<i>N</i>,<i>N</i>'-Bis(2-chlorobenzyl)-<i>N</i>''-(dichloroacetyl)phosphoric triamide
Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; Acta Crystallographica Section E 67 (2011) o333–; doi:10.1107/S1600536811000845

data_2229038
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(2-chlorobenzyl)-<i>N</i>''-(dichloroacetyl)phosphoric
 triamide
;
_journal_coeditor_code           FI2102
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o333
_journal_paper_doi               10.1107/S1600536811000845
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H16 Cl4 N3 O2 P'
_chemical_formula_moiety         'C16 H16 Cl4 N3 O2 P'
_chemical_formula_sum            'C16 H16 Cl4 N3 O2 P'
_chemical_formula_weight         455.09
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(2-chlorobenzyl)-<i>N</i>''-(dichloroacetyl)phosphoric
triamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_cell_angle_alpha                90.403(5)
_cell_angle_beta                 112.851(6)
_cell_angle_gamma                114.084(6)
_cell_formula_units_Z            2
_cell_length_a                   9.9010(10)
_cell_length_b                   10.1790(10)
_cell_length_c                   12.013(2)
_cell_measurement_reflns_used    2802
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.0003
_cell_measurement_theta_min      3.4765
_cell_volume                     998.7(2)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3 Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6193
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.653
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+1.5174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                2786
_reflns_number_total             3510
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fi2102.cif
_cod_data_source_block           I
_cod_database_code               2229038
_cod_database_fobs_code          2229038