Exploring the first and second hyperpolarizabilities of l-glutamine-based Schiff base ligands and their Cu(ii) coordination complexes
Manurkar, Nagesh; Ilyas, Mubashar; Arshad, Faiza; Patil, Prasanna; Shah, Haroon; Khan, Maroof Ahmad; Hussain, Wajid; Li, Hui; New Journal of Chemistry 49 (2025) 5200–5212; doi:10.1039/D5NJ00477B

data_7063685
_publ_section_title
;
 Exploring the first and second hyperpolarizabilities of l-glutamine-based
 Schiff base ligands and their Cu(ii) coordination complexes
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5200
_journal_page_last               5212
_journal_paper_doi               10.1039/D5NJ00477B
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C24 H28 Cu2 F2 N4 O11, 2(H2 O)'
_chemical_formula_sum            'C24 H32 Cu2 F2 N4 O13'
_chemical_formula_weight         749.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2jnmtn
_audit_creation_date             2024-03-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-26 deposited with the CCDC.	2025-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.362(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.460(2)
_cell_length_b                   11.1429(8)
_cell_length_c                   11.7925(9)
_cell_measurement_reflns_used    3969
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.51
_cell_volume                     2854.5(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.792
_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  0.0353
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6479
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.712
_diffrn_reflns_theta_min         2.054
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0541 before and 0.0382 after correction.
The Ratio of minimum to maximum transmission is 0.9207.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3827
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0465P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2372
_reflns_number_total             3827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00477b2.cif
_cod_data_source_block           n
_cod_depositor_comments
'Adding full bibliography for 7063685--7063686.cif.'
_cod_original_cell_volume        2854.6(4)
_cod_database_code               7063685
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.743
_shelx_estimated_absorpt_t_min   0.703
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Cu1-H5A \\sim Cu1-H5B
 with sigma of 0.02
3. Others
 Fixed Sof: H6A(0.5) H6B(0.5)
4.a Free rotating group:
 O2(H2E,H2F), O5(H5A,H5B)
4.b Rotating group:
 O6(H6A,H6B)
4.c Ternary CH refined with riding coordinates:
 C8(H8)
4.d Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C2(H2C,H2D)
4.e Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C11(H11)
4.f X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
;
_shelx_res_checksum              82880
_shelx_hkl_checksum              17320
_olex2_submission_special_instructions 'No special instructions were received'