Photoluminescent Anisotropy Amplification in Polymorphic Organic Nanocrystals by Light-Harvesting Energy Transfer.
Sun, Meng-Jia; Liu, Yingying; Zeng, Wei; Zhao, Yong Sheng; Zhong, Yu-Wu; Yao, Jiannian; Journal of the American Chemical Society 141 (2019) 6157–6161; doi:10.1021/jacs.9b02055

data_4128668
_publ_section_title
;
 Photoluminescent Anisotropy Amplification in Polymorphic Organic
 Nanocrystals by Light-Harvesting Energy Transfer.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6157
_journal_page_last               6161
_journal_paper_doi               10.1021/jacs.9b02055
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C27 H19 F2 N O2 Pt'
_chemical_formula_sum            'C27 H19 F2 N O2 Pt'
_chemical_formula_weight         622.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                76.398(2)
_cell_angle_beta                 84.630(2)
_cell_angle_gamma                69.717(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3194(2)
_cell_length_b                   10.2399(2)
_cell_length_c                   12.4624(3)
_cell_measurement_reflns_used    11761
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.3500
_cell_measurement_theta_min      4.7130
_cell_volume                     1084.16(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.950
_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   -120.00 -32.00   0.50    0.05    --  -47.20 -58.00 -71.00  176
  2  \w     32.00 120.00   0.50    0.05    --   47.20  58.00  69.00  176
  3  \w    -20.00  41.00   0.50    0.05    --   47.20 -58.00 -71.00  122
  4  \w    -78.00 -52.00   0.50    0.05    --  -99.00  58.00  69.00   52
  5  \w   -168.00-102.00   0.50    0.05    --  -99.00 -58.00 -71.00  132
  6  \w     31.00  97.00   0.50    0.05    --  103.25 -58.00 -71.00  132
  7  \w     88.00 169.00   0.50    0.05    --  103.25  58.00  69.00  162
  8  \w    -61.00 -11.00   0.50    0.05    --  -47.20  58.00  69.00  100
  9  \w     -4.00  22.00   0.50    0.05    --  -47.20  58.00  69.00   52
 10  \w     38.00  95.00   0.50    0.05    --   47.20-125.00 150.00  114
 11  \w     16.00  87.00   0.50    0.05    --   47.20-125.00 -60.00  142
 12  \w   -107.00 -28.00   0.50    0.05    --  -99.00  45.00 -90.00  158
 13  \w    -61.00 -29.00   0.50    0.05    --  -99.00 125.00-150.00   64
 14  \w    -88.00 -62.00   0.50    0.05    --  -99.00 125.00-150.00   52
 15  \w   -113.00 -25.00   0.50    0.05    --  -99.00  15.00 -90.00  176
 16  \w    -94.00 -66.00   0.50    0.05    --  -99.00  30.00-150.00   56
 17  \w    -64.00 -38.00   0.50    0.05    --  -99.00  30.00-150.00   52
 18  \w   -163.00 -90.00   0.50    0.05    --  -99.00 -94.00   0.00  146
 19  \w    -70.00 -26.00   0.50    0.05    --  -99.00  77.00-120.00   88
 20  \w   -105.00 -24.00   0.50    0.05    --  -99.00  30.00  90.00  162
 21  \w     41.00  90.00   0.50    0.05    --  103.25 -94.00  90.00   98
 22  \w     71.00 125.00   0.50    0.05    --  103.25 -77.00-150.00  108
 23  \w     34.00  60.00   0.50    0.05    --  103.25 -77.00-150.00   52
 24  \w     38.00  86.00   0.50    0.05    --  103.25 -45.00 -30.00   96
 25  \w     64.00 114.00   0.50    0.05    --  103.25-125.00  60.00  100
 26  \w     76.00 117.00   0.50    0.05    --  103.25-125.00   0.00   82
 27  \w     45.00  71.00   0.50    0.05    --  103.25-125.00   0.00   52
 28  \w     78.00 117.00   0.50    0.05    --  103.25-125.00-120.00   78
 29  \w     32.00 107.00   0.50    0.05    --  103.25 -94.00 120.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0084331000
_diffrn_orient_matrix_UB_12      -0.1358116000
_diffrn_orient_matrix_UB_13      0.0883806000
_diffrn_orient_matrix_UB_21      -0.1753850000
_diffrn_orient_matrix_UB_22      0.0416802000
_diffrn_orient_matrix_UB_23      -0.0020184000
_diffrn_orient_matrix_UB_31      0.0152626000
_diffrn_orient_matrix_UB_32      -0.0825580000
_diffrn_orient_matrix_UB_33      -0.0914518000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11957
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.472
_diffrn_reflns_theta_min         4.716
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.268
_refine_diff_density_min         -2.284
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0530P)^2^+2.6288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4152
_reflns_number_total             4270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b02055_si_006.cif
_cod_data_source_block           tx516c
_cod_database_code               4128668
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         CHONFPtS
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C24(H24), C26(H26)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_shelx_res_checksum              39196
_shelx_hkl_checksum              28703
_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 2.249
_oxdiff_exptl_absorpt_empirical_full_min 0.541