Elucidation of distinct fluorescence and room-temperature phosphorescence of organic polymorphs from benzophenone-borate derivatives.
Che, Weilong; Gong, Yanbin; Tu, Liangjing; Han, Mengmeng; Li, Xiaoning; Xie, Yujun; Li, Zhen; Physical chemistry chemical physics : PCCP 22 (2020) 21445–21452; doi:10.1039/d0cp02881a

data_7241149
_publ_section_title
;
 Elucidation of distinct fluorescence and room-temperature phosphorescence
 of organic polymorphs from benzophenone-borate derivatives.
;
_journal_issue                   37
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              21445
_journal_page_last               21452
_journal_paper_doi               10.1039/d0cp02881a
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C19 H21 B O3'
_chemical_formula_sum            'C19 H21 B O3'
_chemical_formula_weight         308.17
_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     direct
_audit_creation_date             2019-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-22 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8497(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.27903(10)
_cell_length_b                   10.62604(17)
_cell_length_c                   25.7596(4)
_cell_measurement_reflns_used    6717
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7710
_cell_measurement_theta_min      4.4840
_cell_volume                     1717.82(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -90.00 -12.00   1.00    5.07    --  -41.12 125.00  90.00   78
  2  \w   -110.00 -29.00   1.00    5.07    --  -41.12 -37.00 -90.00   81
  3  \w    -97.00 -71.00   1.00    5.07    --  -41.12-150.00 -31.00   26
  4  \w   -117.00  -9.00   1.00    5.07    --  -41.12 -77.00  30.00  108
  5  \w     -2.00  51.00   1.00    5.07    --   41.12 -37.00-180.00   53
  6  \w     79.00 105.00   1.00   20.29    --  105.32 150.00  13.00   26
  7  \w     76.00 106.00   1.00   20.29    --  105.32-125.00  90.00   30
  8  \w     43.00  86.00   1.00   20.29    --  105.32 -61.00 150.00   43
  9  \w     62.00 116.00   1.00   20.29    --  105.32-125.00-180.00   54
 10  \w    112.00 154.00   1.00   20.29    --  105.32  45.00-120.00   42
 11  \w     36.00  72.00   1.00   20.29    --  105.32-125.00  90.00   36
 12  \w     24.00 109.00   1.00   20.29    --  105.32 -94.00 -60.00   85
 13  \w     92.00 130.00   1.00   20.29    --  105.32 -45.00 120.00   38
 14  \w    129.00 170.00   1.00   20.29    --  105.32 150.00  13.00   41
 15  \w     46.00  72.00   1.00   20.29    --  105.32 -45.00 120.00   26
 16  \w     29.00 178.00   1.00   20.29    --  105.32   0.00-150.00  149
 17  \w     34.00 129.00   1.00   20.29    --  105.32 -45.00  30.00   95
 18  \w     33.00 116.00   1.00   20.29    --  105.32 -45.00 -90.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0120955000
_diffrn_orient_matrix_UB_12      -0.0241331000
_diffrn_orient_matrix_UB_13      -0.0588096000
_diffrn_orient_matrix_UB_21      -0.0249897000
_diffrn_orient_matrix_UB_22      -0.1423274000
_diffrn_orient_matrix_UB_23      0.0094183000
_diffrn_orient_matrix_UB_31      -0.2438699000
_diffrn_orient_matrix_UB_32      0.0134099000
_diffrn_orient_matrix_UB_33      -0.0058447000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10687
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.057
_diffrn_reflns_theta_max         67.057
_diffrn_reflns_theta_min         3.433
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0506
_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=1/[\s^2^(Fo^2^)+(0.0752P)^2^+0.3749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2790
_reflns_number_total             3081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp02881a2.cif
_cod_data_source_block           danpelight
_cod_depositor_comments
'Adding full bibliography for 7241148--7241151.cif.'
_cod_original_cell_volume        1717.81(5)
_cod_database_code               7241149
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C19 H21 O3 B'
_shelx_estimated_absorpt_t_max   0.842
_shelx_estimated_absorpt_t_min   0.793
_reflns_odcompleteness_completeness 99.97
_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:
 C3(H3), C6(H6), C7(H7), C8(H8), C13(H13), C15(H15), C16(H16), C18(H18),
 C20(H20)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,
 H1AB,H1AC)
;
_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 1.257
_oxdiff_exptl_absorpt_empirical_full_min 0.785