Phase- and Halogen-Dependent Room-Temperature Phosphorescence Properties of Biphenylnitrile Derivatives
Xie, Ning; Yu, Hanbo; Wang, Jiaxuan; Li, Zhiqiang; Wei, Jinbei; Wang, Yue; The Journal of Physical Chemistry C 125 (2021) 27489–27496; doi:10.1021/acs.jpcc.1c09305

data_1565898
_publ_section_title
;
 Phase- and Halogen-Dependent Room-Temperature Phosphorescence Properties
 of Biphenylnitrile Derivatives
;
_journal_issue                   49
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              27489
_journal_page_last               27496
_journal_paper_doi               10.1021/acs.jpcc.1c09305
_journal_volume                  125
_journal_year                    2021
_chemical_formula_moiety         'C13 H8 Br N'
_chemical_formula_sum            'C13 H8 Br N'
_chemical_formula_weight         258.11
_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   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.149(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.4587(13)
_cell_length_b                   14.6067(16)
_cell_length_c                   15.293(2)
_cell_measurement_reflns_used    9000
_cell_measurement_temperature    159(2)
_cell_measurement_theta_max      27.456
_cell_measurement_theta_min      2.584
_cell_volume                     2091.6(5)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      159.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            95113
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.584
_exptl_absorpt_coefficient_mu    3.892
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4794
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0064P)^2^+5.2006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4469
_reflns_number_total             4794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c09305_si_003.cif
_cod_data_source_block           1_a
_cod_original_cell_volume        2091.5(5)
_cod_database_code               1565898
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.652
_shelx_estimated_absorpt_t_min   0.632
_olex2_refinement_description
;
1. Restrained distances
 C15-Br2A = C24-Br2
 1.91 with sigma of 0.01
 C15-C14 = C24-C14A
 1.49 with sigma of 0.01
 C14-N2 = C14A-N2A
 1.04 with sigma of 0.01
 C15-N2 = C24-N2A
 2.53 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(N2A)
Uanis(C14) = Uanis(C14A)
3. Others
 Sof(Br2A)=Sof(C14A)=Sof(N2A)=1-FVAR(1)
 Sof(Br2)=Sof(N2)=Sof(C14)=FVAR(1)
;
_shelx_res_checksum              58976
_shelx_hkl_checksum              27391
_olex2_submission_special_instructions 'No special instructions were received'