<i>catena</i>-Poly[[[tetraaquacobalt(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] pyridine-3,5-dicarboxylate trihydrate]
Zhu, Xian-Dong; Acta Crystallographica Section E 67 (2011) m970–m971; doi:10.1107/S1600536811023816

data_2230914
_publ_section_title
;
 <i>catena</i>-Poly[[[tetraaquacobalt(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 pyridine-3,5-dicarboxylate trihydrate]
;
_journal_coeditor_code           XU5203
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m970
_journal_page_last               m971
_journal_paper_doi               10.1107/S1600536811023816
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Co (C10 H8 N2) (H2 O)4] (C7 H3 N O4), 3H2 O'
_chemical_formula_moiety         'C10 H16 Co N2 O4 2+, C7 H3 N O4 2-, 3(H2 O)'
_chemical_formula_sum            'C17 H25 Co N3 O11'
_chemical_formula_weight         506.33
_chemical_name_systematic
;
<i>catena</i>-Poly[[[tetraaquacobalt(II)]-\m-4,4'-bipyridine-
\k^2^<i>N</i>:<i>N</i>'] pyridine-3,5-dicarboxylate trihydrate]
;
_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                105.352(4)
_cell_angle_beta                 92.837(4)
_cell_angle_gamma                94.624(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0053(18)
_cell_length_b                   11.449(3)
_cell_length_c                   14.077(4)
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0467
_cell_volume                     1082.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0121
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8332
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0325
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                4345
_reflns_number_total             4863
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5203.cif
_cod_data_source_block           I
_cod_database_code               2230914
_cod_database_fobs_code          2230914