<i>N</i>,<i>N</i>'-Di-<i>tert</i>-butyl-<i>N</i>''-(2,6-difluorobenzoyl)phosphoric triamide
Pourayoubi, Mehrdad; Tarahhomi, Atekeh; Rheingold, Arnold L.; Golen, James A.; Acta Crystallographica Section E 66 (2010) o3159–; doi:10.1107/S1600536810045927

data_2228475
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Di-<i>tert</i>-butyl-<i>N</i>''-(2,6-difluorobenzoyl)phosphoric
 triamide
;
_journal_coeditor_code           NG5051
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3159
_journal_paper_doi               10.1107/S1600536810045927
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H24 F2 N3 O2 P'
_chemical_formula_moiety         'C15 H24 F2 N3 O2 P'
_chemical_formula_sum            'C15 H24 F2 N3 O2 P'
_chemical_formula_weight         347.34
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Di-<i>tert</i>-butyl-<i>N</i>''-(2,6-
difluorobenzoyl)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                117.171(4)
_cell_angle_beta                 98.636(4)
_cell_angle_gamma                97.988(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8142(12)
_cell_length_b                   10.2886(13)
_cell_length_c                   10.6091(16)
_cell_measurement_reflns_used    2837
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.16
_cell_volume                     915.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'GIS (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'micro focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7847
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.9480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>TWINABS</i>; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4225
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.3384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                3525
_reflns_number_total             4225
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5051.cif
_cod_data_source_block           I
_cod_database_code               2228475
_cod_database_fobs_code          2228475