Racemates Have Much Higher Solid-State Fluorescence Efficiency than Their Levo- and Dextrorotary Enantiomers
Zhu, Qiuhua; Dai, Chenshu; Huang, Cuihong; Zheng, Sichao; Tian, Yuanxin; The Journal of Physical Chemistry C 121 (2017) 25503–; doi:10.1021/acs.jpcc.7b09170

data_1554093
_publ_section_title
;
 Racemates Have Much Higher Solid-State Fluorescence Efficiency than Their
 Levo- and Dextrorotary Enantiomers
;
_journal_issue                   45
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              25503
_journal_paper_doi               10.1021/acs.jpcc.7b09170
_journal_volume                  121
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H24 N2 O4'
_chemical_formula_sum            'C26 H24 N2 O4'
_chemical_formula_weight         428.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.65062(13)
_cell_length_b                   11.62065(13)
_cell_length_c                   19.4417(2)
_cell_measurement_reflns_used    11639
_cell_measurement_temperature    291.25(10)
_cell_measurement_theta_max      66.9160
_cell_measurement_theta_min      3.7650
_cell_volume                     2180.32(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.25(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega   -5.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938   19.0000 -150.0000 120

  2 omega   27.00   62.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938   57.0000 -180.0000 35

  3 omega   16.00  131.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000    0.0000 -120.0000 115

  4 omega   23.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -79.0000  127.1560 79

  5 omega   22.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  150.0000 55

  6 omega   62.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938  165.0000  -42.0000 42

  7 omega   32.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -150.0000 42

  8 omega   89.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -150.0000 35

  9 omega   36.00   62.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 26

 10 omega   20.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -60.0000 45

 11 omega   20.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000    0.0000 29

 12 omega   90.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000  144.2452 34

 13 omega  -98.00  -18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7938  125.0000   30.0000 80

 14 omega   11.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938   57.0000   60.0000 104

 15 omega    7.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938   77.0000  -60.0000 113

 16 omega   66.00  168.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 102

 17 omega   66.00  168.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   60.0000 102

 18 omega   15.00  127.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -60.0000 112

 19 omega   63.00  153.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000 -150.0000 90

 20 omega   16.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0375184000
_diffrn_orient_matrix_UB_12      0.0761003000
_diffrn_orient_matrix_UB_13      0.0621599000
_diffrn_orient_matrix_UB_21      0.0018978000
_diffrn_orient_matrix_UB_22      -0.1067843000
_diffrn_orient_matrix_UB_23      0.0469418000
_diffrn_orient_matrix_UB_31      0.1551665000
_diffrn_orient_matrix_UB_32      0.0196257000
_diffrn_orient_matrix_UB_33      0.0144516000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18897
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         4.43
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(14)
_refine_ls_extinction_coef       0.0045(3)
_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   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.1790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                3654
_reflns_number_total             3833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp7b09170_si_004.cif
_cod_data_source_block           10103a
_cod_database_code               1554093
_chemical_oxdiff_formula         'C20 H20 O4'
_chemical_oxdiff_usercomment     'b2p1 block yellow 0.41 0.39 0.36 150K'
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C13(H13), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C31(H31A,H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'