<i>N</i>-(4-Fluorobenzoyl)-<i>N</i>',<i>N</i>''-diisopropylphosphoric triamide
Pourayoubi, Mehrdad; Tarahhomi, Atekeh; Rheingold, Arnold L.; Golen, James A.; Acta Crystallographica Section E 68 (2012) o3406–o3407; doi:10.1107/S1600536812046326

data_2236857
_publ_section_title
;
 <i>N</i>-(4-Fluorobenzoyl)-<i>N</i>',<i>N</i>''-diisopropylphosphoric
 triamide
;
_journal_coeditor_code           FF2089
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3406
_journal_page_last               o3407
_journal_paper_doi               10.1107/S1600536812046326
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H21 F N3 O2 P'
_chemical_formula_moiety         'C13 H21 F N3 O2 P'
_chemical_formula_sum            'C13 H21 F N3 O2 P'
_chemical_formula_weight         301.30
_chemical_name_systematic
;
<i>N</i>-(4-Fluorobenzoyl)-<i>N</i>',<i>N</i>''-diisopropylphosphoric triamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.461(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9974(12)
_cell_length_b                   10.7474(7)
_cell_length_c                   19.5478(13)
_cell_measurement_reflns_used    6765
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.74
_cell_volume                     3127.8(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2005)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2005)'
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae <i>et al.</i>, 2008) and
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008) and
<i>enCIFer</i> (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24038
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_correction_T_min  0.9591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.277
_refine_diff_density_min         -1.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6366
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+3.5857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                4979
_reflns_number_total             6366
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236857
_cod_database_fobs_code          2236857