<i>N</i>,<i>N</i>'-Dicyclohexyl-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>''-(4-nitrobenzoyl)phosphoric triamide
Sabbaghi, Fahimeh; Rostami Chaijan, Mahnaz; Pourayoubi, Mehrdad; Acta Crystallographica Section E 66 (2010) o1754–; doi:10.1107/S1600536810023524

data_2226583
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dicyclohexyl-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>''-(4-nitrobenzoyl)phosphoric
 triamide
;
_journal_coeditor_code           LH5061
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1754
_journal_paper_doi               10.1107/S1600536810023524
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H33 N4 O4 P'
_chemical_formula_moiety         'C21 H33 N4 O4 P'
_chemical_formula_sum            'C21 H33 N4 O4 P'
_chemical_formula_weight         436.48
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dicyclohexyl-<i>N</i>,<i>N</i>'-dimethyl-<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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.089(4)
_cell_angle_beta                 106.792(4)
_cell_angle_gamma                95.105(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6118(16)
_cell_length_b                   10.838(2)
_cell_length_c                   12.711(2)
_cell_measurement_reflns_used    2045
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1127.3(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12417
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.9694
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0010P)^2^+1.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                4603
_reflns_number_total             5955
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5061.cif
_cod_data_source_block           I
_cod_original_cell_volume        1127.4(4)
_cod_database_code               2226583
_cod_database_fobs_code          2226583