<i>catena</i>-Poly[[bis(4-cyanobenzoato-κ<i>O</i>)copper(II)]-di-μ-3-aminopyridine-κ^2^<i>N</i>^1^:<i>N</i>^3^;κ^2^<i>N</i>^3^:<i>N</i>^1^]
He, Hong-Yin; Zhu, Long-Guan; Acta Crystallographica Section E 62 (2006) m198–m200; doi:10.1107/S1600536805042820

data_2208173
_publ_section_title
<i>catena</i>-Poly[[bis(4-cyanobenzoato-\k<i>O</i>)copper(II)]-di-\m-3-aminopyridine-\k^2^<i>N</i>^1^:<i>N</i>^3^;\k^2^<i>N</i>^3^:<i>N</i>^1^]
_journal_coeditor_code           SJ6192
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m198
_journal_page_last               m200
_journal_paper_doi               10.1107/S1600536805042820
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C8 H4 N O2)2 (C5 H6 N2)2]'
_chemical_formula_moiety         'C26 H20 Cu N6 O4'
_chemical_formula_sum            'C26 H20 Cu N6 O4'
_chemical_formula_weight         544.02
_chemical_name_systematic
;
catena-Poly[[bis(4-cyanobenzoato-\kO)copper(II)]-di-\m-3-aminopyridine-
\k^2^N^1^:N^3^;\k^2^N^3^:N^1^]
;
_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                63.894(3)
_cell_angle_beta                 81.922(4)
_cell_angle_gamma                80.455(3)
_cell_formula_units_Z            2
_cell_length_a                   6.3906(9)
_cell_length_b                   13.613(2)
_cell_length_c                   15.466(3)
_cell_measurement_reflns_used    1217
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      44.8
_cell_measurement_theta_min      5.3
_cell_volume                     1188.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.062
_diffrn_reflns_av_sigmaI/netI    0.114
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6040
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4151
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.057
_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^)+(0.0398P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.132
_reflns_number_gt                2697
_reflns_number_total             4151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6192.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               2208173
_cod_database_fobs_code          2208173