[2-(1-{2-[Azanidyl(ethylsulfanyl)methylidene-κ<i>N</i>]hydrazin-1-ylidene-κ<i>N</i>^1^}ethyl)phenolato-κ<i>O</i>](pyridine-κ<i>N</i>)nickel(II)
Takjoo, Reza; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) m911–; doi:10.1107/S1600536812026177

data_2235471
_publ_section_title
;
 [2-(1-{2-[Azanidyl(ethylsulfanyl)methylidene-\k<i>N</i>]hydrazin-1-ylidene-\k<i>N</i>^1^}ethyl)phenolato-\k<i>O</i>](pyridine-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           HB6842
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m911
_journal_paper_doi               10.1107/S1600536812026177
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C11 H13 N3 O S) (C5 H5 N)]'
_chemical_formula_moiety         'C16 H18 N4 Ni O S'
_chemical_formula_sum            'C16 H18 N4 Ni O S'
_chemical_formula_weight         373.11
_chemical_name_systematic
;
[2-(1-{2-[Azanidyl(ethylsulfanyl)methylidene-\k<i>N</i>]hydrazin-1-
ylidene-\k<i>N</i>^1^}ethyl)phenolato-\k<i>O</i>](pyridine-\k<i>N</i>)nickel(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2956(4)
_cell_length_b                   9.8463(5)
_cell_length_c                   21.7489(11)
_cell_measurement_reflns_used    2330
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5014
_cell_measurement_theta_min      2.7851
_cell_volume                     1562.32(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6002
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.389
_refine_ls_abs_structure_details 'Flack (1983), 1501 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.028(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                3130
_reflns_number_total             3584
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6842.cif
_cod_data_source_block           I
_cod_original_cell_volume        1562.33(14)
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               2235471
_cod_database_fobs_code          2235471