Why do simple molecules with "isolated" phenyl rings emit visible light?
Zhang, Haoke; Zheng, Xiaoyan; Xie, Ni; He, Zikai; Liu, Junkai; Leung, Nelson L. C.; Niu, Yingli; Huang, Xuhui; Wong, Kam Sing; Kwok, Ryan T. K.; Sung, Herman H. Y.; Williams, Ian D.; Qin, Anjun; Lam, Jacky W. Y.; Tang, Ben Zhong; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b08592

data_4126687
_publ_section_title
;
 Why do simple molecules with &quot;isolated&quot; phenyl rings emit
 visible light?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b08592
_journal_year                    2017
_chemical_formula_moiety         'C38 H46'
_chemical_formula_sum            'C38 H46'
_chemical_formula_weight         502.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.547(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.442(2)
_cell_length_b                   7.1680(6)
_cell_length_c                   19.930(3)
_cell_measurement_reflns_used    2568
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.9000
_cell_measurement_theta_min      3.4990
_cell_volume                     3057.3(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega  -43.00   61.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.9246   57.0000  120.0000 104

  2 omega  -87.00   11.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.9246  -57.0000  -30.0000 98

  3 omega  -20.00   55.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       13.3934  -99.0000 -120.0000 75
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0070913000
_diffrn_orient_matrix_UB_12      -0.0426597000
_diffrn_orient_matrix_UB_13      -0.0307167000
_diffrn_orient_matrix_UB_21      -0.0311822000
_diffrn_orient_matrix_UB_22      0.0149171000
_diffrn_orient_matrix_UB_23      -0.0128851000
_diffrn_orient_matrix_UB_31      0.0087346000
_diffrn_orient_matrix_UB_32      0.0880467000
_diffrn_orient_matrix_UB_33      -0.0126997000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_unetI/netI     0.1386
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17924
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         3.504
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0596
_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=exp[0.6280(sin\q/\l)^2^)]/[\s^2^(Fo^2^)+(0.0130P)^2^] 
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3106
_reflns_number_total             5657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b08592_si_004.cif
_cod_data_source_block           haoke1molt
_cod_database_code               4126687
_chemical_oxdiff_formula         'ph4 C2 Me12'
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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 Ternary CH refined with riding coordinates:
 C2(H2), C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C46(H46), C33(H33), C26(H26), C43(H43), C16(H16), C13(H13), C23(H23)
2.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C39(H39A,H39B,H39C), C37(H37A,H37B,
 H37C), C17(H17A,H17B,H17C), C48(H48A,H48B,H48C), C19(H19A,H19B,H19C), C27(H27A,
 H27B,H27C), C38(H38A,H38B,H38C), C29(H29A,H29B,H29C), C18(H18A,H18B,H18C),
 C28(H28A,H28B,H28C)
;
_shelx_res_checksum              69628
_shelx_hkl_checksum              11615
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-10-13
_olex2_submission_special_instructions 'No special instructions were received'