<i>catena</i>-Poly[[[tetraaquacobalt(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] 1,2-phenylenedioxydiacetate 4,4'-bipyridine hemisolvate dihydrate]
Gao, Jin-Sheng; Hou, Guang-Feng; Yu, Ying-Hui; Hou, Yan-Jun; Yan, Peng-Fei; Acta Crystallographica Section E 62 (2006) m2913–m2915; doi:10.1107/S1600536806041675

data_2210962
_publ_section_title
;<i>catena</i>-Poly[[[tetraaquacobalt(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 1,2-phenylenedioxydiacetate 4,4'-bipyridine hemisolvate dihydrate]
;
_journal_coeditor_code           DN2068
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2913
_journal_page_last               m2915
_journal_paper_doi               10.1107/S1600536806041675
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co (C10 H8 N2) (H2 O)4] (C10 H8 O6), 0.5C10 H8 N2, 2H2 O'
_chemical_formula_moiety
'C10 H16 Co N2 O4, C10 H8 O6 2-, 0.5C10 H8 N2, 2(H2 O)'
_chemical_formula_sum            'C25 H32 Co N3 O12'
_chemical_formula_weight         625.47
_chemical_name_systematic
;
catena-Poly[[[tetraaquacobalt(II)]-\m-4,4'-bipyridine-\k^2^N:N']
1,2-phenylenedioxydiacetate 4,4'-bipyridine hemisolvate dihydrate]
;
_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                73.19(3)
_cell_angle_beta                 80.46(3)
_cell_angle_gamma                69.63(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7417(19)
_cell_length_b                   11.443(2)
_cell_length_c                   13.916(3)
_cell_measurement_reflns_used    12088
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      54.95
_cell_measurement_theta_min      6.13
_cell_volume                     1388.5(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13729
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.8164
_exptl_absorpt_correction_T_min  0.7843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0398P)^2^+0.4504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                5567
_reflns_number_total             6302
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2068.cif
_cod_data_source_block           I
_cod_database_code               2210962
_cod_database_fobs_code          2210962