Short contacts of the sulphur atoms of a 1,2,3,5-dithiadiazolyl dimer with triphenylstibine: first co-crystal with an aromatic compound
Boeré, René T.; CrystEngComm 18 (2016) 2748–; doi:10.1039/C6CE00351F

data_7224632
_publ_section_title
;
 Short contacts of the sulphur atoms of a 1,2,3,5-dithiadiazolyl dimer
 with triphenylstibine: first co-crystal with an aromatic compound
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2748
_journal_paper_doi               10.1039/C6CE00351F
_journal_volume                  18
_journal_year                    2016
_chemical_compound_source        No.
_chemical_formula_moiety         'C8 H4 F3 N2 S2'
_chemical_formula_sum            'C8 H4 F3 N2 S2'
_chemical_formula_weight         249.25
_chemical_melting_point          416
_chemical_name_common            pCF3DTDA
_chemical_name_systematic
;
 4-(4-trifluormethylphenyl)-1,2,3,5-dithiadiazolyl
;
_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_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-2014/6
_audit_update_record
;
2016-02-26 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                91.5790(10)
_cell_angle_beta                 97.3290(10)
_cell_angle_gamma                102.7550(10)
_cell_formula_units_Z            16
_cell_length_a                   9.4916(9)
_cell_length_b                   18.1887(17)
_cell_length_c                   22.275(2)
_cell_measurement_reflns_used    6940
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.52
_cell_volume                     3713.8(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
 Bruker ApexII CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.1217
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39140
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.220
_diffrn_reflns_theta_min         1.847
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker D8'
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2004)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       needle
_exptl_crystal_F_000             2000
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         14828
_refine_ls_number_restraints     1034
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0388P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7671
_reflns_number_total             14828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00351f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7224632--7224633.cif.'
_cod_database_code               7224632
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.977
_shelxl_version_number           2014/6
_shelx_res_checksum              1954