Pressure-Induced Local Excitation Promotion: New Route toward High-Efficiency Aggregate Emission Based on Multimer Excited State Modulation.
Hu, Shuhe; Yao, Zhen; Ma, Xuan; Yue, Lei; Chen, Luyao; Liu, Ran; Wang, Peng; Li, Haiyan; Zhang, Shi-Tong; Yao, Dong; Cui, Tian; Zou, Bo; Zou, Guangtian; The journal of physical chemistry letters  (2022) 1290–1299; doi:10.1021/acs.jpclett.1c04214

data_8000565
_publ_section_title
;
 Pressure-Induced Local Excitation Promotion: New Route toward
 High-Efficiency Aggregate Emission Based on Multimer Excited State
 Modulation.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              1290
_journal_page_last               1299
_journal_paper_doi               10.1021/acs.jpclett.1c04214
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H35 N O'
_chemical_formula_sum            'C24 H35 N O'
_chemical_formula_weight         353.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-09-18
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2021-09-19 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.157(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6196(2)
_cell_length_b                   12.2116(3)
_cell_length_c                   12.7320(3)
_cell_measurement_reflns_used    3909
_cell_measurement_temperature    105(4)
_cell_measurement_theta_max      74.0500
_cell_measurement_theta_min      3.4620
_cell_volume                     1029.20(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -28.00  30.00   0.50    1.00    --    0.00 -82.00 120.00  116
  2  \w    -13.00  20.00   0.50    1.00    --    0.00 -82.00   0.00   66
  3  \w    -33.00  22.00   0.50    1.00    --    0.00 -82.00-120.00  110
  4  \w      7.00 124.00   0.50    2.00    --   95.80 -82.00 -60.00  234
  5  \w     14.00  89.00   0.50    2.00    --   95.80 -30.00   0.00  150
  6  \w    120.00 181.00   0.50    2.00    --   95.80  30.00-120.00  122
  7  \w     19.00 119.00   0.50    2.00    --   95.80 -61.00 -60.00  200
  8  \w     89.00 114.00   0.50    2.00    --   95.80 -61.00 -30.00   50
  9  \w     51.00 178.00   0.50    2.00    --   95.80   0.00-150.00  254
 10  \w    -24.00   1.00   0.50    1.00    --    0.00 -82.00  90.00   50
 11  \w    -30.00  31.00   0.50    1.00    --    0.00 -82.00-180.00  122
 12  \w    -83.00 -55.00   0.50    1.00    --    0.00 -38.00 -60.00   56
 13  \w    -39.00 -12.00   0.50    1.00    --    0.00 -38.00 -60.00   54
 14  \w     83.00 111.00   0.50    2.00    --   95.80 -82.00 120.00   56
 15  \w     37.00 112.00   0.50    2.00    --   95.80 -82.00-150.00  150
 16  \w    151.00 185.00   0.50    2.00    --   95.80  45.00 -30.00   68
 17  \w     72.00  99.00   0.50    2.00    --   95.80 -82.00 -90.00   54
 18  \w     79.00  96.50   0.50    2.00    --   95.80  77.00  30.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0516373000
_diffrn_orient_matrix_UB_12      0.1229946000
_diffrn_orient_matrix_UB_13      0.0041820000
_diffrn_orient_matrix_UB_21      -0.0063728000
_diffrn_orient_matrix_UB_22      -0.0035540000
_diffrn_orient_matrix_UB_23      0.1208399000
_diffrn_orient_matrix_UB_31      0.2268413000
_diffrn_orient_matrix_UB_32      -0.0280815000
_diffrn_orient_matrix_UB_33      0.0028916000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6744
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        66.994
_diffrn_reflns_theta_max         66.994
_diffrn_reflns_theta_min         3.471
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 1127 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0627P)^2^+0.0350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.663
_reflns_Friedel_fraction_full    0.733
_reflns_Friedel_fraction_max     0.733
_reflns_number_gt                3029
_reflns_number_total             3204
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c04214_si_002.cif
_cod_data_source_block           laurdan
_cod_database_code               8000565
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C14 H58 N10 O16 '
_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.a Secondary CH2 refined with riding coordinates:
 C006(H00A,H00B), C00B(H00C,H00D), C00F(H00H,H00I), C00G(H00J,H00K), C00I(H00M,
 H00N), C00J(H00O,H00P), C00L(H00T,H00U), C00M(H00V,H00W), C00N(H00X,H00Y),
 C00O(H00Z,H)
2.b Aromatic/amide H refined with riding coordinates:
 C003(H003), C007(H007), C00C(H00E), C00D(H00F), C00E(H00G), C00H(H00L)
2.c Idealised Me refined as rotating group:
 C00K(H00Q,H00R,H00S), C00P(H00,HA,HB), C00Q(H1,HC,HD)
;
_shelx_res_checksum              72931
_shelx_hkl_checksum              44644
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.695
_oxdiff_exptl_absorpt_empirical_full_min 0.581