Abnormal Room Temperature Phosphorescence of Purely Organic Boron-Containing Compounds: the Relationship between the Emissive Behavior and the Molecular Packing, and the Potential Related Applications
Chai, Zhaofei; Wang, Can; Wang, Jinfeng; Liu, Fan; Xie, Yujun; Zhang, Yongzheng; Li, Jian-Rong Jeff; Li, Qianqian; Li, Zhen; Chem. Sci.  (2017) –; doi:10.1039/C7SC04098A

data_1547651
_publ_section_title
;
 Abnormal Room Temperature Phosphorescence of Purely Organic
 Boron-Containing Compounds: the Relationship between the Emissive
 Behavior and the Molecular Packing, and the Potential Related
 Applications
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC04098A
_journal_year                    2017
_chemical_formula_moiety         'C6 H6 B I O2'
_chemical_formula_sum            'C6 H6 B I O2'
_chemical_formula_weight         247.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-10-10
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-05-02 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.5310(10)
_cell_length_b                   18.4544(8)
_cell_length_c                   9.7999(8)
_cell_measurement_reflns_used    1015
_cell_measurement_temperature    294.84(10)
_cell_measurement_theta_max      69.9460
_cell_measurement_theta_min      4.7750
_cell_volume                     3532.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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      air
_diffrn_ambient_temperature      294.84(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.981
_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    -63.00 -15.00   1.00    1.00    --  -41.56 125.00  60.00   48
  2  \w    -63.00  -2.00   1.00    1.00    --  -41.56 125.00-180.00   61
  3  \w     23.00  60.00   1.00    1.00    --   41.56-125.00  30.00   37
  4  \w     95.00 173.00   1.00    2.00    --  105.88 125.00-180.00   78
  5  \w     51.00 127.00   1.00    2.00    --  105.88 -45.00  30.00   76
  6  \w     98.00 127.00   1.00    2.00    --  105.88 125.00-120.00   29
  7  \w    112.00 143.00   1.00    2.00    --  105.88 125.00   0.00   31
  8  \w    147.00 174.00   1.00    2.00    --  105.88 125.00-120.00   27
  9  \w     35.00  88.00   1.00    2.00    --  105.88-125.00 -60.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0090113000
_diffrn_orient_matrix_UB_12      0.0657743000
_diffrn_orient_matrix_UB_13      0.0950837000
_diffrn_orient_matrix_UB_21      -0.0710765000
_diffrn_orient_matrix_UB_22      -0.0282999000
_diffrn_orient_matrix_UB_23      0.0427041000
_diffrn_orient_matrix_UB_31      0.0330286000
_diffrn_orient_matrix_UB_32      -0.0429081000
_diffrn_orient_matrix_UB_33      0.1176353000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9105
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         4.528
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    28.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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    1.864
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         13.807
_refine_diff_density_min         -9.100
_refine_diff_density_rms         0.575
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.551
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.547
_refine_ls_R_factor_all          0.2134
_refine_ls_R_factor_gt           0.1632
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4235
_refine_ls_wR_factor_ref         0.4661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1833
_reflns_number_total             3145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04098a5.cif
_cod_data_source_block           czf10
_cod_database_code               1547651
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         'C H B I'
_reflns_odcompleteness_completeness 99.86
_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 O(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uiso(B1) = Uiso(B2)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C9(H9), C1(H1A), C3(H3), C10(H10), C12(H12)
4.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3A), O2(H2)
;
_shelx_res_checksum              3123
_shelx_fab_checksum              20946
_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 1.132
_oxdiff_exptl_absorpt_empirical_full_min 0.820