<i>catena</i>-poly[[[tetraaquacobalt(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] phthalate dihydrate]
Xie, Cheng-Zhi; Zhang, Bao-Feng; Wang, Xiao-Qing; Shen, Guang-Qiu; Shen, De-Zhong; Acta Crystallographica Section E 60 (2004) m1703–m1705; doi:10.1107/S1600536804025930

data_2204576
_publ_section_title
;<i>catena</i>-poly[[[tetraaquacobalt(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 phthalate dihydrate]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1703
_journal_page_last               m1705
_journal_paper_doi               10.1107/S1600536804025930
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co (C10 H8 N2) (H2 O)4] (C8 H4 O4), 2H2 O'
_chemical_formula_moiety         'C18 H24 Co N2 O10'
_chemical_formula_structural     '[Co (C10 H8 N2) (H2 O)4] (C8 H4 O4), 2H2 O'
_chemical_formula_sum            'C18 H24 Co N2 O10'
_chemical_formula_weight         487.32
_chemical_name_systematic
;
catena-poly[[[tetraaquacobalt(II)]-\m-4,4-bipyridine-\k^2^N:N'] phthalate
dihydrate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 125.287(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.511(3)
_cell_length_b                   11.496(3)
_cell_length_c                   11.528(4)
_cell_measurement_reflns_used    925
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.80
_cell_volume                     1028.9(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD 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  0.036
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5821
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2111
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.036
_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^)+(0.0379P)^2^+0.3271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.078
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                1665
_reflns_number_total             2111
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6022.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1028.9(5)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2204576
_cod_database_fobs_code          2204576