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_7241151
_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         308.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-04-17
_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                 101.4281(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.73519(9)
_cell_length_b                   9.35255(9)
_cell_length_c                   21.1327(2)
_cell_measurement_reflns_used    9434
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.1010
_cell_measurement_theta_min      4.2450
_cell_volume                     1692.23(3)
_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   -117.00 -14.00   1.00    1.52    --  -41.12 -77.00  60.00  103
  2  \w    -44.00  31.00   1.00    1.52    --  -41.12  37.00   0.00   75
  3  \w     23.00  66.00   1.00    1.52    --   41.12  37.00 150.00   43
  4  \w     10.00  56.00   1.00    1.52    --   41.12  77.00-180.00   46
  5  \w    -31.00  43.00   1.00    1.52    --   41.12 -37.00  60.00   74
  6  \w     29.00  72.00   1.00    1.52    --   41.12  57.00-180.00   43
  7  \w     26.00  87.00   1.00    1.52    --   41.12-125.00  90.00   61
  8  \w     77.00 102.00   1.00    6.07    --  105.32  61.00  90.00   25
  9  \w     76.00 122.00   1.00    6.07    --  105.32  61.00 150.00   46
 10  \w    124.00 150.00   1.00    6.07    --  105.32  61.00-180.00   26
 11  \w     79.00 106.00   1.00    6.07    --  105.32  45.00 150.00   27
 12  \w     79.00 111.00   1.00    6.07    --  105.32  45.00-180.00   32
 13  \w     81.00 107.00   1.00    6.07    --  105.32  45.00 120.00   26
 14  \w     76.00 102.00   1.00    6.07    --  105.32  61.00 120.00   26
 15  \w    112.00 177.00   1.00    6.07    --  105.32  77.00  90.00   65
 16  \w     73.00 100.00   1.00    6.07    --  105.32  77.00  90.00   27
 17  \w     76.00 103.00   1.00    6.07    --  105.32  61.00-180.00   27
 18  \w     73.00  99.00   1.00    6.07    --  105.32  77.00 150.00   26
 19  \w     99.00 124.00   1.00    6.07    --  105.32 125.00 -90.00   25
 20  \w    140.00 177.00   1.00    6.07    --  105.32 125.00 -90.00   37
 21  \w     73.00 103.00   1.00    6.07    --  105.32  77.00  60.00   30
 22  \w    108.00 173.00   1.00    6.07    --  105.32  77.00  60.00   65
 23  \w     74.00  99.00   1.00    6.07    --  105.32  77.00 120.00   25
 24  \w     73.00  99.00   1.00    6.07    --  105.32  77.00-180.00   26
 25  \w     77.00 103.00   1.00    6.07    --  105.32  30.00-150.00   26
 26  \w     81.00 165.00   1.00    6.07    --  105.32  45.00-150.00   84
 27  \w    126.00 151.00   1.00    6.07    --  105.32  61.00 120.00   25
 28  \w     95.00 168.00   1.00    6.07    --  105.32 125.00-150.00   73
 29  \w     82.00 109.00   1.00    6.07    --  105.32  45.00  90.00   27
 30  \w     23.00  85.00   1.00    6.07    --  105.32 -94.00  60.00   62
 31  \w     67.00 117.00   1.00    6.07    --  105.32-125.00 -30.00   50
 32  \w     96.00 172.00   1.00    6.07    --  105.32 125.00 120.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0218942000
_diffrn_orient_matrix_UB_12      -0.0457368000
_diffrn_orient_matrix_UB_13      -0.0676737000
_diffrn_orient_matrix_UB_21      -0.1713241000
_diffrn_orient_matrix_UB_22      0.0394014000
_diffrn_orient_matrix_UB_23      -0.0279592000
_diffrn_orient_matrix_UB_31      0.0505502000
_diffrn_orient_matrix_UB_32      0.1532329000
_diffrn_orient_matrix_UB_33      -0.0130183000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0180
_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       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13713
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.068
_diffrn_reflns_theta_max         67.067
_diffrn_reflns_theta_min         4.269
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97162
_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    1.251
_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         0.157
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0610P)^2^+0.3112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2850
_reflns_number_total             3035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp02881a2.cif
_cod_data_source_block           2wei-pengsuanzhi
_cod_depositor_comments
'Adding full bibliography for 7241148--7241151.cif.'
_cod_database_code               7241151
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C19 H21 O3 B'
_shelx_estimated_absorpt_t_max   0.839
_shelx_estimated_absorpt_t_min   0.790
_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:
 C11(H11), C14(H14), C19(H19), C12(H12), C21(H21), C23(H23), C20(H20),
 C22(H22), C13(H13)
2.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C5(H5a,H5b,H5c), C1(H1a,H1b,H1c), C3(H3a,H3b,H3c)
;
_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 1.118
_oxdiff_exptl_absorpt_empirical_full_min 0.896