<i>catena</i>-Poly[[[aqua(2,2'-bipyridine)cobalt(II)]-μ-5-nitrobenzene-1,3-dicarboxylato-κ^3^<i>O</i>:<i>O</i>',<i>O</i>''] 0.25-hydrate]
Xie, Gang; Zeng, Ming-Hua; Chen, San-Ping; Gao, Sheng-Li; Acta Crystallographica Section E 62 (2006) m397–m399; doi:10.1107/S1600536806002704

data_2207986
_publ_section_title
;<i>catena</i>-Poly[[[aqua(2,2'-bipyridine)cobalt(II)]-\m-5-nitrobenzene-1,3-dicarboxylato-\k^3^<i>O</i>:<i>O</i>',<i>O</i>'']
 0.25-hydrate]
;
_journal_coeditor_code           BV6044
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m397
_journal_page_last               m399
_journal_paper_doi               10.1107/S1600536806002704
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co (C8 H3 N1 O6) (C10 H8 N2) (H2 O1)], 0.25H2 O1'
_chemical_formula_moiety         'C18 H13 Co1 N3 O7, 0.25H2 O1'
_chemical_formula_sum            'C18 H13.5 Co N3 O7.25'
_chemical_formula_weight         446.75
_chemical_name_systematic
;
catena-Poly[[aqua(2,2'-bipyridine)cobalt(II)]-\m-5-nitrobenzene-1,3-
dicarboxylato-\k^3^O:O',O''] 0.25-hydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.3170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0561(2)
_cell_length_b                   23.3986(5)
_cell_length_c                   15.3811(3)
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.47
_cell_volume                     3597.18(13)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX 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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28059
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.8889
_exptl_absorpt_correction_T_min  0.7801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7054
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0675P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                4747
_reflns_number_total             7054
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv6044.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H13.5 Co1 N3 O7.25'
_cod_database_code               2207986
_cod_database_fobs_code          2207986