Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)(thiodiacetato-κ^3^<i>O</i>,<i>S</i>,<i>O</i>')nickel(II) monohydrate
Wang, Yan-Li; Chang, Guang-Jun; Liu, Bing-Xin; Acta Crystallographica Section E 67 (2011) m681–; doi:10.1107/S1600536811015157

data_2230527
_publ_section_title
;
 Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-\k^2^<i>N</i>^3^,<i>N</i>^3'^)(thiodiacetato-\k^3^<i>O</i>,<i>S</i>,<i>O</i>')nickel(II)
 monohydrate
;
_journal_coeditor_code           XU5191
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m681
_journal_paper_doi               10.1107/S1600536811015157
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Ni (C4 H4 O4 S) (C6 H6 N4 S2) (H2 O)], H2 O'
_chemical_formula_moiety         'C10 H12 N4 Ni O5 S3, H2 O'
_chemical_formula_sum            'C10 H14 N4 Ni O6 S3'
_chemical_formula_weight         441.14
_chemical_name_systematic
;
Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-
\k^2^<i>N</i>^3^,<i>N</i>^3'^)(thiodiacetato-
\k^3^<i>O</i>,<i>S</i>,<i>O</i>')nickel(II) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 114.622(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.856(4)
_cell_length_b                   12.197(4)
_cell_length_c                   12.507(4)
_cell_measurement_reflns_used    2650
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     1644.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8263
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0349P)^2^+0.4782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                2627
_reflns_number_total             2888
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5191.cif
_cod_data_source_block           I
_cod_original_cell_volume        1644.3(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230527
_cod_database_fobs_code          2230527