<i>catena</i>-Poly[[aqua(2,2'-bipyridyl)cobalt(II)]-μ-5-nitroisophthalato]
Liu, Ying; He, Qingpeng; Zhang, Xianxi; Xue, Zechun; Lv, Chunyan; Acta Crystallographica Section E 64 (2008) m1605–m1606; doi:10.1107/S1600536808038178

data_2220194
_publ_section_title
;
 <i>catena</i>-Poly[[aqua(2,2'-bipyridyl)cobalt(II)]-\m-5-nitroisophthalato]
;
_journal_coeditor_code           HB2844
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1605
_journal_page_last               m1606
_journal_paper_doi               10.1107/S1600536808038178
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C8 H3 N O6) (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C18 H13 Co N3 O7'
_chemical_formula_sum            'C18 H13 Co N3 O7'
_chemical_formula_weight         442.24
_chemical_name_systematic
;
<i>catena</i>-Poly[[aqua(2,2'-bipyridyl)cobalt(II)]-\m-5-nitroisophthalato]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0125(10)
_cell_length_b                   23.575(2)
_cell_length_c                   15.403(2)
_cell_measurement_reflns_used    6672
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      1.73
_cell_volume                     3606.5(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_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_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18893
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6672
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0548P)^2^+2.8058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                5103
_reflns_number_total             6672
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2844.cif
_cod_data_source_block           I
_cod_original_cell_volume        3606.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220194
_cod_database_fobs_code          2220194