<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2-chloro-2,2-difluoroacetyl)phosphoric triamide
Pourayoubi, Mehrdad; Keikha, Mojtaba; Jasinski, Jerry P.; Keeley, Amanda C.; Acta Crystallographica Section E 68 (2012) o3009–; doi:10.1107/S1600536812039712

data_2236430
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2-chloro-2,2-difluoroacetyl)phosphoric
 triamide
;
_journal_coeditor_code           LH5506
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3009
_journal_paper_doi               10.1107/S1600536812039712
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H17 Cl F2 N3 O2 P'
_chemical_formula_moiety         'C16 H17 Cl F2 N3 O2 P'
_chemical_formula_sum            'C16 H17 Cl F2 N3 O2 P'
_chemical_formula_weight         387.75
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2-chloro-2,2-difluoroacetyl)phosphoric
triamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.482(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9734(5)
_cell_length_b                   4.9900(2)
_cell_length_c                   13.7750(4)
_cell_measurement_reflns_used    3176
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.167
_cell_measurement_theta_min      3.33
_cell_volume                     886.06(6)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and enCIFer (Allen <i>et al.</i>,
2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Oxford Xcalibur (Eos, 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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9633
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.24
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.8901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.705
_refine_ls_abs_structure_details 'Flack (1983), with 2216 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5460
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.343
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0480P)^2^+0.3968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                4909
_reflns_number_total             5460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5506.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2236430
_cod_database_fobs_code          2236430