Aromatic Electrophilic Directing for Fluorescence and Room-Temperature Phosphorescence Modulation.
Nie, Xiancheng; Su, Hao; Wang, Tao; Miao, Hui; Chen, Biao; Zhang, Guoqing; The journal of physical chemistry letters 12 (2021) 3099–3105; doi:10.1021/acs.jpclett.1c00520

data_8000489
_publ_section_title
;
 Aromatic Electrophilic Directing for Fluorescence and Room-Temperature
 Phosphorescence Modulation.
;
_journal_issue                   12
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              3099
_journal_page_last               3105
_journal_paper_doi               10.1021/acs.jpclett.1c00520
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C25 H19 N O'
_chemical_formula_sum            'C25 H19 N O'
_chemical_formula_weight         349.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-11-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.7635(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.4508(3)
_cell_length_b                   11.98222(13)
_cell_length_c                   16.4820(2)
_cell_measurement_reflns_used    7461
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      70.1140
_cell_measurement_theta_min      4.3650
_cell_volume                     3724.26(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.974
_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   -106.00 -81.00   1.00    2.00    --  -40.80-140.00-108.00   25
  2  \w   -113.00 -22.00   1.00    2.00    --  -40.80 -38.00 120.00   91
  3  \w   -112.00 -28.00   1.00    2.00    --  -40.80 -38.00-150.00   84
  4  \w     92.00 118.00   1.00    4.00    --   99.68 -77.00 -30.00   26
  5  \w     28.00 105.00   1.00    4.00    --   99.68 -61.00-150.00   77
  6  \w     19.00  49.00   1.00    4.00    --   99.68 -94.00 -30.00   30
  7  \w     76.00 173.00   1.00    4.00    --   99.68  30.00  60.00   97
  8  \w     99.00 165.00   1.00    4.00    --   99.68 125.00 -60.00   66
  9  \w     32.00  74.00   1.00    4.00    --   99.68 -77.00 -30.00   42
 10  \w     99.00 142.00   1.00    4.00    --   99.68 125.00 -30.00   43
 11  \w     88.00 122.00   1.00    4.00    --   99.68  77.00 -90.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0152154000
_diffrn_orient_matrix_UB_12      0.0674741000
_diffrn_orient_matrix_UB_13      -0.0849351000
_diffrn_orient_matrix_UB_21      0.0802056000
_diffrn_orient_matrix_UB_22      0.0086568000
_diffrn_orient_matrix_UB_23      0.0218981000
_diffrn_orient_matrix_UB_31      -0.0030417000
_diffrn_orient_matrix_UB_32      -0.1091166000
_diffrn_orient_matrix_UB_33      -0.0507791000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14150
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         4.372
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.00143(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0579P)^2^+0.5395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5872
_reflns_number_total             6876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c00520_si_005.cif
_cod_data_source_block           xc20ch3
_cod_depositor_comments
'Adding full bibliography for 8000485--8000490.cif.'
_cod_database_code               8000489
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         c20h20n2o2
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.882
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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.a Aromatic/amide H refined with riding coordinates:
 C49(H49), C48(H48), C24(H24), C36(H36), C23(H23), C45(H45), C39(H39),
 C15(H15), C46(H46), C18(H18), C11(H11), C20(H20), C27(H27), C42(H42), C2(H2),
 C33(H33), C35(H35), C21(H21), C34(H34), C30(H30), C16(H16), C10(H10), C40(H40),
  C41(H41), C8(H8), C17(H17), C5(H5), C28(H28), C3(H3), C9(H9), C4(H4), C29(H29)
2.b Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C25(H25A,H25B,H25C)
;
_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 1.219
_oxdiff_exptl_absorpt_empirical_full_min 0.852