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_1557662
_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         'C9 H12 B N O3'
_chemical_formula_sum            'C9 H12 B N O3'
_chemical_formula_weight         193.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_audit_creation_date             2019-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.5309(4)
_cell_length_b                   7.6740(3)
_cell_length_c                   21.8978(14)
_cell_measurement_reflns_used    2707
_cell_measurement_temperature    100.2(10)
_cell_measurement_theta_max      71.5740
_cell_measurement_theta_min      4.0290
_cell_volume                     1937.70(16)
_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  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.2(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9786
_diffrn_measured_fraction_theta_max 0.9786
_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   -113.00 -16.00   1.00    2.91    --  -39.74 -37.00-150.00   97
  2  \w   -113.00 -86.00   1.00    2.91    --  -39.74 -37.00 120.00   27
  3  \w   -129.00 -65.00   1.00    2.91    --  -39.74-178.00-120.00   64
  4  \w     31.00  66.00   1.00    2.91    --   39.74 -99.00-180.00   35
  5  \w     30.00  70.00   1.00   11.63    --  104.69 -77.00  60.00   40
  6  \w    110.00 167.00   1.00   11.63    --  104.69 108.00 156.00   57
  7  \w     29.00 109.00   1.00   11.63    --  104.69 -30.00 150.00   80
  8  \w     71.00 105.00   1.00   11.63    --  104.69-108.00  58.00   34
  9  \w     39.00 129.00   1.00   11.63    --  104.69 -45.00  60.00   90
 10  \w     71.00 135.00   1.00   11.63    --  104.69 -77.00  60.00   64
 11  \w     32.00 131.00   1.00   11.63    --  104.69 -45.00-120.00   99
;
_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      -0.0971776000
_diffrn_orient_matrix_UB_12      0.1251403000
_diffrn_orient_matrix_UB_13      0.0201917000
_diffrn_orient_matrix_UB_21      -0.0495136000
_diffrn_orient_matrix_UB_22      -0.0006514000
_diffrn_orient_matrix_UB_23      -0.0653863000
_diffrn_orient_matrix_UB_31      -0.0772794000
_diffrn_orient_matrix_UB_32      -0.1568083000
_diffrn_orient_matrix_UB_33      0.0163652000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7124
_diffrn_reflns_theta_full        72.4560
_diffrn_reflns_theta_max         72.46
_diffrn_reflns_theta_min         4.04
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42756
_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_density_diffrn    1.3231
_exptl_crystal_description       plate
_exptl_crystal_F_000             818.8485
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.4370
_refine_diff_density_min         -0.4422
_refine_diff_density_rms         0.1105
_refine_ls_d_res_high            0.8085
_refine_ls_d_res_low             10.9489
_refine_ls_goodness_of_fit_ref   1.0643
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0643
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1572P)^2^+0.2350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2302
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                1526
_reflns_number_total             1878
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jp9b11943_si_003.cif
_cod_data_source_block           20190515b
_cod_database_code               1557662
_chemical_oxdiff_formula         C1H1N1O1B1
_reflns_odcompleteness_completeness 99.45
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C1(H1a,H1b,H1c)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 3.979
_oxdiff_exptl_absorpt_empirical_full_min 0.334