Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>,<i>N</i>')(oxydiacetato-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')cobalt(II) trihydrate
Zhi-Yong Wu; Wei Sun; Yan-Tuan Li; Acta Crystallographica Section C 63 (2007) m177–m180; doi:10.1107/S0108270107011468

data_2015913
_publ_section_title
;Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-\k^2^<i>N</i>,<i>N</i>')(oxydiacetato-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'')cobalt(II)
 trihydrate
;
_journal_coeditor_code           LN3044
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m177
_journal_page_last               m180
_journal_paper_doi               10.1107/S0108270107011468
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C4 H4 O5) (C6 H6 N4 S2) (H2 O)], 3H2 O'
_chemical_formula_moiety         'C10 H12 Co N4 O6 S2, 3(H2 O)'
_chemical_formula_sum            'C10 H18 Co N4 O9 S2'
_chemical_formula_weight         461.33
_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) trihydrate
;
_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                96.69(3)
_cell_angle_beta                 93.34(3)
_cell_angle_gamma                90.29(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2265(14)
_cell_length_b                   9.6980(19)
_cell_length_c                   12.319(3)
_cell_measurement_reflns_used    865
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      3.19
_cell_volume                     856.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX 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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4583
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.7995
_exptl_absorpt_correction_T_min  0.7627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0447P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                2570
_reflns_number_total             3047
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3044.cif
_cod_data_source_block           I
_cod_original_cell_volume        855.9(3)
_cod_database_code               2015913
_cod_database_fobs_code          2015913