Effect of the phenyl group on the non-linear optical (NLO) and aggregation induced emission (AIE) properties of ferrocene conjugated linear D–π–A/D–π–A–π–A chromophores
Viswanathan, Thamodharan; David, Ezhumalai; Prabu, Selvam; Mishra, Kamini; Prakash, Muthuramalingam; Shanmugan, Swaminathan; Palanisami, Nallasamy; New Journal of Chemistry 48 (2024) 10717–10729; doi:10.1039/D4NJ01199F

data_7063219
_publ_section_title
;
 Effect of the phenyl group on the non-linear optical (NLO) and
 aggregation induced emission (AIE) properties of ferrocene conjugated
 linear D--\p--A/D--\p--A--\p--A chromophores
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10717
_journal_page_last               10729
_journal_paper_doi               10.1039/D4NJ01199F
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C31 H22 Fe N2 O2'
_chemical_formula_sum            'C31 H22 Fe N2 O2'
_chemical_formula_weight         510.378
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_Int_Tables_number      7
_audit_creation_date             2024-05-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-07 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.741(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.505(2)
_cell_length_b                   5.9113(8)
_cell_length_c                   13.0683(13)
_cell_measurement_reflns_used    3072
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      47.564
_cell_measurement_theta_min      5.410
_cell_volume                     1163.5(2)
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9409
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.9409
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9061
_diffrn_reflns_point_group_measured_fraction_full 0.8507
_diffrn_reflns_point_group_measured_fraction_max 0.7531
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             529.030
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.2107
_refine_diff_density_min         -0.2558
_refine_diff_density_rms         0.0570
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.001(13)
_refine_ls_d_res_high            0.7494
_refine_ls_d_res_low             7.5305
_refine_ls_goodness_of_fit_ref   0.9783
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.9783
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.565
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              17
_reflns_limit_l_min              -14
_reflns_number_gt                3607
_reflns_number_total             4349
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj01199f2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7063218--7063219.cif.'
_cod_original_cell_volume        1163.5(3)
_cod_original_sg_symbol_Hall     ' P -2yc'
_cod_database_code               7063219
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'