<i>catena</i>-Poly[[bis(4-cyanobenzoato)copper(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>']
Hong-Yin He; Long-Guan Zhu; Acta Crystallographica Section E 59 (2003) o174–o176; doi:10.1107/S1600536803000989

data_2202105
_publ_section_title
<i>catena</i>-Poly[[bis(4-cyanobenzoato)copper(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o174
_journal_page_last               o176
_journal_paper_doi               10.1107/S1600536803000989
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu (C8 H4 N O2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C26 H16 Cu N4 O4'
_chemical_formula_sum            'C26 H16 Cu N4 O4'
_chemical_formula_weight         511.97
_chemical_name_systematic        ?
_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           SHELXL-97
_cell_angle_alpha                99.734(3)
_cell_angle_beta                 92.495(4)
_cell_angle_gamma                100.190(4)
_cell_formula_units_Z            1
_cell_length_a                   5.3279(10)
_cell_length_b                   8.9739(17)
_cell_length_c                   12.195(2)
_cell_measurement_reflns_used    978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      48.017
_cell_measurement_theta_min      5.278
_cell_volume                     563.99(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3490
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             261
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2504
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0303P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                2053
_reflns_number_total             2504
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6207.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2202105
_cod_database_fobs_code          2202105