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_2020100
_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          'C21 H24 N3 P S, C6 H14 N +, Cl -'
_chemical_formula_moiety         'C21 H24 N3 P S, C6 H14 N +, Cl -'
_chemical_formula_sum            'C27 H38 Cl N4 P S'
_chemical_formula_weight         517.1
_chemical_name_common
'<i>N</i>-{Bis[(3,4-dimethylphenyl)amino](sulfanylidene)-\l^5^-phosphanyl}-3,4-dimethylaniline--3-methylpiperidinium chloride (1/1)'
_chemical_name_systematic
'<i>N</i>,<i>N</i>',<i>N</i>''-Tris(4-methylphenyl)phosphorothioic triamide--3-methylpiperidinium chloride (1/1)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.2930(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2245(2)
_cell_length_b                   14.2802(3)
_cell_length_c                   14.8887(3)
_cell_measurement_reflns_used    25037
_cell_measurement_temperature    119.97(10)
_cell_measurement_theta_max      67.12
_cell_measurement_theta_min      3.71
_cell_volume                     2854.48(10)
_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      119.97
_diffrn_detector_area_resol_mean 10.3745
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle 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  0.0322
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48608
_diffrn_reflns_reduction_process 1
_diffrn_reflns_theta_full        67.13
_diffrn_reflns_theta_max         67.13
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    2.555
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.2033
_exptl_crystal_description       'polygon crystal'
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.76
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    171
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5073
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.0178
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                4567
_reflns_number_total             5073
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fa3370sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C27 H38 Cl1 N4 P1 S1'
_cod_database_code               2020100
_cod_database_fobs_code          2020100