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_7241148
_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     iterative
_audit_creation_date             2020-05-22
_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                 92.688(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3536(2)
_cell_length_b                   11.4414(4)
_cell_length_c                   23.5584(9)
_cell_measurement_reflns_used    2557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.1270
_cell_measurement_theta_min      5.4030
_cell_volume                     1710.67(10)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_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 0.925
_diffrn_measured_fraction_theta_max 0.935
_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   -101.00 -19.00   1.00    1.34    --  -40.87 -57.00 120.00   82
  2  \w   -106.00 -62.00   1.00    1.34    --  -40.87-148.00 164.00   44
  3  \w      2.00  59.00   1.00    1.34    --   40.87 -57.00 -60.00   57
  4  \w     82.00 116.00   1.00    5.35    --  105.32-125.00-120.00   34
  5  \w     32.00 104.00   1.00    5.35    --  105.32-125.00  60.00   72
  6  \w    136.00 168.00   1.00    5.35    --  105.32 125.00 -60.00   32
  7  \w     63.00 128.00   1.00    5.35    --  105.32 -30.00  60.00   65
  8  \w     96.00 174.00   1.00    5.35    --  105.32 125.00-120.00   78
  9  \w    149.00 174.00   1.00    5.35    --  105.32 125.00  30.00   25
 10  \w     79.00 158.00   1.00    5.35    --  105.32  45.00 -60.00   79
;
_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      0.0309053000
_diffrn_orient_matrix_UB_12      -0.1328544000
_diffrn_orient_matrix_UB_13      0.0072112000
_diffrn_orient_matrix_UB_21      -0.0754645000
_diffrn_orient_matrix_UB_22      -0.0188054000
_diffrn_orient_matrix_UB_23      -0.0624394000
_diffrn_orient_matrix_UB_31      0.2284965000
_diffrn_orient_matrix_UB_32      0.0118161000
_diffrn_orient_matrix_UB_33      -0.0183385000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5525
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         3.757
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73554
_exptl_absorpt_correction_type   none
_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    1.197
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2875
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0742
_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^)+(0.1069P)^2^+1.0856P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2459
_reflns_number_total             2875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp02881a2.cif
_cod_data_source_block           jianweipengsuanzhi
_cod_depositor_comments
'Adding full bibliography for 7241148--7241151.cif.'
_cod_database_code               7241148
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C19 H21 B O3'
_shelx_estimated_absorpt_t_max   0.869
_shelx_estimated_absorpt_t_min   0.830
_reflns_odcompleteness_completeness 93.14
_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. Rigid bond restraints
 C19, C22
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C16, C23
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C17(H17),
 C18(H18)
3.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C)
;
_shelx_res_checksum              48901
_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 2.057
_oxdiff_exptl_absorpt_empirical_full_min 0.621