Polymorphism, mesomorphism and anti-oxidant character of homoleptic bis[(E)-2-(1-((o-ethylphenyl)imino)ethyl)phenolato-κ2-N,O]Ni/Cu(ii) complexes
Enamullah, Mohammed; Mim, Afsana; Haque, Imdadul; Sidhu, Baldeep K.; Kacperkiewicz, Amelia; Herbert, David E.; New Journal of Chemistry 47 (2023) 21804–21814; doi:10.1039/D3NJ04915A

data_7062869
_publ_section_title
;
 Polymorphism, mesomorphism and anti-oxidant character of homoleptic
 bis[(E)-2-(1-((o-ethylphenyl)imino)ethyl)phenolato-\k2-N,O]Ni/Cu(ii)
 complexes
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21804
_journal_page_last               21814
_journal_paper_doi               10.1039/D3NJ04915A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         '2(C16 H16 N Ni0.5 O)'
_chemical_formula_sum            'C32 H32 N2 Ni O2'
_chemical_formula_weight         535.30
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-30
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_audit_update_record
;
2023-04-28 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                73.223(12)
_cell_angle_beta                 81.916(8)
_cell_angle_gamma                80.072(9)
_cell_formula_units_Z            2
_cell_length_a                   6.3783(7)
_cell_length_b                   13.034(3)
_cell_length_c                   16.245(5)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.70
_cell_volume                     1267.8(5)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO PHOTON100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28408
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns.reduction_process narrow--frame
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_min         2.631
_diffrn_source                   'fine-focus tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0644 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.8880.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+4.1982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4345
_reflns_number_total             5154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04915a2.cif
_cod_data_source_block           ena004
_cod_depositor_comments
'Adding full bibliography for 7062867--7062869.cif.'
_cod_database_code               7062869
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.890
_shelx_estimated_absorpt_t_min   0.796
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C31(H31a,H31b)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C13(H13), C21(H21), C19(H19), C10(H10), C18(H18), C2(H2), C20(H20),
 C26(H26), C3(H3), C5(H5), C4(H4), C12(H12), C27(H27), C11(H11), C28(H28)
2.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C24(H24a,H24b,H24c), C16(H16a,H16b,H16c), C32(H32a,H32b,H32c)
;
_shelx_res_checksum              19926
_olex2_submission_special_instructions 'No special instructions were received'