Hirshfeld surface analysis of two new phosphorothioic triamide structures
Alamdar, Amir Hossein; Pourayoubi, Mehrdad; Saneei, Anahid; Dušek, Michal; Kučeráková, Monika; Henriques, Margarida S.; Acta Crystallographica Section C 71 (2015) 824–833; doi:10.1107/S2053229615014527

data_2020099
_publ_section_title
;
 Hirshfeld surface analysis of two new phosphorothioic triamide structures
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              824
_journal_page_last               833
_journal_paper_doi               10.1107/S2053229615014527
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '2C24 H30 N3 P S, C2 H3 N'
_chemical_formula_moiety         'C24 H30 N3 P S, 0.5(C2 H3 N)'
_chemical_formula_sum            'C25 H31.5 N3.5 P S'
_chemical_formula_weight         444.1
_chemical_name_common
'<i>N</i>-{Bis[(3,4-dimethylphenyl)amino](sulfanylidene)-\l^5^-phosphanyl}-3,4-dimethylaniline acetonitrile hemisolvate'
_chemical_name_systematic
;
<i>N</i>,<i>N</i>',<i>N</i>''-Tris(3,4-dimethylphenyl)phosphorothioic
triamide acetonitrile hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.849(3)
_cell_angle_beta                 98.378(3)
_cell_angle_gamma                94.991(3)
_cell_formula_units_Z            4
_cell_length_a                   11.8547(5)
_cell_length_b                   13.5312(4)
_cell_length_c                   15.3394(6)
_cell_measurement_reflns_used    6051
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      66.95
_cell_measurement_theta_min      3.26
_cell_volume                     2422.56(16)
_computing_cell_refinement
;
(CrysAlis PRO; Agilent, 2014)
;
_computing_data_collection
;
(CrysAlis PRO; Agilent, 2014)
;
_computing_data_reduction
;
(CrysAlis PRO; Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 5.1873
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15711
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        66.41
_diffrn_reflns_theta_max         67.14
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.2176
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.1865
_exptl_crystal_size_mid          0.1654
_exptl_crystal_size_min          0.1132
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.45
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    234
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8394
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.0120
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                6369
_reflns_number_total             8394
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fa3370sup1.cif
_cod_data_source_block           I
_cod_database_code               2020099
_cod_database_fobs_code          2020099