Dichlorobis[(<i>S</i>)-2,3,5,6-tetrahydro-6-phenylimidazo[2,1-<i>b</i>]thiazole]nickel(II)
Javier A. Cabeza; Ignacio del Río; Gabriela Sánchez-Vega; Santiago García-Granda; Acta Crystallographica Section E 61 (2005) m1984–m1985; doi:10.1107/S1600536805027893

data_2207068
_publ_section_title
Dichlorobis[(<i>S</i>)-2,3,5,6-tetrahydro-6-phenylimidazo[2,1-<i>b</i>]thiazole]nickel(II)
_journal_coeditor_code           SU6211
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1984
_journal_page_last               m1985
_journal_paper_doi               10.1107/S1600536805027893
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni Cl2 (C11 H12 N2 S)2]'
_chemical_formula_moiety         'C22 H24 Cl2 N4 Ni S2'
_chemical_formula_sum            'C22 H24 Cl2 N4 Ni S2'
_chemical_formula_weight         538.19
_chemical_name_systematic
;
Dichlorobis[(-)-2,3,5,6-tetrahydro-6-phenylimidazo[2,1-b]thiazole]nickel(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.637(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1791(5)
_cell_length_b                   9.2534(4)
_cell_length_c                   31.556(2)
_cell_measurement_reflns_used    4366
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      69.55
_cell_measurement_theta_min      1.40
_cell_volume                     2387.3(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997--2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            7693
_diffrn_reflns_theta_full        69.55
_diffrn_reflns_theta_max         69.55
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.004
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Parkin et al., 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.770
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7693
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0755
_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^)+(0.1088P)^2^+6.3761P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.2448
_reflns_number_gt                6015
_reflns_number_total             7693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6211.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2207068
_cod_database_fobs_code          2207068