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_7063354
_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         'C41 H33 F3 Fe2 N2 O'
_chemical_formula_sum            'C41 H33 F3 Fe2 N2 O'
_chemical_formula_weight         738.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-30
_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                80.552(6)
_cell_angle_beta                 76.974(5)
_cell_angle_gamma                79.651(6)
_cell_formula_units_Z            2
_cell_length_a                   11.0840(13)
_cell_length_b                   12.6976(19)
_cell_length_c                   12.9135(18)
_cell_measurement_reflns_used    2858
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      38.938
_cell_measurement_theta_min      4.395
_cell_volume                     1727.3(4)
_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    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.901
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14109
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.246
_exptl_absorpt_coefficient_mu    0.891
_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_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7721
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0423P)^2^+0.3187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5170
_reflns_number_total             7721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02079k2.cif
_cod_data_source_block           shelx_ccdc2
_cod_depositor_comments
'Adding full bibliography for 7063353--7063354.cif.'
_cod_database_code               7063354
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.842
_shelx_estimated_absorpt_t_min   0.776
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C10 \\sim C7-C0
 with sigma of 0.02
 F2-C10 \\sim F6-C0
 with sigma of 0.02
 C10-F3 \\sim C0-F4
 with sigma of 0.02
 C10-F1 \\sim C0-F5
 with sigma of 0.02
 C7-F2 \\sim C7-F6
 with sigma of 0.04
 C7-F3 \\sim C7-F4
 with sigma of 0.04
 C7-F1 \\sim C7-F5
 with sigma of 0.04
 F2-F3 \\sim F6-F4
 with sigma of 0.04
 F2-F1 \\sim F6-F5
 with sigma of 0.04
 F3-F1 \\sim F4-F5
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C0 \\sim C10: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(C0) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 F1, F2, F3, C7, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4, F5, F6, C0, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F3, C10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F4, F5, F6, C0
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(C0)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C10)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
6.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_shelx_res_checksum              51198
_olex2_submission_special_instructions 'No special instructions were received'