<i>N</i>,<i>N</i>'-Dicyclohexyl-<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 67 (2011) o3027–; doi:10.1107/S1600536811043029

data_2232152
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dicyclohexyl-<i>N</i>''-(2,6-difluorobenzoyl)-<i>N</i>,<i>N</i>'-dimethylphosphoric
 triamide
;
_journal_coeditor_code           BH2384
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3027
_journal_paper_doi               10.1107/S1600536811043029
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H32 F2 N3 O2 P'
_chemical_formula_moiety         'C21 H32 F2 N3 O2 P'
_chemical_formula_sum            'C21 H32 F2 N3 O2 P'
_chemical_formula_weight         427.47
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dicyclohexyl-<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                69.4190(10)
_cell_angle_beta                 79.2690(10)
_cell_angle_gamma                81.5360(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2322(6)
_cell_length_b                   10.6188(5)
_cell_length_c                   11.2658(6)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.35
_cell_volume                     1121.45(10)
_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) and enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            17147
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.9461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5053
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0429P)^2^+0.4607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                4421
_reflns_number_total             5053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2384.cif
_cod_data_source_block           I
_cod_database_code               2232152
_cod_database_fobs_code          2232152