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_7241150
_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 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             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                 113.325(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4558(2)
_cell_length_b                   12.11252(15)
_cell_length_c                   12.7411(2)
_cell_measurement_reflns_used    6751
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.8200
_cell_measurement_theta_min      5.2280
_cell_volume                     1765.16(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   -116.00 -91.00   1.00    4.23    --  -41.12 -37.00-120.00   25
  2  \w    -80.00 -17.00   1.00    4.23    --  -41.12 -37.00-120.00   63
  3  \w   -121.00  -4.00   1.00    4.23    --  -41.12 -19.00 120.00  117
  4  \w      7.00  66.00   1.00    4.23    --   41.12 -57.00 120.00   59
  5  \w     23.00  96.00   1.00    4.23    --   41.12-125.00  30.00   73
  6  \w    -23.00  33.00   1.00    4.23    --   41.12 -37.00  30.00   56
  7  \w     35.00 104.00   1.00   16.93    --  105.32 -94.00 120.00   69
  8  \w     80.00 166.00   1.00   16.93    --  105.32  45.00  30.00   86
  9  \w     83.00 128.00   1.00   16.93    --  105.32  61.00-120.00   45
 10  \w     36.00  61.00   1.00   16.93    --  105.32 -94.00-120.00   25
 11  \w     90.00 158.00   1.00   16.93    --  105.32 -15.00 -30.00   68
 12  \w     45.00 138.00   1.00   16.93    --  105.32 -77.00 -60.00   93
 13  \w     73.00 104.00   1.00   16.93    --  105.32-125.00-120.00   31
 14  \w     73.00 176.00   1.00   16.93    --  105.32  77.00  60.00  103
 15  \w    100.00 175.00   1.00   16.93    --  105.32  77.00-150.00   75
 16  \w     40.00 128.00   1.00   16.93    --  105.32 -45.00  90.00   88
 17  \w     41.00 117.00   1.00   16.93    --  105.32-125.00 -60.00   76
 18  \w     83.00 108.00   1.00   16.93    --  105.32-115.00  68.00   25
;
_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      0.1114896000
_diffrn_orient_matrix_UB_12      0.0486643000
_diffrn_orient_matrix_UB_13      0.0930046000
_diffrn_orient_matrix_UB_21      0.0558843000
_diffrn_orient_matrix_UB_22      -0.1157765000
_diffrn_orient_matrix_UB_23      0.0228465000
_diffrn_orient_matrix_UB_31      0.0510438000
_diffrn_orient_matrix_UB_32      0.0207628000
_diffrn_orient_matrix_UB_33      -0.0902211000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11621
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         3.865
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63638
_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    1.160
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.096
_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         3144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1355P)^2^+0.6493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2187
_refine_ls_wR_factor_ref         0.2267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2781
_reflns_number_total             3144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp02881a2.cif
_cod_data_source_block           danfumed
_cod_depositor_comments
'Adding full bibliography for 7241148--7241151.cif.'
_cod_original_cell_volume        1765.17(5)
_cod_database_code               7241150
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C19 O3 B H21'
_shelx_estimated_absorpt_t_max   0.841
_shelx_estimated_absorpt_t_min   0.792
_reflns_odcompleteness_completeness 100.00
_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:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C14(H14), C15(H15), C16(H16),
 C18(H18)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), 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 2.114
_oxdiff_exptl_absorpt_empirical_full_min 0.656