<i>cis</i>-Bis[<i>N</i>-(2-furoyl)-<i>N</i>',<i>N</i>'-diphenylthioureato-κ^2^<i>O</i>,<i>S</i>]nickel(II)
Pérez, Hiram; Corrêa, Rodrigo S.; Plutín, Ana María; Calderón, Osmar; Duque, Julio; Acta Crystallographica Section E 65 (2009) m242–; doi:10.1107/S160053680900302X

data_2220781
_publ_section_title
<i>cis</i>-Bis[<i>N</i>-(2-furoyl)-<i>N</i>',<i>N</i>'-diphenylthioureato-\k^2^<i>O</i>,<i>S</i>]nickel(II)
_journal_coeditor_code           GK2187
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m242
_journal_paper_doi               10.1107/S160053680900302X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C18 H13 N2 O2 S)2]'
_chemical_formula_moiety         'C36 H26 N4 Ni1 O4 S2'
_chemical_formula_sum            'C36 H26 N4 Ni O4 S2'
_chemical_formula_weight         701.46
_chemical_name_systematic
;
<i>cis</i>-Bis[<i>N</i>-(2-furoyl)-<i>N</i>',<i>N</i>'-diphenylthioureato-
\k^2^<i>O</i>,<i>S</i>]nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                72.755(2)
_cell_angle_beta                 88.792(2)
_cell_angle_gamma                74.8740(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0458(2)
_cell_length_b                   11.0030(3)
_cell_length_c                   15.9718(3)
_cell_measurement_reflns_used    83255
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.91
_cell_volume                     1624.61(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Enraf--Nonius, 2000)'
_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 0.98
_diffrn_measured_fraction_theta_max 0.98
_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  0.0527
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12907
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9547
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>,  1965)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.22
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.2693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                5083
_reflns_number_total             7027
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2187.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_original_formula_sum        'C36 H26 N4 Ni1 O4 S2'
_cod_database_code               2220781
_cod_database_fobs_code          2220781