Crystal structures and electrochemical properties of nickel(II) complexes with <i>N</i>,<i>N</i>',<i>N</i>'',<i>S</i>-tetradentate Schiff base ligands
Hirotsu, Masakazu; Sanou, Junhei; Nakae, Toyotaka; Matsunaga, Takumi; Kinoshita, Isamu; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022003954

data_2244073
_publ_section_title
;
 Crystal structures and electrochemical properties of nickel(II) complexes
 with <i>N</i>,<i>N</i>',<i>N</i>'',<i>S</i>-tetradentate Schiff base
 ligands
;
_journal_coeditor_code           DJ2045
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022003954
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Ni (C12 H18 N3 S)] Cl'
_chemical_formula_moiety         'C12 H18 N3 Ni S +, Cl -'
_chemical_formula_sum            'C12 H18 Cl N3 Ni S'
_chemical_formula_weight         330.51
_chemical_name_systematic
'{2-[({2-[(2-Aminoethyl-\k<i>N</i>)(methyl)amino-\k<i>N</i>]ethyl}imino-\k<i>N</i>)methyl]benzenethiolato-\k<i>S</i>}nickel(II) chloride'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.677(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8601(14)
_cell_length_b                   9.8884(17)
_cell_length_c                   18.190(3)
_cell_measurement_reflns_used    4130
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      3.0623
_cell_volume                     1397.6(4)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012), Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11199
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         3.062
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.714
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       Prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.1838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                2665
_reflns_number_total             3129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2045sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2244073
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.935
_shelx_hkl_checksum              89904
_shelx_res_checksum              5401
_shelxl_version_number           .2013
_cod_database_fobs_code 2244073