Crystal structure of [2-({2-[(2-azanidylbenzylidene)amino]benzylidene}amino)-4-chlorophenolato]nickel(II)
Kobayashi, Fumiya; Koga, Atsushi; Ohtani, Ryo; Hayami, Shinya; Nakamura, Masaaki; Acta Crystallographica Section E 73 (2017) 637–639; doi:10.1107/S2056989017004613

data_2242242
_publ_section_title
;
 Crystal structure of
 [2-({2-[(2-azanidylbenzylidene)amino]benzylidene}amino)-4-chlorophenolato]nickel(II)
;
_journal_coeditor_code           IS5472
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              637
_journal_page_last               639
_journal_paper_doi               10.1107/S2056989017004613
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ni (C20 H14 Cl N3 O)]'
_chemical_formula_moiety         'C20 H14 Cl N3 Ni O'
_chemical_formula_sum            'C20 H14 Cl N3 Ni O'
_chemical_formula_weight         406.50
_chemical_name_systematic
'[2-({2-[(2-Aminobenzylidene)amino]benzylidene}amino)-4-chlorophenolate]nickel(II)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.9504(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.5510(4)
_cell_length_b                   17.8689(9)
_cell_length_c                   12.6834(6)
_cell_measurement_reflns_used    13442
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      3.02
_cell_volume                     1608.65(14)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 1995)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 1995)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 1995)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2014)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2014)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15243
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.376
_diffrn_reflns_theta_min         3.018
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832.00
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.245
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3638
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0527P)^2^+1.9480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                3177
_reflns_number_total             3638
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            is5472sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1608.64(14)
_cod_database_code               2242242
_cod_database_fobs_code          2242242