Enhancement of second harmonic generation (SHG) in ferrocene appended T-shaped chromophores: Impact of cyanovinylene moiety with TICT effect and theoretical insights
Subiksha, Vengidusamy Srinivasan; Archana, P. P. Sanak; Palanisami, Nallasamy; Dalton Transactions  (2025) –; doi:10.1039/D5DT02127H

data_7719906
_publ_section_title
;
 Enhancement of second harmonic generation (SHG) in ferrocene appended
 T-shaped chromophores: Impact of cyanovinylene moiety with TICT effect
 and theoretical insights
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02127H
_journal_year                    2025
_chemical_formula_moiety         'C50 H39 Fe2 N3 O2'
_chemical_formula_sum            'C50 H39 Fe2 N3 O2'
_chemical_formula_weight         825.576
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-30
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-07 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                106.557(3)
_cell_angle_beta                 93.731(3)
_cell_angle_gamma                113.053(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8348(9)
_cell_length_b                   12.1373(10)
_cell_length_c                   15.8828(12)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      21.94
_cell_measurement_theta_min      2.31
_cell_volume                     1971.4(3)
_computing_cell_refinement       'Bruker APEX4/SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker APEX4/SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type
'Bruker D8 QUEST diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.9999
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            80686
_diffrn_reflns_point_group_measured_fraction_full 0.9999
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADAABS (BRUKER)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       plate
_exptl_crystal_F_000             857.918
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.6844
_refine_diff_density_min         -0.7758
_refine_diff_density_rms         0.1532
_refine_ls_d_res_high            0.7591
_refine_ls_d_res_low             10.6690
_refine_ls_goodness_of_fit_ref   1.1376
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    89
_refine_ls_number_parameters     531
_refine_ls_number_reflns         9439
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.1350
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          -0.0064
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+1.6926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1600
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4765
_reflns_number_total             9439
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02127h2.cif
_cod_data_source_block           SVS_92_B_160524_0m_a
_cod_database_code               7719906
_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
 Fe02-C011 \\sim Fe02-C0
 with sigma of 0.02
 Fe02-C01F \\sim Fe02-C01g
 with sigma of 0.02
 Fe02-C01H \\sim Fe02-C1
 with sigma of 0.02
 Fe02-C01I \\sim Fe02-C3
 with sigma of 0.02
 Fe02-C01K \\sim Fe02-C2
 with sigma of 0.02
 C011-C01H \\sim C0-C1
 with sigma of 0.02
 C011-C01I \\sim C0-C3
 with sigma of 0.02
 C01F-C01H \\sim C01g-C1
 with sigma of 0.02
 C01F-C01K \\sim C01g-C2
 with sigma of 0.02
 C01I-C01K \\sim C3-C2
 with sigma of 0.02
 Fe02-C011 \\sim Fe02-C0
 with sigma of 0.04
 Fe02-C01F \\sim Fe02-C01g
 with sigma of 0.04
 Fe02-C01H \\sim Fe02-C1
 with sigma of 0.04
 Fe02-C01I \\sim Fe02-C3
 with sigma of 0.04
 Fe02-C01K \\sim Fe02-C2
 with sigma of 0.04
 C011-C01F \\sim C0-C01g
 with sigma of 0.04
 C011-C01K \\sim C0-C2
 with sigma of 0.04
 C01F-C01I \\sim C01g-C3
 with sigma of 0.04
 C01H-C01I \\sim C1-C3
 with sigma of 0.04
 C01H-C01K \\sim C1-C2
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C01H)
Uanis(C0) = Uanis(C011)
Uanis(C3) = Uanis(C01I)
Uanis(C01K) = Uanis(C2)
Uanis(C01g) = Uanis(C01F)
4. Others
 Sof(C1)=Sof(C01g)=Sof(C2)=Sof(C3)=Sof(C0)=Sof(H2)=Sof(H3)=Sof(H0)=Sof(H1)=
 Sof(H01q)=1-FVAR(1)
 Sof(C01H)=Sof(C01F)=Sof(C01K)=Sof(C01I)=Sof(C011)=Sof(H01m)=Sof(H01j)=
 Sof(H011)=Sof(H01i)=Sof(H01h)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C017(H01a,H01b), C01E(H01f,H01g), C01J(H01k,H01l)
5.b Aromatic/amide H refined with riding coordinates:
 C01A(H01c), C018(H018), C014(H014), C00Y(H00Y), C012(H012), C019(H019),
 C01C(H01d), C01D(H01e), C016(H016), C013(H013), C015(H015), C00Z(H00Z),
 C00V(H00V), C2(H2), C3(H3), C0(H0), C1(H1), C01g(H01q), C01K(H01m), C01I(H01j),
  C011(H011), C01H(H01i), C01F(H01h), C00X(H00X), C00W(H00W), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00J(H00J), C00G(H00G), C00C(H00C), C00F(H00F),
 C00E(H00E), C00M(H00M), C00N(H00N)
5.c Idealised Me refined as rotating group:
 C01L(H01n,H01o,H01p)
;
_olex2_submission_special_instructions 'No special instructions were received'