<i>cis</i>-Bis(<i>N</i>-benzoyl-<i>N</i>',<i>N</i>'-dibenzylthioureato-κ^2^<i>O</i>,<i>S</i>)nickel(II)
Pérez, Hiram; Corrêa, Rodrigo S.; Duque, Julio; Plutín, Ana M.; O'Reilly, Beatriz; Acta Crystallographica Section E 64 (2008) m916–; doi:10.1107/S1600536808017145

data_2218734
_publ_section_title
<i>cis</i>-Bis(<i>N</i>-benzoyl-<i>N</i>',<i>N</i>'-dibenzylthioureato-\k^2^<i>O</i>,<i>S</i>)nickel(II)
_journal_coeditor_code           HY2137
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m916
_journal_paper_doi               10.1107/S1600536808017145
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C22 H19 N2 O1 S1)2]'
_chemical_formula_moiety         'C44 H38 N4 Ni O2 S2'
_chemical_formula_sum            'C44 H38 N4 Ni O2 S2'
_chemical_formula_weight         777.61
_chemical_name_systematic
;
<i>cis</i>-Bis(<i>N</i>-benzoyl-<i>N</i>',<i>N</i>'-dibenzylthioureato-
\k^2^<i>O</i>,<i>S</i>)nickel(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.56450(10)
_cell_length_b                   19.7873(7)
_cell_length_c                   33.8590(10)
_cell_measurement_reflns_used    24585
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.91
_cell_volume                     3728.09(18)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.123
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            16007
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.68
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>,  1965)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.478
_refine_ls_abs_structure_details 'Flack (1983), 1448 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.17
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+5.999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                4302
_reflns_number_total             5260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2137.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2218734
_cod_database_fobs_code          2218734