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_7063686
_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         'C12 H15 Cu N2 O5.5, H2 O'
_chemical_formula_sum            'C12 H17 Cu N2 O6.5'
_chemical_formula_weight         356.82
_chemical_name_systematic        nagash
_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
_audit_creation_date             2024-02-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-27 deposited with the CCDC.	2025-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.052(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.1267(13)
_cell_length_b                   11.1271(5)
_cell_length_c                   11.7481(6)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    297.61
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.52
_cell_volume                     2808.8(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297.61
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.0261
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21908
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         3.118
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0804 before and 0.0402 after correction.
The Ratio of minimum to maximum transmission is 0.7723.
The \l/2 correction factor is Not present.
;
_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    1.688
_exptl_crystal_description       cube
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3498
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0295P)^2^+2.6442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3155
_reflns_number_total             3498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00477b2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
'Adding full bibliography for 7063685--7063686.cif.'
_cod_original_formula_sum        'C12 H17 Cu N2 O6.50'
_cod_database_code               7063686
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.763
_shelx_estimated_absorpt_t_min   0.674
_olex2_refinement_description
;
1. Restrained distances
 Cu1-H2A \\sim Cu1-H2B
 with sigma of 0.02
2.a Free rotating group:
 O2(H2A,H2B), O3(H3A,H3B)
2.b Ternary CH refined with riding coordinates:
 C8(H8)
2.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B)
2.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C2(H2), C9(H9), C5(H5), C11(H11)
2.e X=CH2 refined with riding coordinates:
 N2(H2C,H2D)
;
_olex2_submission_special_instructions 'No special instructions were received'