Tris(S,S-dioxide)-trithiasumanene: strong fluorescence and cocrystal with 1,2,6,7,10,11-hexabutoxytriphenylene.
Hou, Xueqing; Zhu, Yongtao; Qin, Yunke; Chen, Lichuan; Li, Xuexiang; Zhang, Hao-Li; Xu, Wei; Zhu, Daoben; Shao, Xiangfeng; Chemical communications (Cambridge, England) 53 (2017) 1546–1549; doi:10.1039/c6cc09531c

data_7119319
_publ_section_title
;
 Tris(S,S-dioxide)-trithiasumanene: strong fluorescence and cocrystal with
 1,2,6,7,10,11-hexabutoxytriphenylene.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1546
_journal_page_last               1549
_journal_paper_doi               10.1039/c6cc09531c
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C84 H114 O18 S3'
_chemical_formula_sum            'C84 H114 O18 S3'
_chemical_formula_weight         1507.93
_chemical_melting_point          329.0(10)
_chemical_name_common            'cocrystal 3(HBT)'
_chemical_name_systematic
'[tris(S,S-dioxides)-trithiasumanene)](1,2,6,7,11,12-hexabutoxytriphenylene)'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-11 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.91(3)
_cell_angle_beta                 98.81(3)
_cell_angle_gamma                96.16(3)
_cell_formula_units_Z            1
_cell_length_a                   10.542(2)
_cell_length_b                   12.791(3)
_cell_length_c                   15.052(3)
_cell_measurement_reflns_used    6954
_cell_measurement_temperature    77(1)
_cell_measurement_theta_max      36.01
_cell_measurement_theta_min      3.08
_cell_volume                     1969.5(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      77(1)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  '3W1A station in IHEP,Beijing, China'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.95382
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6954
_diffrn_reflns_theta_full        36.01
_diffrn_reflns_theta_max         36.01
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.9967
_exptl_absorpt_correction_T_min  0.9375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tiny needle'
_exptl_crystal_F_000             810
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Slow evpaporation of the solution'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.33(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         6954
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1668P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                6913
_reflns_number_total             6954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc09531c2.cif
_cod_data_source_block           cocrystal
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '328-330' was changed to '329.0(10)'
- the average value was taken and precision was estimated.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7119319.cif.
;
_cod_original_cell_volume        1969.4(7)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7119319