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_7224633
_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_formula_moiety         '2(C8 H4 F3 N2 S2), C18 H15 Sb'
_chemical_formula_sum            'C34 H23 F6 N4 S4 Sb'
_chemical_formula_weight         851.55
_chemical_name_common
;
 4-(4-Trifluoromethylphenyl)-1,2,3,5-dithiadiazolyl triphenylstibine 2:1
;
_chemical_name_systematic
'2,7-bis[4-(trifluoromethyl)phenyl]-4/l4,5/l4,9/l4,10/l4-tetrathieto[1,2-a:3,4-a']bis[1,2,3,5]dithiadiazole triphenylstibine'
_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     itterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-02-07 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                73.3640(10)
_cell_angle_beta                 73.2470(10)
_cell_angle_gamma                82.5790(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4543(10)
_cell_length_b                   11.7399(10)
_cell_length_c                   13.9480(12)
_cell_measurement_reflns_used    14025
_cell_measurement_temperature    263(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.76
_cell_volume                     1718.6(3)
_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    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      263(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.914
_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  0.0195
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            19773
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         28.578
_diffrn_reflns_theta_min         1.813
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker D8'
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.90000
_exptl_absorpt_correction_T_min  0.71700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Bruker, 2008)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8041
_refine_ls_number_restraints     594
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.8007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6733
_reflns_number_total             8041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00351f2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

 Adding full bibliography for 7224632--7224633.cif.
;
_cod_database_code               7224633
_shelx_estimated_absorpt_t_min   0.682
_shelx_estimated_absorpt_t_max   0.746
_shelxl_version_number           2014/6
_shelx_res_checksum              62649