Tetraaquabis(2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetato)cobalt(II) monohydrate
Yang, Guang-Rui; Li, Guo-Ting; Acta Crystallographica Section E 67 (2011) m1746–m1747; doi:10.1107/S1600536811046526

data_2232680
_publ_section_title
;
 Tetraaquabis(2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetato)cobalt(II)
 monohydrate
;
_journal_coeditor_code           GK2415
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1746
_journal_page_last               m1747
_journal_paper_doi               10.1107/S1600536811046526
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C9 H6 N3 O3 S)2 (H2 O)4], H2 O'
_chemical_formula_moiety         'C18 H20 Co N6 O10 S2, H2 O'
_chemical_formula_sum            'C18 H22 Co N6 O11 S2'
_chemical_formula_weight         621.47
_chemical_name_systematic
;
Tetraaquabis(2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-
yl]sulfanyl}acetato)cobalt(II) monohydrate
;
_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                103.904(6)
_cell_angle_beta                 96.040(6)
_cell_angle_gamma                103.017(6)
_cell_formula_units_Z            2
_cell_length_a                   7.393(4)
_cell_length_b                   11.122(6)
_cell_length_c                   16.014(8)
_cell_measurement_reflns_used    2275
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.65
_cell_volume                     1227.5(11)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8804
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.821
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4234
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1108P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                2975
_reflns_number_total             4234
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2415.cif
_cod_data_source_block           I
_cod_database_code               2232680
_cod_database_fobs_code          2232680