Janus head type lone pair–π–lone pair and S⋯F⋯S interactions in retaining hexafluorobenzene
Mehrotra, Sonam; Angamuthu, Raja; CrystEngComm 18 (2016) 4438–; doi:10.1039/C6CE00496B

data_7225130
_publ_section_title
;
 Janus head type lone pair--\p--lone pair and S&#x22EF;F&#x22EF;S
 interactions in retaining hexafluorobenzene
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4438
_journal_paper_doi               10.1039/C6CE00496B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C24 H18 N6 O6 S3'
_chemical_formula_sum            'C24 H18 N6 O6 S3'
_chemical_formula_weight         582.62
_chemical_name_systematic
2,4,6-tris((2-methyl-5-nitrophenyl)thio)-1,3,5-triazine
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-28 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'Sir92 (Altomare et al. 1993)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18042
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.449
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0487P)^2^+0.7155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2867
_reflns_number_total             4706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00496b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7225126--7225134.cif.'
_cod_original_cell_volume        2599.9(10)
_cod_database_code               7225130
_shelx_shelxl_version_number     2014/7
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