<i>catena</i>-Poly[[bis(4,4'-bipyridine-κ<i>N</i>)cobalt(II)]-μ~3~-(4,4'-dicarboxybiphenyl-3,3'-dicarboxylato-κ^4^<i>O</i>^3^,<i>O</i>^3'^:<i>O</i>^3''^:<i>O</i>^3'''^)]
Chao Qin; Xin-Long Wang; En-Bo Wang; Acta Crystallographica Section E 63 (2007) m3073–m3074; doi:10.1107/S1600536807058333

data_2216582
_publ_section_title
<i>catena</i>-Poly[[bis(4,4'-bipyridine-\k<i>N</i>)cobalt(II)]-\m~3~-(4,4'-dicarboxybiphenyl-3,3'-dicarboxylato-\k^4^<i>O</i>^3^,<i>O</i>^3'^:<i>O</i>^3''^:<i>O</i>^3'''^)]
_journal_coeditor_code           HY2098
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3073
_journal_page_last               m3074
_journal_paper_doi               10.1107/S1600536807058333
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C16 H8 O8) (C10 H8 N2)2]'
_chemical_formula_moiety         'C36 H24 Co N4 O8'
_chemical_formula_sum            'C36 H24 Co N4 O8'
_chemical_formula_weight         699.52
_chemical_name_systematic
;
catena-Poly[[bis(4,4'-bipyridine-\kN)cobalt(II)]-
\m~3~-4,4'-dicarboxybiphenyl-3,3'-dicarboxylato-
\k^4^O^3^,O^3'^:O^3''^:O^3'''^)]
;
_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
_cell_angle_alpha                103.83(3)
_cell_angle_beta                 93.54(3)
_cell_angle_gamma                96.84(3)
_cell_formula_units_Z            2
_cell_length_a                   11.045(2)
_cell_length_b                   11.361(2)
_cell_length_c                   12.352(3)
_cell_measurement_reflns_used    14754
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.15
_cell_volume                     1487.8(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Siemens, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14754
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+0.1308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                5292
_reflns_number_total             6747
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2098.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               2216582
_cod_database_fobs_code          2216582