(Cyclohexylamine-<i>N</i>){2-[(2-thiophenyl)iminomethyl]phenolato-<i>O</i>,<i>N</i>,<i>S</i>}nickel(II)
Tahir, M. N.; Ülkü, D.; Atakol, O.; Kenar, A.; Acta Crystallographica Section C 52 (1996) 2178–2180; doi:10.1107/S0108270196006130

data_2005327
_publ_section_title
(Cyclohexylamine-<i>N</i>){2-[(2-thiophenyl)iminomethyl]phenolato-<i>O</i>,<i>N</i>,<i>S</i>}nickel(II)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2178
_journal_page_last               2180
_journal_paper_doi               10.1107/S0108270196006130
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni(C13 H9 N1 O1 S1)(C6 H13 N1)]'
_chemical_formula_moiety         'C19 H22 N2 Ni O S'
_chemical_formula_sum            'C19 H22 N2 Ni O S'
_chemical_formula_weight         385.17
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 106.58(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.293(1)
_cell_length_b                   5.980(1)
_cell_length_c                   21.660(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.08
_cell_measurement_theta_min      10.05
_cell_volume                     1774.4(5)
_computing_data_collection       'CAD-4 Express Software (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965) in MolEN'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution    'SIMPEL in MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2942
_diffrn_reflns_theta_max         24.31
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.22
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.04
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2074
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
Weighting scheme: if F >= 95.32,  w = (95.32/F)^2^; if F^2^ < 3\sF^2^,
w = 0
;
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          2074
_reflns_number_total             2782
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bm1052.cif
_cod_data_source_block           BM1052
_cod_depositor_comments
;
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        1774.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005327