<i>N</i>,<i>N</i>'-Dicyclohexyl-<i>N</i>''-(4-nitrobenzoyl)phosphoric triamide
Sabbaghi, Fahimeh; Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; Acta Crystallographica Section E 66 (2010) o344–; doi:10.1107/S1600536810000851

data_2225070
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dicyclohexyl-<i>N</i>''-(4-nitrobenzoyl)phosphoric
 triamide
;
_journal_coeditor_code           NG2716
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o344
_journal_paper_doi               10.1107/S1600536810000851
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H29 N4 O4 P'
_chemical_formula_moiety         'C19 H29 N4 O4 P'
_chemical_formula_sum            'C19 H29 N4 O4 P'
_chemical_formula_weight         408.43
_chemical_name_systematic
;<i>N</i>,<i>N</i>'-Dicyclohexyl-<i>N</i>''-(4-nitrobenzoyl)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                99.764(7)
_cell_angle_beta                 110.881(7)
_cell_angle_gamma                108.158(7)
_cell_formula_units_Z            2
_cell_length_a                   10.4091(7)
_cell_length_b                   10.8527(9)
_cell_length_c                   11.1116(10)
_cell_measurement_reflns_used    4113
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.1612
_cell_measurement_theta_min      3.2885
_cell_volume                     1057.24(18)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with a Sapphire3 (Gemini Mo) detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6746
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorles
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.285
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.370
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                2915
_reflns_number_total             3713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2716.cif
_cod_data_source_block           I
_cod_original_cell_volume        1057.25(18)
_cod_database_code               2225070
_cod_database_fobs_code          2225070