Tetraaqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)nickel(II) bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II) trihydrate
Liu, Bing-Xin; Yu, Yan-Ping; Cao, Zen; Zhang, Liang-Jun; Acta Crystallographica Section E 65 (2009) m277–m278; doi:10.1107/S1600536809004589

data_2221223
_publ_section_title
;Tetraaqua(2,2'-diamino-4,4'-bi-1,3-thiazole-\k^2^<i>N</i>^3^,<i>N</i>^3'^)nickel(II)
 bis(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II)
 trihydrate
;
_journal_coeditor_code           XU2461
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m277
_journal_page_last               m278
_journal_paper_doi               10.1107/S1600536809004589
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ni (C6 H6 N4 S2) (H2 O)4] [Ni (C7 H3 N O4)2] , 3H2 O'
_chemical_formula_moiety
'C6 H14 N4 Ni O4 S2 2+ , C14 H6 N2 Ni O8 2- , 3H2 O'
_chemical_formula_sum            'C20 H26 N6 Ni2 O15 S2'
_chemical_formula_weight         772.01
_chemical_name_systematic
;Tetraaqua(2,2'-diamino-4,4'-bi-1,3-thiazole-
\k^2^<i>N</i>^3^,<i>N</i>^3'^)nickel(II)
bis(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(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
_audit_creation_method           SHELXL97
_cell_angle_alpha                65.3590(10)
_cell_angle_beta                 82.1140(11)
_cell_angle_gamma                66.0180(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4756(13)
_cell_length_b                   11.5609(13)
_cell_length_c                   13.2667(15)
_cell_measurement_reflns_used    4980
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     1460.6(3)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7580
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0368P)^2^+0.7271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                4181
_reflns_number_total             5052
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2461.cif
_cod_data_source_block           I
_cod_database_code               2221223
_cod_database_fobs_code          2221223