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#$Date: 2025-04-05 06:52:37 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299045 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/35/7063573.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063573
loop_
_publ_author_name
'Guo, Qiang'
'Huang, Zixuan'
'Liu, Jiaqi'
'Li, Xiaoyu'
'Zheng, Yanqiong'
'Gao, Xiuying'
'Liu, Hui'
'Li, Jie'
_publ_section_title
;
 Positional effects of fluorine substitution on room temperature
 phosphorescence in hexaphenylmelamine derivatives
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              674
_journal_page_last               678
_journal_paper_doi               10.1039/D4NJ04627G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C39 H29 F N6'
_chemical_formula_weight         600.68
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc278khl
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-19 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.5389(9)
_cell_length_b                   14.5389(9)
_cell_length_c                   25.5523(16)
_cell_measurement_reflns_used    2518
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.698
_cell_measurement_theta_min      3.895
_cell_volume                     4677.6(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5217
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.660
_diffrn_reflns_theta_min         4.931
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       Block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1011
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0462
_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/[σ²(Fo²)+(0.0738P)²+2.5495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                937
_reflns_number_total             1011
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj04627g2.cif
_cod_data_source_block           yjs-gq-183
_cod_depositor_comments
'Adding full bibliography for 7063573--7063575.cif.'
_cod_original_cell_volume        4677.6(6)
_cod_database_code               7063573
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.892
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6667 0.42216(11) 0.5833 0.0382(4) Uani 1 2 d S T P . .
C2 C 0.76297(10) 0.61635(10) 0.57626(5) 0.0412(4) Uani 1 1 d . . . . .
C3 C 0.82498(12) 0.63541(11) 0.53203(6) 0.0525(4) Uani 1 1 d . . . . .
H3 H 0.8048 0.5831 0.5065 0.063 Uiso 1 1 calc R U . . .
C4 C 0.91685(12) 0.73215(13) 0.52580(8) 0.0615(5) Uani 1 1 d . . . . .
H4 H 0.9589 0.7447 0.4963 0.074 Uiso 1 1 calc R U . . .
C5 C 0.94606(13) 0.80970(13) 0.56316(9) 0.0666(5) Uani 1 1 d D . . . .
H5 H 1.0084 0.8744 0.5591 0.080 Uiso 0.8333 1 calc R U P A 1
F1 F 1.0265(5) 0.9002(5) 0.5651(4) 0.111(3) Uani 0.1667 1 d D . P B 2
C6 C 0.88340(14) 0.79204(12) 0.60650(7) 0.0644(5) Uani 1 1 d . . . . .
H6 H 0.9027 0.8453 0.6314 0.077 Uiso 1 1 calc R U . . .
C7 C 0.79155(12) 0.69504(12) 0.61323(6) 0.0510(4) Uani 1 1 d . . . . .
H7 H 0.7493 0.6831 0.6426 0.061 Uiso 1 1 calc R U . . .
N1 N 0.57197(9) 0.3333 0.5833 0.0421(4) Uani 1 2 d S T P . .
N2 N 0.6667 0.51685(10) 0.5833 0.0434(4) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1CC01533H 2021
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N1 126.34(16) . 3_665 ?
N1 C1 N2 116.83(8) . . ?
N1 C1 N2 116.83(8) 3_665 . ?
C7 C2 C3 119.84(13) . . ?
C7 C2 N2 119.20(12) . . ?
C3 C2 N2 120.92(11) . . ?
C4 C3 C2 119.95(14) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.04(16) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
F1 C5 C4 129.4(5) . . ?
F1 C5 C6 110.4(5) . . ?
C4 C5 C6 120.20(15) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 120.13(16) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 119.82(15) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C1 N1 C1 113.66(16) . 2_655 ?
C1 N2 C2 121.34(7) . 18_655 ?
C1 N2 C2 121.34(7) . . ?
C2 N2 C2 117.32(13) 18_655 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3361(10) . ?
C1 N1 1.3361(10) 3_665 ?
C1 N2 1.377(2) . ?
C2 C7 1.378(2) . ?
C2 C3 1.385(2) . ?
C2 N2 1.4353(14) . ?
C3 C4 1.382(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(3) . ?
C4 H4 0.9300 . ?
C5 F1 1.250(6) . ?
C5 C6 1.374(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
N1 C1 1.3361(10) 2_655 ?
N2 C2 1.4353(14) 18_655 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 1.8(2) . . . . ?
N2 C2 C3 C4 179.38(13) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C3 C4 C5 F1 178.1(7) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
F1 C5 C6 C7 -177.9(6) . . . . ?
C4 C5 C6 C7 1.3(3) . . . . ?
C3 C2 C7 C6 -1.4(2) . . . . ?
N2 C2 C7 C6 -178.99(13) . . . . ?
C5 C6 C7 C2 -0.2(2) . . . . ?
N1 C1 N1 C1 0.000(0) 3_665 . . 2_655 ?
N2 C1 N1 C1 180.003(1) . . . 2_655 ?
N1 C1 N2 C2 8.47(6) . . . 18_655 ?
N1 C1 N2 C2 -171.53(6) 3_665 . . 18_655 ?
N1 C1 N2 C2 -171.53(6) . . . . ?
N1 C1 N2 C2 8.48(6) 3_665 . . . ?
C7 C2 N2 C1 -124.83(10) . . . . ?
C3 C2 N2 C1 57.59(14) . . . . ?
C7 C2 N2 C2 55.17(10) . . . 18_655 ?
C3 C2 N2 C2 -122.41(14) . . . 18_655 ?
