographica Section E 66 (2010) m97–; doi:10.1107/S1600536809054191

data_2224742
_publ_section_title
<i>catena</i>-Poly[[dianilinedichloridocopper(II)]-\m~2~-2,5-bis(4-pyridyl)-1,3,4-oxadiazole]
_journal_coeditor_code           PV2245
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m97
_journal_paper_doi               10.1107/S1600536809054191
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu Cl2 (C6 H7 N)2 (C12 H8 N4 O)]'
_chemical_formula_moiety         'C24 H22 Cl2 Cu N6 O'
_chemical_formula_sum            'C24 H22 Cl2 Cu N6 O'
_chemical_formula_weight         544.93
_chemical_name_systematic
;
<i>catena</i>-Poly[[dianilinedichloridocopper(II)]-\m~2~-2,5-
bis(4-pyridyl)-1,3,4-oxadiazole]
;
_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           'SHELXTL (Sheldrick, 2008)'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.028(5)
_cell_length_b                   12.618(3)
_cell_length_c                   6.7904(14)
_cell_measurement_reflns_used    4915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9229
_cell_measurement_theta_min      3.0112
_cell_volume                     2307.1(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_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 28.5714
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5331
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.4627
_exptl_absorpt_correction_T_min  0.3294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0436P)^2^+2.9828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                2106
_reflns_number_total             2233
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2245.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224742
_cod_database_fobs_code          2224742