Aqua(2,2'-diamino-4,4-bi-1,3-thiazole-κ^2^<i>N,N</i>')(oxydiacetato-κ^3^<i>O,O</i>',<i>O</i>'')cobalt(II) monohydrate
Yue Luo; Duan-Jun Xu; Zhi-Yong Wu; Jing-Yun Wu; Michael Y. Chiang; Acta Crystallographica Section E 60 (2004) m270–m272; doi:10.1107/S1600536804002454

data_2203282
_publ_section_title
;Aqua(2,2'-diamino-4,4-bi-1,3-thiazole-\k^2^<i>N,N</i>')(oxydiacetato-\k^3^<i>O,O</i>',<i>O</i>'')cobalt(II)
 monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m270
_journal_page_last               m272
_journal_paper_doi               10.1107/S1600536804002454
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co (C4 H4 O5) (C6 H6 N4 S2) (H2 O)], H2 O'
_chemical_formula_moiety         'C10 H12 Co N4 O6 S2, H2 O'
_chemical_formula_sum            'C10 H14 Co N4 O7 S2'
_chemical_formula_weight         425.32
_chemical_name_systematic
;
Aqua(2,2'-diamino-4,4-bi-1,3-thiazole-\k^2^N,N')(oxydiacetato-
\k^3^O,O',O'')cobalt(II) monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 100.633(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1393(16)
_cell_length_b                   22.855(2)
_cell_length_c                   8.6530(19)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.22
_cell_measurement_theta_min      9.54
_cell_volume                     1582.0(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_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  0.011
_diffrn_reflns_av_sigmaI/netI    0.015
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1669
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.022
_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^)+(0.0288P)^2^+1.5071P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.058
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                1414
_reflns_number_total             1558
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6265.cif
_cod_data_source_block           I
_cod_original_cell_volume        1582.1(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2203282
_cod_database_fobs_code          2203282