<i>N</i>,<i>N</i>'-Bis(2-chlorobenzyl)-<i>N</i>''-(2,2,2-trichloroacetyl)phosphoric triamide
Pourayoubi, Mehrdad; Fadaei, Hassan; Parvez, Masood; Acta Crystallographica Section E 67 (2011) o2046–; doi:10.1107/S1600536811027681

data_2231306
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(2-chlorobenzyl)-<i>N</i>''-(2,2,2-trichloroacetyl)phosphoric
 triamide
;
_journal_coeditor_code           SJ5176
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2046
_journal_paper_doi               10.1107/S1600536811027681
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H15 Cl5 N3 O2 P'
_chemical_formula_moiety         'C16 H15 Cl5 N3 O2 P'
_chemical_formula_sum            'C16 H15 Cl5 N3 O2 P'
_chemical_formula_weight         489.53
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(2-chlorobenzyl)-<i>N</i>''-(2,2,2-
trichloroacetyl)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           SHELXL-97
_cell_angle_alpha                75.8920(13)
_cell_angle_beta                 72.2250(15)
_cell_angle_gamma                69.6050(15)
_cell_formula_units_Z            2
_cell_length_a                   9.9789(2)
_cell_length_b                   10.6058(3)
_cell_length_c                   10.8386(3)
_cell_measurement_reflns_used    4567
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1011.66(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'Nonius KappaCCD diffractometer with APEXII CCD detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8947
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_correction_T_min  0.8673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0430P)^2^+2.0234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                4083
_reflns_number_total             4638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5176.cif
_cod_data_source_block           I
_cod_original_cell_volume        1011.66(4)
_cod_database_code               2231306
_cod_database_fobs_code          2231306