<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2,6-difluorobenzoyl)-<i>N</i>,<i>N</i>'-dimethylphosphoric triamide
Pourayoubi, Mehrdad; Tarahhomi, Atekeh; Rheingold, Arnold L.; Golen, James A.; Acta Crystallographica Section E 66 (2010) o2524–; doi:10.1107/S1600536810035725

data_2227835
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2,6-difluorobenzoyl)-<i>N</i>,<i>N</i>'-dimethylphosphoric
 triamide
;
_journal_coeditor_code           NG5027
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2524
_journal_paper_doi               10.1107/S1600536810035725
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H24 F2 N3 O2 P'
_chemical_formula_moiety         'C23 H24 F2 N3 O2 P'
_chemical_formula_sum            'C23 H24 F2 N3 O2 P'
_chemical_formula_weight         443.42
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2,6-difluorobenzoyl)-
<i>N</i>,<i>N</i>'-dimethylphosphoric 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                89.101(4)
_cell_angle_beta                 67.826(4)
_cell_angle_gamma                71.664(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9370(11)
_cell_length_b                   11.1093(15)
_cell_length_c                   11.5902(14)
_cell_measurement_reflns_used    5531
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.35
_cell_volume                     1116.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    '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 0.990
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'curved silicon crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13602
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_correction_T_min  0.9524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0603P)^2^+0.2218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                3851
_reflns_number_total             5173
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5027.cif
_cod_data_source_block           I
_cod_database_code               2227835
_cod_database_fobs_code          2227835