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_7062868
_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         'C32 H32 Cu N2 O2'
_chemical_formula_sum            'C32 H32 Cu N2 O2'
_chemical_formula_weight         540.13
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-08
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-04-28 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.914(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.510(4)
_cell_length_b                   7.952(3)
_cell_length_c                   13.693(4)
_cell_measurement_reflns_used    4262
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.57
_cell_volume                     1303.2(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295.00
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23455
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.360
_diffrn_reflns_theta_min         3.664
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1535 before and 0.0635 after correction.
The Ratio of minimum to maximum transmission is 0.5515.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.792
_exptl_crystal_size_mid          0.603
_exptl_crystal_size_min          0.468
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0175P)^2^+1.1654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2419
_reflns_number_total             2575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04915a2.cif
_cod_data_source_block           ena009
_cod_depositor_comments
'Adding full bibliography for 7062867--7062869.cif.'
_cod_original_cell_volume        1303.3(7)
_cod_database_code               7062868
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.686
_shelx_estimated_absorpt_t_min   0.546
_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)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C4(H4), C3(H3), C10(H10), C13(H13), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              67965
_olex2_submission_special_instructions 'No special instructions were received'