A simple D‒π‒A system of phenanthroimidazole-π-fluorenone for highly efficient non-doped bipolar AIE luminogens: synthesis, and molecular optical, thermal and electrochemical properties
Kathirvelan, Devarajan; Mayakrishnan, Sivakalai; Uma Maheswari, Narayanan; Biswas, Chinmoy; Raavi, Sai Santosh Kumar; Panda, Tarun K.; New Journal of Chemistry 44 (2020) 1785–1794; doi:10.1039/C9NJ05226G

data_7059194
_publ_section_title
;
 A simple D--\p--A system of phenanthroimidazole-\p-fluorenone for highly
 efficient non-doped bipolar AIE luminogens: synthesis, and molecular
 optical, thermal and electrochemical properties
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1785
_journal_page_last               1794
_journal_paper_doi               10.1039/C9NJ05226G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C41 H24 N3 O, C41 H23 N3 O, C4 H8 O, O2'
_chemical_formula_sum            'C86 H55 N6 O5'
_chemical_formula_weight         1252.43
_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     direct
_audit_creation_date             2019-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-14 deposited with the CCDC.	2020-01-01 downloaded from the CCDC.
;
_cell_angle_alpha                67.182(8)
_cell_angle_beta                 82.780(7)
_cell_angle_gamma                78.538(7)
_cell_formula_units_Z            2
_cell_length_a                   8.5508(7)
_cell_length_b                   20.5520(17)
_cell_length_c                   20.7183(18)
_cell_measurement_reflns_used    2969
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.6510
_cell_measurement_theta_min      2.4980
_cell_volume                     3284.3(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.8501
_diffrn_measured_fraction_theta_max 0.9465
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -86.00 -28.00   1.00   42.88    --  -17.92 -57.00  90.00   58
  2  \w    -82.00  -9.00   1.00   42.88    --  -17.92   0.00 150.00   73
  3  \w    -20.00  56.00   1.00   42.88    --   19.48 -99.00-180.00   76
  4  \w    -11.00  80.00   1.00   42.88    --   19.48  77.00 -90.00   91
  5  \w     11.00  61.00   1.00   42.88    --   19.48 -99.00  60.00   50
  6  \w     20.00  82.00   1.00   42.88    --   19.48  57.00   0.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0669448000
_diffrn_orient_matrix_UB_12      -0.0061967000
_diffrn_orient_matrix_UB_13      0.0242329000
_diffrn_orient_matrix_UB_21      0.0341174000
_diffrn_orient_matrix_UB_22      0.0128281000
_diffrn_orient_matrix_UB_23      0.0213240000
_diffrn_orient_matrix_UB_31      -0.0392300000
_diffrn_orient_matrix_UB_32      0.0351816000
_diffrn_orient_matrix_UB_33      -0.0184823000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.1631
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27160
_diffrn_reflns_theta_full        29.1007
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.2663
_exptl_crystal_description       block
_exptl_crystal_F_000             1306.5769
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.7531
_refine_diff_density_min         -0.6602
_refine_diff_density_rms         0.1525
_refine_ls_d_res_high            0.7307
_refine_ls_d_res_low             9.9922
_refine_ls_goodness_of_fit_ref   1.0537
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    106
_refine_ls_number_parameters     874
_refine_ls_number_reflns         14933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0537
_refine_ls_R_factor_all          0.2669
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.0123
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1027P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.3292
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              27
_reflns_limit_k_min              -24
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                4759
_reflns_number_total             14933
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9nj05226g2.cif
_cod_data_source_block           exp_9891
_cod_depositor_comments
;Adding full bibliography for 7059194.cif.

 Adding full bibliography for 7059194.cif.
;
_cod_database_code               7059194
_chemical_oxdiff_formula         'C41 H23 N3 O '
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2p(H2pa,H2pb), C2q(H2qa,H2qb), C2r(H2ra,H2rb), C2s(H2sa,H2sb)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C21(H21), C40(H40), C36(H36), C12(H12), C16(H16), C23(H23),
 C19(H19), C1B(H1B), C39(H39), C1C(H1C), C1E(H1E), C1G(H1G), C1H(H1H), C1I(H1I),
  C1J(H1J), C1L(H1L), C1N(H1N), C27(H27), C33(H33), C1P(H1P), C1Q(H1Q),
 C1R(H1R), C1S(H1S), C1T(H1T), C1V(H1V), C1W(H1W), C1X(H1X), C1Y(H1Y), C1Z(H1Z),
  C26(H26), C2A(H2A), C2B(H2B), C2C(H2C), C2D(H2D), C2E(H2E), C2F(H2F),
 C2G(H2G), C2H(H2H), C2J(H2J), C2K(H2K), C31(H31), C2L(H2L), C32(H32), C2M(H2M),
  C2N(H2N)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.284
_oxdiff_exptl_absorpt_empirical_full_min 0.899