[<i>N</i>,<i>N</i>'-Bis(2-thiobenzylidene)-1,2-phenylenediaminato]nickel(II)
Smeets, Wilberth J.J.; Spek, Anthony L.; Henderson, Richard K.; Bouwman, Elisabeth; Reedijk, Jan; Acta Crystallographica Section C 53 (1997) 1564–1566; doi:10.1107/S0108270197009232

data_2006640
_publ_section_title
;
 [<i>N</i>,<i>N</i>'-Bis(2-thiobenzylidene)-1,2-phenylenediaminato]nickel(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1564
_journal_page_last               1566
_journal_paper_doi               10.1107/S0108270197009232
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ni (C20 H14 N2 S2)]'
_chemical_formula_moiety         'C20 H14 N2 Ni S2'
_chemical_formula_structural     '[Ni(C~20~H~14~N~2~S~2~)]'
_chemical_formula_sum            'C20 H14 N2 Ni S2'
_chemical_formula_weight         405.17
_chemical_name_common            '[Ni(tsalphen)]'
_chemical_name_systematic
;
[N,N'-Bis(2-thiobenzylidene)-1,2-phenylenediaminato]nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.520(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9518(5)
_cell_length_b                   17.6990(13)
_cell_length_c                   13.5035(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      11.6
_cell_volume                     1633.5(2)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON97 (Spek, 1990)'
_computing_publication_material  PLATON97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device
'Enraf-Nonius CAD4T diffractometer on rotating anode source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4026
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.45
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   \yscan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3703
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0471P)^2^+1.1696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.071
_reflns_number_observed          3215
_reflns_number_total             3703
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1141.cif
_cod_data_source_block           s1488a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0471P)^2^+1.1696P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0471P)^2^+1.1696P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006640