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_1557663
_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         'C8 H10 B N O3'
_chemical_formula_sum            'C8 H10 B N O3'
_chemical_formula_weight         179.00
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_creation_date             2020-02-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.767(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.98445(16)
_cell_length_b                   24.1243(7)
_cell_length_c                   7.0635(2)
_cell_measurement_reflns_used    2743
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      71.7020
_cell_measurement_theta_min      6.5770
_cell_volume                     839.44(4)
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9818
_diffrn_measured_fraction_theta_max 0.9818
_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    -86.00 -11.00   1.00    1.40    --  -41.49 125.00   0.00   75
  2  \w   -114.00 -60.00   1.00    1.40    --  -41.49 -37.00-150.00   54
  3  \w    -61.00  29.00   1.00    1.40    --  -41.49  57.00 -60.00   90
  4  \w     23.00 118.00   1.00    1.40    --   41.49  77.00 150.00   95
  5  \w     73.00 124.00   1.00    5.61    --  104.69 -61.00 -60.00   51
  6  \w     25.00  50.00   1.00    5.61    --  104.69 -94.00  90.00   25
  7  \w     86.00 134.00   1.00    5.61    --  104.69 -61.00  60.00   48
  8  \w     78.00 112.00   1.00    5.61    --  104.69-125.00  90.00   34
  9  \w     96.00 178.00   1.00    5.61    --  104.69 125.00 -30.00   82
 10  \w     53.00 118.00   1.00    5.61    --  104.69-125.00 -60.00   65
 11  \w     40.00 131.00   1.00    5.61    --  104.69 -45.00-120.00   91
 12  \w     76.00 146.00   1.00    5.61    --  104.69  30.00 150.00   70
 13  \w     35.00  80.00   1.00    5.61    --  104.69 -61.00  60.00   45
 14  \w     81.00 107.00   1.00    5.61    --  104.69 -94.00  90.00   26
 15  \w     37.00  71.00   1.00    5.61    --  104.69 -30.00-180.00   34
 16  \w     97.00 127.00   1.00    5.61    --  104.69 -30.00-180.00   30
 17  \w    150.00 178.00   1.00    5.61    --  104.69 125.00  90.00   28
 18  \w     77.00 178.00   1.00    5.61    --  104.69  30.00  60.00  101
;
_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      0.3080908000
_diffrn_orient_matrix_UB_12      0.0062694000
_diffrn_orient_matrix_UB_13      0.0636604000
_diffrn_orient_matrix_UB_21      -0.0489496000
_diffrn_orient_matrix_UB_22      0.0117092000
_diffrn_orient_matrix_UB_23      0.2064074000
_diffrn_orient_matrix_UB_31      0.0216160000
_diffrn_orient_matrix_UB_32      -0.0624703000
_diffrn_orient_matrix_UB_33      0.0450728000
_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  0.0354
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5239
_diffrn_reflns_theta_full        71.9548
_diffrn_reflns_theta_max         71.95
_diffrn_reflns_theta_min         3.66
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83616
_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    1.4161
_exptl_crystal_description       needle
_exptl_crystal_F_000             377.3510
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.3539
_refine_diff_density_min         -0.2941
_refine_diff_density_rms         0.0517
_refine_ls_d_res_high            0.8108
_refine_ls_d_res_low             12.0622
_refine_ls_goodness_of_fit_ref   1.0645
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0645
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0409P)^2^+0.3488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              5
_reflns_limit_h_min              -6
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                1453
_reflns_number_total             1620
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jp9b11943_si_005.cif
_cod_data_source_block           20190601a
_cod_database_code               1557663
_chemical_oxdiff_formula         C1H1N1O1B1
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(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:
 N1(H1a), C4(H4), C2(H2a), C1(H1b), C5(H5)
2.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), 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 2.332
_oxdiff_exptl_absorpt_empirical_full_min 0.668