Nonlinear optical functionalized Cu(II) coordination complexes with chiral ligands: design, structural elucidation, and theoretical investigation.
Manurkar, Nagesh; Ilyas, Mubashar; Arshad, Faiza; Patil, Prasanna; Tariq, Qamar-Un-Nisa; Khan, Shahzad; Khan, Maroof Ahmad; Li, Hui; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13443–13458; doi:10.1039/d5dt01513h

data_7719251
_publ_section_title
;
 Nonlinear optical functionalized Cu(II) coordination complexes with
 chiral ligands: design, structural elucidation, and theoretical
 investigation.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13443
_journal_page_last               13458
_journal_paper_doi               10.1039/d5dt01513h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C18 H18 Cu I N O5'
_chemical_formula_sum            'C18 H18 Cu I N O5'
_chemical_formula_weight         518.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-01-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-01-09 deposited with the CCDC.	2025-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.858(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9097(8)
_cell_length_b                   27.347(2)
_cell_length_c                   6.7079(5)
_cell_measurement_reflns_used    2184
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      2.93
_cell_volume                     1971.7(3)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3881
_diffrn_reflns_point_group_measured_fraction_full 0.520
_diffrn_reflns_point_group_measured_fraction_max 0.492
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.036
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.700
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6225
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0768 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.8349.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       needle
_exptl_crystal_F_000             1020
_exptl_crystal_preparation       'Slow evaporation fron EtOH and H2O'
_exptl_crystal_recrystallization_method 'Slow evaporation fron EtOH and H2O'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Flack x determined using 175 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2235
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0307P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.094
_reflns_Friedel_fraction_full    0.109
_reflns_Friedel_fraction_max     0.085
_reflns_number_gt                1624
_reflns_number_total             2235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01513h2.cif
_cod_data_source_block           nagesh_b
_cod_depositor_comments
'Adding full bibliography for 7719250--7719251.cif.'
_cod_database_code               7719251
_shelx_shelxl_version_number     2019/3
_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, All O(H) groups
2.a Rotating group:
 O005(H005)
2.b Ternary CH refined with riding coordinates:
 C00F(H00F)
2.c Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00D), C00H(H00E,H00G)
2.d Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P)
2.e Idealised Me refined as rotating group:
 C00Q(H00H,H00J,H00Q)
;
_shelx_res_checksum              41510
_shelx_hkl_checksum              62814
_olex2_date_sample_completion    2024-05-16
_olex2_date_sample_data_collection 2024-05-15
_olex2_date_sample_submission    2024-05-15
_olex2_exptl_crystal_mounting_method 'Dual Thickness MiTiGen'
_olex2_submission_special_instructions 'No special instructions were received'