A new phosphorothioic triamide structure: P(S)[NHCH~2~C~6~H~5~]~3~
Raissi Shabari, Akbar; Pourayoubi, Mehrdad; Marandi, Pari; Dušek, Michal; Eigner, Václav; Acta Crystallographica Section C 71 (2015) 338–343; doi:10.1107/S2053229615004453

data_2019919
_publ_section_title
;
 A new phosphorothioic triamide structure: P(S)[NHCH~2~C~6~H~5~]~3~
;
_journal_coeditor_code           FN3190
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              338
_journal_page_last               343
_journal_paper_doi               10.1107/S2053229615004453
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H24 N3 P S'
_chemical_formula_moiety         'C21 H24 N3 P S'
_chemical_formula_sum            'C21 H24 N3 P S'
_chemical_formula_weight         381.5
_chemical_name_systematic
;
<i>N</i>,<i>N</i>',<i>N</i>''-Tribenzylphosphorothioic triamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.946(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1669(10)
_cell_length_b                   4.9965(2)
_cell_length_c                   21.2416(11)
_cell_measurement_reflns_used    4793
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      66.94
_cell_measurement_theta_min      4.24
_cell_volume                     1990.20(17)
_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
;
JANA2006 (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 5.1892
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Oxford Xcalibur Gemini ultra diffractometer with Atlas detector [OK?]'
_diffrn_measurement_method       \w
_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  0.0487
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6594
_diffrn_reflns_theta_full        66.95
_diffrn_reflns_theta_max         66.95
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    2.26
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2727
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       14E2(3)
_refine_ls_extinction_method
;
B-C type 1 Gaussian isotropic (Becker & Coppens, 1974a,b)
;
_refine_ls_goodness_of_fit_ref   1.85
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    87
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.0115
_refine_ls_shift/su_mean         0.0006
_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          0.1315
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                2891
_reflns_number_total             3443
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fn3190sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019919
_cod_database_fobs_code          2019919