Room-Temperature Phosphorescence of Nicotinic Acid and Isonicotinic Acid: Efficient Intermolecular Hydrogen-Bond Interaction in Molecular Array.
Chen, Yi; Xie, Yujun; Li, Zhen; The journal of physical chemistry letters 13 (2022) 1652–1659; doi:10.1021/acs.jpclett.2c00118

data_8000567
_publ_section_title
;
 Room-Temperature Phosphorescence of Nicotinic Acid and Isonicotinic Acid:
 Efficient Intermolecular Hydrogen-Bond Interaction in Molecular Array.
;
_journal_issue                   7
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              1652
_journal_page_last               1659
_journal_paper_doi               10.1021/acs.jpclett.2c00118
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C6 H5 N O2'
_chemical_formula_sum            'C6 H5 N O2'
_chemical_formula_weight         123.112
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-10-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                103.707(10)
_cell_angle_beta                 114.869(11)
_cell_angle_gamma                106.137(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3923(7)
_cell_length_b                   7.2424(9)
_cell_length_c                   7.4683(8)
_cell_measurement_reflns_used    1075
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.9420
_cell_measurement_theta_min      6.9450
_cell_volume                     275.38(8)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9753
_diffrn_measured_fraction_theta_max 0.9754
_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    -88.00  -4.00   1.00    1.00    --  -41.12 125.00   0.00   84
  2  \w   -108.00 -76.00   1.00    1.00    --  -41.12 -37.00 -90.00   32
  3  \w    -75.00 -17.00   1.00    1.00    --  -41.12 -37.00 -90.00   58
  4  \w     17.00  54.00   1.00    1.00    --   41.12 -57.00 150.00   37
  5  \w    -27.00  15.00   1.00    1.00    --   41.12 -57.00 150.00   42
  6  \w     18.00  53.00   1.00    1.00    --   41.12  37.00 -60.00   35
  7  \w    106.00 178.00   1.00    1.00    --  105.32  61.00   0.00   72
  8  \w     96.00 168.00   1.00    1.00    --  105.32 125.00-180.00   72
  9  \w     48.00 131.00   1.00    1.00    --  105.32 -61.00-120.00   83
 10  \w     52.00 110.00   1.00    1.00    --  105.32-125.00  60.00   58
 11  \w     77.00 168.00   1.00    1.00    --  105.32  77.00-120.00   91
 12  \w     83.00 163.00   1.00    1.00    --  105.32  30.00 -30.00   80
 13  \w     64.00 109.00   1.00    1.00    --  105.32 -94.00-150.00   45
 14  \w    127.00 152.00   1.00    1.00    --  105.32 125.00-150.00   25
 15  \w     23.00  63.00   1.00    1.00    --  105.32 -94.00-150.00   40
 16  \w     35.00 111.00   1.00    1.00    --  105.32-125.00-180.00   76
;
_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      0.0905934000
_diffrn_orient_matrix_UB_12      -0.1079097000
_diffrn_orient_matrix_UB_13      0.1532040000
_diffrn_orient_matrix_UB_21      -0.1281574000
_diffrn_orient_matrix_UB_22      -0.2102013000
_diffrn_orient_matrix_UB_23      -0.1959943000
_diffrn_orient_matrix_UB_31      0.2485780000
_diffrn_orient_matrix_UB_32      0.0537168000
_diffrn_orient_matrix_UB_33      -0.0035264000
_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  0.0135
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.9753
_diffrn_reflns_Laue_measured_fraction_max 0.9754
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1470
_diffrn_reflns_point_group_measured_fraction_full 0.9753
_diffrn_reflns_point_group_measured_fraction_max 0.9754
_diffrn_reflns_theta_full        66.9339
_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         6.96
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35325
_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_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             128.482
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.2680
_refine_diff_density_min         -0.2998
_refine_diff_density_rms         0.0803
_refine_ls_d_res_high            0.8379
_refine_ls_d_res_low             6.3579
_refine_ls_goodness_of_fit_ref   1.0905
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     102
_refine_ls_number_reflns         950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0905
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0521
_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^)+(0.1531P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1890
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -7
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                859
_reflns_number_total             950
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jz2c00118_si_003.cif
_cod_data_source_block           p-SA
_cod_database_code               8000567
_chemical_oxdiff_formula         C6H5NO2
_reflns_odcompleteness_completeness 97.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_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 1.687
_oxdiff_exptl_absorpt_empirical_full_min 0.427