(Pyrrolidine-<i>N</i>)[1-(2-thiophenyliminomethyl)-2-naphtholato(2‒)-<i>N</i>,<i>O</i>,<i>S</i>]nickel(II)
Ülkü, D.; Tahir, M. N.; Üçar, G.; Atakol, O.; Acta Crystallographica Section C 52 (1996) 1884–1885; doi:10.1107/S0108270196003848

data_2005219
_publ_section_title
(Pyrrolidine-<i>N</i>)[1-(2-thiophenyliminomethyl)-2-naphtholato(2--)-<i>N</i>,<i>O</i>,<i>S</i>]nickel(II)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1884
_journal_page_last               1885
_journal_paper_doi               10.1107/S0108270196003848
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C17 H11 N1 O1 S1) (C4 H9 N1)]'
_chemical_formula_moiety         'C21 H20 N2 O S  Ni +2'
_chemical_formula_sum            'C21 H20 N2 Ni O S'
_chemical_formula_weight         407.18
_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                 99.34(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.214(1)
_cell_length_b                   9.361(2)
_cell_length_c                   19.097(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.08
_cell_measurement_theta_min      10.02
_cell_volume                     1801.7(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  'MolEN LSFM'
_computing_structure_solution    'MolEN SIMPEL'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3347
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        -1.30
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.30
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2079
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          2079
_reflns_number_total             2969
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bm1064.cif
_cod_data_source_block           Nipyrolidino
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21 H20 Ni N2 O S'
_cod_database_code               2005219