<i>P</i>-[<i>N</i>-(Diphenylphosphorothioyl)isopropylamino]-<i>N</i>-isopropyl-<i>P</i>-phenylthiophosphinic amide
Peulecke, Normen; Aluri, Bhaskar R.; Wöhl, Anina; Spannenberg, Anke; Al-Hazmi, Mohammed H.; Acta Crystallographica Section E 65 (2009) o1084–; doi:10.1107/S1600536809014238

data_2221635
_publ_section_title
;<i>P</i>-[<i>N</i>-(Diphenylphosphorothioyl)isopropylamino]-<i>N</i>-isopropyl-<i>P</i>-phenylthiophosphinic
 amide
;
_journal_coeditor_code           CV2547
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1084
_journal_paper_doi               10.1107/S1600536809014238
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C24 H30 N2 P2 S2'
_chemical_formula_moiety         'C24 H30 N2 P2 S2'
_chemical_formula_sum            'C24 H30 N2 P2 S2'
_chemical_formula_weight         472.56
_chemical_name_systematic
;
<i>P</i>-[<i>N</i>-(Diphenylphosphorothioyl)isopropylamino]-<i>N</i>-
isopropyl-<i>P</i>-phenylthiophosphinic amide
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1488(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.08354(19)
_cell_length_b                   25.4654(7)
_cell_length_c                   10.6557(2)
_cell_measurement_reflns_used    32201
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      1.60
_cell_volume                     2426.27(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            40233
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.8350
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                4459
_reflns_number_total             5561
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2547.cif
_cod_data_source_block           I
_cod_original_cell_volume        2426.26(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221635
_cod_database_fobs_code          2221635