Crystal structure of bis{4-[(4-methylbenzyl)oxy]-<i>N</i>'-(4-methylbenzylidene)benzohydrazidato}nickel(II)
Banna, Md. Hasan Al; Howlader, Md. Belayet Hossain; Miyatake, Ryuta; Sheikh, Md. Chanmiya; Zangrando, Ennio; Acta Crystallographica Section E 78 (2022) 1081–1083; doi:10.1107/S2056989022009392

data_2244204
_publ_section_title
;
 Crystal structure of
 bis{4-[(4-methylbenzyl)oxy]-<i>N</i>'-(4-methylbenzylidene)benzohydrazidato}nickel(II)
;
_journal_coeditor_code           WM5661
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1081
_journal_page_last               1083
_journal_paper_doi               10.1107/S2056989022009392
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Ni (C23 H21 N2 O2)2]'
_chemical_formula_moiety         'C46 H42 N4 Ni O4'
_chemical_formula_sum            'C46 H42 N4 Ni O4'
_chemical_formula_weight         773.54
_chemical_name_systematic
Bis{4-[(4-methylbenzyl)oxy]-<i>N</i>'-(4-methylbenzylidene)benzohydrazidato}nickel(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                68.441(5)
_cell_angle_beta                 83.739(6)
_cell_angle_gamma                88.032(6)
_cell_formula_units_Z            1
_cell_length_a                   4.6914(2)
_cell_length_b                   13.0677(7)
_cell_length_c                   16.9923(8)
_cell_measurement_reflns_used    8457
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      1.70
_cell_volume                     963.05(9)
_computing_cell_refinement
;
CrystalStructure (Rigaku, 2018)
;
_computing_data_collection
;
CrystalStructure (Rigaku, 2018)
;
_computing_data_reduction
;
CrystalStructure (Rigaku, 2018)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9456
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_min         2.465
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       platelet
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.1727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                3883
_reflns_number_total             4375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5661sup1.cif
_cod_data_source_block           I
_cod_database_code               2244204
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.984
_shelx_hkl_checksum              88778
_shelx_res_checksum              33260
_cod_database_fobs_code 2244204