The Butterfly Effect in Bisfluorenylidene-based Dihydroacenes: Aggregation Induced Emission and Spin Switching
Yin, Xiaodong; Low, Jonathan Z.; Fallon, Kealan; Paley, Daniel W.; Campos, Luis; Chemical Science  (2019) –; doi:10.1039/C9SC04096J

data_1552379
_publ_section_title
;
 The Butterfly Effect in Bisfluorenylidene-based Dihydroacenes:
 Aggregation Induced Emission and Spin Switching
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC04096J
_journal_year                    2019
_chemical_formula_moiety         'C40 H24'
_chemical_formula_sum            'C40 H24'
_chemical_formula_weight         504.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-01-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_audit_update_record
;
2019-08-15 deposited with the CCDC.    2019-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 91.0108(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.73779(16)
_cell_length_b                   17.0425(3)
_cell_length_c                   15.4561(3)
_cell_measurement_reflns_used    4663
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.7760
_cell_measurement_theta_min      5.1810
_cell_volume                     2564.64(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0549
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_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    -62.00  27.00   1.00    3.00    --  -36.44  77.00 -30.00   89
  2  \w    -63.00  30.00   1.00    3.00    --  -36.44  19.00 120.00   93
  3  \w     23.00  75.00   1.00    3.00    --   36.44 -99.00  60.00   52
  4  \w     94.00 175.00   1.00   15.00    --  111.00  45.00  30.00   81
  5  \w     43.00 110.00   1.00   15.00    --  111.00-111.00 -30.00   67
  6  \w     56.00 126.00   1.00   15.00    --  111.00 -45.00-120.00   70
  7  \w     49.00  75.00   1.00   15.00    --  111.00-111.00  60.00   26
  8  \w     93.00 162.00   1.00   15.00    --  111.00  61.00  60.00   69
  9  \w     89.00 115.00   1.00   15.00    --  111.00-111.00  60.00   26
 10  \w    118.00 178.00   1.00   15.00    --  111.00 111.00-150.00   60
 11  \w     73.00 138.00   1.00   15.00    --  111.00 -77.00 -60.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0064033000
_diffrn_orient_matrix_UB_12      0.0895930000
_diffrn_orient_matrix_UB_13      0.0126127000
_diffrn_orient_matrix_UB_21      0.0759530000
_diffrn_orient_matrix_UB_22      0.0118482000
_diffrn_orient_matrix_UB_23      -0.0855932000
_diffrn_orient_matrix_UB_31      -0.1386775000
_diffrn_orient_matrix_UB_32      0.0023266000
_diffrn_orient_matrix_UB_33      -0.0494882000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8719
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.027
_diffrn_reflns_theta_min         3.861
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+1.1533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4348
_reflns_number_total             4969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc04096j2.cif
_cod_data_source_block           AQ
_cod_original_cell_volume        2564.63(8)
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_database_code               1552379
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C40 H24'
_cell_oxdiff_angle_alpha         90.004(3)
_cell_oxdiff_angle_beta          91.021(3)
_cell_oxdiff_angle_gamma         90.014(3)
_cell_oxdiff_length_a            9.7369(4)
_cell_oxdiff_length_b            17.0411(8)
_cell_oxdiff_length_c            15.4589(5)
_cell_oxdiff_measurement_reflns_used 4663
_cell_oxdiff_volume              2564.63(18)
_reflns_odcompleteness_completeness 95.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.59
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34),
  C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47)
;
_shelx_res_checksum              41779
_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 1.323
_oxdiff_exptl_absorpt_empirical_full_min 0.722