Bis[<i>N</i>-(4-chlorobenzylidene)-2-mercaptoanilinato]nickel(II)
Ercan, F.; Ülkü, D.; Ancin, N.; Oztas, S. G.; Tüzün, M.; Acta Crystallographica Section C 52 (1996) 1141–1143; doi:10.1107/S0108270195014594

data_2004901
_publ_section_title
;
 Bis[<i>N</i>-(4-chlorobenzylidene)-2-mercaptoanilinato]nickel(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1141
_journal_page_last               1143
_journal_paper_doi               10.1107/S0108270195014594
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C13 H9 Cl N S)2]'
_chemical_formula_moiety         'Ni(C13 H9 Cl N S)2'
_chemical_formula_sum            'C26 H18 Cl2 N2 Ni S2'
_chemical_formula_weight         552.19
_chemical_name_systematic
;
bis-(N-4-chlorobenzilydene 2-mercaptoaniline)nickel(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 103.82(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   25.990(2)
_cell_length_b                   7.078(1)
_cell_length_c                   13.203(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     2358.5(7)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965) MolEN'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'Simpel MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2646
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         .46
_refine_diff_density_min         -.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.73
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1561
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         .01
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         .050
_reflns_number_observed          1582
_reflns_number_total             2386
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            mu1204.cif
_cod_data_source_block           MU1204
_cod_depositor_comments
;
 Changing the space group from '-P 2yc' to '-C 2yc' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

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 
;
_cod_original_cell_volume        2358.5(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26 H18 N2 S2 Cl2 Ni'
_cod_database_code               2004901