Effect of substitution on second-order nonlinear optical properties of ferrocene appended donor–π–acceptor Y-shaped trifluoromethyl imidazole chromophores
Prabu, Selvam; Fagnani, Francesco; Colombo, Alessia; Dragonetti, Claudia; Roberto, Dominique; Mathivathanan, Logesh; Palanisami, Nallasamy; New Journal of Chemistry 48 (2024) 14764–14772; doi:10.1039/D4NJ02079K

data_7063353
_publ_section_title
;
 Effect of substitution on second-order nonlinear optical properties of
 ferrocene appended donor--\p--acceptor Y-shaped trifluoromethyl imidazole
 chromophores
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14764
_journal_page_last               14772
_journal_paper_doi               10.1039/D4NJ02079K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C44 H40 F3 Fe2 N3'
_chemical_formula_sum            'C44 H40 F3 Fe2 N3'
_chemical_formula_weight         779.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-04 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.194(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.097(2)
_cell_length_b                   22.892(4)
_cell_length_c                   10.3035(13)
_cell_measurement_reflns_used    2858
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      38.938
_cell_measurement_theta_min      4.395
_cell_volume                     3724.5(9)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.1293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            30387
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         1.290
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            'Red Brown'
_exptl_crystal_colour_lustre     Red
_exptl_crystal_colour_modifier   Brown
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8787
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0916P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.2008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3584
_reflns_number_total             8787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02079k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7063353--7063354.cif.'
_cod_original_cell_volume        3724.6(10)
_cod_database_code               7063353
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.789
_shelx_estimated_absorpt_t_min   0.760
_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. Restrained distances
 F1-C8 \\sim F1A-C8
 with sigma of 0.02
 F2-C8 \\sim F2A-C8
 with sigma of 0.02
 F3-C8 \\sim F3A-C8
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.04
 C8-C5 \\sim C8-F1 \\sim C8-F2 \\sim C8-F3
 with sigma of 0.02
 F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.04
 C8-C5 \\sim C8-F1A \\sim C8-F2A \\sim C8-F3A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F3, F2, C8, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1A, F3A, F2A, C8, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C41(H41A,H41B)
5.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C39(H39), C23(H23), C7(H7), C36(H36), C24(H24), C40(H40), C11(H11),
 C6(H6), C26(H26), C12(H12), C3(H3), C37(H37), C4(H4), C28(H28), C27(H27),
 C31(H31), C18(H18), C14(H14), C22(H22), C21(H21), C17(H17), C30(H30), C15(H15),
  C19(H19), C32(H32), C34(H34), C20(H20), C33(H33), C16(H16)
5.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C)
;
_shelx_res_checksum              39135
_olex2_submission_special_instructions 'No special instructions were received'