Diaquabis(4,4'-bipyridine-κ<i>N</i>)bis(4-carboxyphenoxyacetato-κ<i>O</i>)cobalt(II) tetrahydrate
Deng, Zhao-Peng; Gao, Shan; Huo, Li-Hua; Zhao, Jing-Gui; Acta Crystallographica Section E 61 (2005) m2550–m2552; doi:10.1107/S1600536805036172

data_2207616
_publ_section_title
;Diaquabis(4,4'-bipyridine-\k<i>N</i>)bis(4-carboxyphenoxyacetato-\k<i>O</i>)cobalt(II)
 tetrahydrate
;
_journal_coeditor_code           NG6234
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2550
_journal_page_last               m2552
_journal_paper_doi               10.1107/S1600536805036172
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C9 H7 O5)2 (C10 H8 N2)2 (H2 O)2 ], 4H2 O'
_chemical_formula_moiety         'C38 H34 Co N4 O12, 4H2 O'
_chemical_formula_sum            'C38 H42 Co N4 O16'
_chemical_formula_weight         869.69
_chemical_name_systematic
;
Diaquabis(4,4'-bipyridine-\kN)bis(4-carboxyphenoxyacetato-\kO)cobalt(II)
tetrahydrate
;
_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                103.89(3)
_cell_angle_beta                 108.77(3)
_cell_angle_gamma                103.69(3)
_cell_formula_units_Z            2
_cell_length_a                   10.807(2)
_cell_length_b                   12.614(3)
_cell_length_c                   16.055(3)
_cell_measurement_reflns_used    13808
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.16
_cell_volume                     1890.7(10)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18606
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8539
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0687P)^2^+0.0415P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                5898
_reflns_number_total             8539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6234.cif
_cod_data_source_block           I
_cod_database_code               2207616
_cod_database_fobs_code          2207616