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_4128670
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 101.3990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4681(2)
_cell_length_b                   7.38060(10)
_cell_length_c                   20.4113(3)
_cell_measurement_reflns_used    8540
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      74.2580
_cell_measurement_theta_min      3.4160
_cell_volume                     2136.59(5)
_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(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.939
_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    -72.00  18.00   0.50    0.05    --  -46.95  82.00  17.00  180
  2  \w     23.00  63.00   0.50    0.05    --   46.95 -82.00-104.00   80
  3  \w     46.00  73.00   0.50    0.05    --   46.95  82.00  17.00   54
  4  \w   -145.00-120.00   0.50    0.05    --  -99.00 -82.00-104.00   50
  5  \w    -99.00 -74.00   0.50    0.05    --  -99.00  82.00  17.00   50
  6  \w    129.00 169.00   0.50    0.05    --  103.25  82.00  17.00   80
  7  \w     94.00 125.00   0.50    0.05    --  103.25  82.00  17.00   62
  8  \w     45.00 124.00   0.50    0.05    --  103.25 -82.00-104.00  158
  9  \w   -103.00 -22.00   0.50    0.05    --  -46.95 -82.00-104.00  162
 10  \w   -116.00 -80.00   0.50    0.05    --  -46.95-125.00-180.00   72
 11  \w   -118.00 -71.00   0.50    0.05    --  -46.95-125.00  30.00   94
 12  \w   -167.00 -87.00   0.50    0.05    --  -99.00 -45.00 -60.00  160
 13  \w   -112.00 -84.00   0.50    0.05    --  -99.00  45.00  30.00   56
 14  \w    -72.00 -38.00   0.50    0.05    --  -99.00  45.00  30.00   68
 15  \w   -168.00 -81.00   0.50    0.05    --  -99.00 -94.00-120.00  174
 16  \w   -167.00 -87.00   0.50    0.05    --  -99.00 -30.00 150.00  160
 17  \w   -164.00-105.00   0.50    0.05    --  -99.00 -94.00  30.00  118
 18  \w    144.00 169.00   0.50    0.05    --  103.25  77.00-120.00   50
 19  \w    100.00 127.00   0.50    0.05    --  103.25  77.00-120.00   54
;
_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      -0.0741735000
_diffrn_orient_matrix_UB_12      -0.1317086000
_diffrn_orient_matrix_UB_13      0.0173618000
_diffrn_orient_matrix_UB_21      -0.0147964000
_diffrn_orient_matrix_UB_22      0.1261977000
_diffrn_orient_matrix_UB_23      0.0571619000
_diffrn_orient_matrix_UB_31      -0.0779842000
_diffrn_orient_matrix_UB_32      0.1014337000
_diffrn_orient_matrix_UB_33      -0.0485665000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14196
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.331
_diffrn_reflns_theta_min         3.445
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34033
_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    1.935
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.426
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+4.8340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3848
_reflns_number_total             4160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b02055_si_005.cif
_cod_data_source_block           tx516
_cod_database_code               4128670
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         CHONFPtS
_chemical_oxdiff_usercomment     'C H N Co Cl F'
_reflns_odcompleteness_completeness 99.98
_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), C16(H16), C18(H18), C19(H19), C24(H24), C26(H26)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_shelx_res_checksum              57217
_shelx_hkl_checksum              35405
_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 2.526
_oxdiff_exptl_absorpt_empirical_full_min 0.654