The Effect of Electron Donation and Intermolecular Interactions on Ultralong Phosphorescence Lifetime of 4-Carnoyl Phenylboronic Acids.
Chen, Xue; Liu, Zheng-Fei; Jin, Wei Jun; The journal of physical chemistry. A  (2020) –; doi:10.1021/acs.jpca.9b11943

data_1557664
_publ_section_title
;
 The Effect of Electron Donation and Intermolecular Interactions on
 Ultralong Phosphorescence Lifetime of 4-Carnoyl Phenylboronic Acids.
;
_journal_name_full               'The journal of physical chemistry. A'
_journal_paper_doi               10.1021/acs.jpca.9b11943
_journal_year                    2020
_chemical_formula_moiety         'C7 H7 B O3'
_chemical_formula_sum            'C7 H7 B O3'
_chemical_formula_weight         149.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-10-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.286(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1663(5)
_cell_length_b                   9.8589(5)
_cell_length_c                   9.8650(6)
_cell_measurement_reflns_used    1050
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.3930
_cell_measurement_theta_min      6.3690
_cell_volume                     685.78(7)
_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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_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    -64.00  33.00   1.00    5.07    --  -41.49  37.00-120.00   97
  2  \w    -88.00  -7.00   1.00    5.07    --  -41.49 125.00 -60.00   81
  3  \w   -115.00 -25.00   1.00    5.07    --  -41.49 -57.00  90.00   90
  4  \w      2.00  30.00   1.00    5.07    --   41.49 -99.00 -60.00   28
  5  \w     53.00  94.00   1.00   20.25    --  104.69  15.00-180.00   41
  6  \w     43.00  69.00   1.00   20.25    --  104.69 -30.00  30.00   26
  7  \w    101.00 163.00   1.00   20.25    --  104.69 125.00 150.00   62
  8  \w     54.00  80.00   1.00   20.25    --  104.69-125.00  30.00   26
  9  \w     89.00 130.00   1.00   20.25    --  104.69 -30.00  30.00   41
 10  \w    105.00 177.00   1.00   20.25    --  104.69 125.00   0.00   72
 11  \w     81.00 178.00   1.00   20.25    --  104.69  45.00-150.00   97
 12  \w    128.00 154.00   1.00   20.25    --  104.69  15.00-180.00   26
 13  \w     74.00 106.00   1.00   20.25    --  104.69 -94.00  30.00   32
 14  \w     59.00 116.00   1.00   20.25    --  104.69-125.00 -30.00   57
 15  \w     31.00 125.00   1.00   20.25    --  104.69 -77.00  90.00   94
 16  \w     29.00 133.00   1.00   20.25    --  104.69 -30.00-150.00  104
;
_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      -0.1000167000
_diffrn_orient_matrix_UB_12      -0.0287660000
_diffrn_orient_matrix_UB_13      -0.1488741000
_diffrn_orient_matrix_UB_21      0.1917793000
_diffrn_orient_matrix_UB_22      0.0095500000
_diffrn_orient_matrix_UB_23      -0.0493122000
_diffrn_orient_matrix_UB_31      0.0308305000
_diffrn_orient_matrix_UB_32      -0.1532139000
_diffrn_orient_matrix_UB_33      0.0249731000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1970
_diffrn_reflns_point_group_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.520
_diffrn_reflns_theta_min         6.399
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54386
_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 white'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 409 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1161
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0563
_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^)+(0.1103P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.790
_reflns_Friedel_fraction_max     0.758
_reflns_number_gt                1081
_reflns_number_total             1161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp9b11943_si_001.cif
_cod_data_source_block           20190512d
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               1557664
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1B1O1
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.947
_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 O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C1(H1a), C7(H7), C6(H6)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_shelx_res_checksum              2299
_shelx_hkl_checksum              53529
_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 2.089
_oxdiff_exptl_absorpt_empirical_full_min 0.284