Chlorido[1-(4,5-dihydro-1,3-thiazol-2-yl-κ<i>N</i>)ethanone thiosemicarbazonato-κ^2^<i>N</i>^1^,<i>S</i>]nickel(II)
Viñuelas-Zahínos, Emilio; Luna-Giles, Francisco; Torres-García, Pablo; Bernalte-García, Álvaro; Acta Crystallographica Section E 67 (2011) m79–; doi:10.1107/S1600536810051500

data_2228855
_publ_section_title
;
 Chlorido[1-(4,5-dihydro-1,3-thiazol-2-yl-\k<i>N</i>)ethanone
 thiosemicarbazonato-\k^2^<i>N</i>^1^,<i>S</i>]nickel(II)
;
_journal_coeditor_code           RK2251
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m79
_journal_paper_doi               10.1107/S1600536810051500
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C6 H9 N4 S2) Cl]'
_chemical_formula_moiety         'C6 H9 Cl N4 Ni S2'
_chemical_formula_sum            'C6 H9 Cl N4 Ni S2'
_chemical_formula_weight         295.45
_chemical_name_systematic
;
Chlorido[1-(4,5-dihydro-1,3-thiazol-2-yl-\k<i>N</i>)ethanone
thiosemicarbazonato-\k^2^<i>N</i>^1^,<i>S</i>]nickel(II)
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.874(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.656(2)
_cell_length_b                   10.617(2)
_cell_length_c                   11.187(3)
_cell_measurement_reflns_used    912
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.265
_cell_measurement_theta_min      2.29
_cell_volume                     1056.7(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  '<i>publCIF</i>  (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0303
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2554
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    2.447
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0327P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                1758
_reflns_number_total             2554
_reflns_threshold_expression     2\s(I)
_cod_data_source_file            rk2251.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228855
_cod_database_fobs_code          2228855