<i>cis</i>-Bis{1,1-dibenzyl-3-[(furan-2-yl)carbonyl]thioureato-κ^2^<i>O</i>,<i>S</i>}nickel(II)
Pérez, Hiram; da Silva, Cecilia C. P.; Plutín, Ana M.; de Simone, Carlos A.; Ellena, Javier; Acta Crystallographica Section E 67 (2011) m504–; doi:10.1107/S1600536811010749

data_2229601
_publ_section_title
;
 <i>cis</i>-Bis{1,1-dibenzyl-3-[(furan-2-yl)carbonyl]thioureato-\k^2^<i>O</i>,<i>S</i>}nickel(II)
;
_journal_coeditor_code           BT5498
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m504
_journal_paper_doi               10.1107/S1600536811010749
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C20 H17 N2 O2 S)2]'
_chemical_formula_moiety         'C40 H34 N4 Ni O4 S2'
_chemical_formula_sum            'C40 H34 N4 Ni O4 S2'
_chemical_formula_weight         757.54
_chemical_name_systematic
;
<i>cis</i>-Bis{1,1-dibenzyl-3-[(furan-2-yl)carbonyl]thioureato-
\k^2^<i>O</i>,<i>S</i>}nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.6280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7260(4)
_cell_length_b                   10.8430(2)
_cell_length_c                   19.6490(5)
_cell_measurement_reflns_used    16796
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.91
_cell_volume                     3626.72(14)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Enraf--Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and <i>Mercury</i> (Macrae <i>et
al.</i>, 2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28443
_diffrn_reflns_reduction_process '(SORTAV; Blessing, 1987, 1989)'
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Coppens <i>et al.</i>, 1965)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.7766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                6155
_reflns_number_total             7636
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bt5498.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229601
_cod_database_fobs_code          2229601