Crystal structures and circular dichroism of {2,2′-[(1S,2S)-1,2-diphenylethane-1,2-diylbis(nitrilophenylmethanylylidene)]diphenolato}nickel(II) and its ethanol solvate
Ito, Masataka; Chikaraishi Kasuga, Noriko; Matsuse, Ryo; Hirotsu, Masakazu; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024010508

data_2023311
_publ_section_title
;
 Crystal structures and circular dichroism of
 {2,2&#x2032;-[(1S,2S)-1,2-diphenylethane-1,2-diylbis(nitrilophenylmethanylylidene)]diphenolato}nickel(II)
 and its ethanol solvate
;
_journal_coeditor_code           OX2008
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024010508
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_iupac          '[Ni (C40 H30 N2 O2)]'
_chemical_formula_moiety         'C40 H30 N2 Ni O2'
_chemical_formula_sum            'C40 H30 N2 Ni O2'
_chemical_formula_weight         629.37
_chemical_name_systematic
{2,2'-[(1<i>S</i>,2<i>S</i>)-1,2-Diphenylethane-1,2-diylbis(nitrilophenylmethanylylidene)]diphenolato}nickel(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.103(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5487(2)
_cell_length_b                   17.8992(3)
_cell_length_c                   18.0001(3)
_cell_measurement_reflns_used    28038
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      31.0100
_cell_measurement_theta_min      3.0010
_cell_volume                     3068.59(10)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>, 2009),
Ortep-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.005
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.348
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 4774 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         11251
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0549P)^2^+0.2247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                10665
_reflns_number_total             11251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ox2008.cif
_cod_data_source_block           1
_cod_database_code               2023311
_shelx_hkl_checksum              29587
_shelx_res_checksum              83854