Bis[<i>N</i>,<i>N</i>-diisobutyl-<i>N</i>'-(2-thienylcarbonyl)thioureato]nickel(II)
Ligia R. Gomes.; Luis M. N. B. F. Santos; Schröder, B.; Wagner, Ch.; Low, John N.; Acta Crystallographica Section E 63 (2007) m953–m955; doi:10.1107/S1600536807009403

data_2212949
_publ_section_title
Bis[<i>N</i>,<i>N</i>-diisobutyl-<i>N</i>'-(2-thienylcarbonyl)thioureato]nickel(II)
_journal_coeditor_code           LH2318
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m953
_journal_page_last               m955
_journal_paper_doi               10.1107/S1600536807009403
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C14 H21 N2 O1 S2)2]'
_chemical_formula_moiety         'C28 H42 N4 Ni1 O2 S4'
_chemical_formula_sum            'C28 H42 N4 Ni O2 S4'
_chemical_formula_weight         653.60
_chemical_name_systematic
;
Bis[N,N-diisobutyl-N'-(2-thienylcarbonyl)thioureato]copper(II)
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.077(9)
_cell_length_b                   13.077(9)
_cell_length_c                   20.44(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.09
_cell_volume                     3495(5)
_computing_cell_refinement       'CELL (Burzlaff, 1996)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1996)'
_computing_data_reduction        'INTEGRATE in IPDS Software'
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       'Profile fitted 2\q/w scans (Clegg, 1981)'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3040
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         16
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.9222
_exptl_absorpt_correction_T_min  0.7904
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.601
_refine_ls_abs_structure_details 'Flack (1983), 1653 Friedel pairs'
_refine_ls_abs_structure_Flack   0.003(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0382
_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^)+(0.05P)^2^+3.1544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                2785
_reflns_number_total             2957
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2318.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C28 H42 N4 Ni1 O2 S4'
_cod_database_code               2212949
_cod_database_fobs_code          2212949