Crystal structure of N-trifluoroacetyl-N',N"-bis(N-cyclohexylmethyl) phosphoric triamide, CF~3~C(O)N(H)P(O)[N(CH~3~)(C~6~H~11~)]~2~
Yazdanbakhsh, Mohammad; Sabbaghi, Fahimeh; Boese, Roland; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 331–332; doi:

data_8102166
_publ_section_title
;
Crystal structure of N-trifluoroacetyl-N',N&quot;-bis(N-cyclohexylmethyl)
phosphoric triamide, CF~3~C(O)N(H)P(O)[N(CH~3~)(C~6~H~11~)]~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              331
_journal_page_last               332
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     CF3C(O)N(H)P(O)[N(CH3)(C6H11)]2
_chemical_formula_sum            'C16 H29 F3 N3 O2 P'
_chemical_formula_weight         383.39
_chemical_name_systematic
; 
N-trifluoroacetyl-N',N"-bis(N-cyclohexylmethyl)phosphoric 
triamide, CF3C(O)N(H)P(O)[N(CH3)(C6H11)]2
;
_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                106.370(3)
_cell_angle_beta                 103.077(3)
_cell_angle_gamma                109.306(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4051(4)
_cell_length_b                   10.9557(5)
_cell_length_c                   12.4462(9)
_cell_measurement_temperature    203(2)
_cell_volume                     971.07(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46850
_diffrn_reflns_theta_full        33.66
_diffrn_reflns_theta_max         33.66
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.183
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         7535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0865P)^2^+0.2503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                6076
_reflns_number_total             7535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2070.cff
_cod_data_source_block           yaz_h
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102166