<i>N</i>,<i>N</i>'-Dicyclohexyl-<i>N</i>'',<i>N</i>''-dimethylphosphoric triamide
Sabbaghi, Fahimeh; Pourayoubi, Mehrdad; Karimi Ahmadabad, Fatemeh; Azarkamanzad, Zahra; Ebrahimi Valmoozi, Ali Asghar; Acta Crystallographica Section E 67 (2011) o502–; doi:10.1107/S160053681100287X

data_2229153
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dicyclohexyl-<i>N</i>'',<i>N</i>''-dimethylphosphoric
 triamide
;
_journal_coeditor_code           NC2217
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o502
_journal_paper_doi               10.1107/S160053681100287X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H30 N3 O P'
_chemical_formula_moiety         'C14 H30 N3 O P'
_chemical_formula_sum            'C14 H30 N3 O P'
_chemical_formula_weight         287.38
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dicyclohexyl-<i>N</i>'',N''-dimethylphosphoric triamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.120(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.742(4)
_cell_length_b                   7.712(3)
_cell_length_c                   18.366(6)
_cell_measurement_reflns_used    1063
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.30
_cell_volume                     1626.0(10)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 1998)'
_computing_data_collection       '<i>SMART</i> (Bruker, 1998)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 1998)'
_computing_molecular_graphics
'<i>SHELXTL</i> (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_sigmaI/netI    0.1257
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11336
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0719
_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^)+(0.0620P)^2^+2.1669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1985
_reflns_number_gt                1873
_reflns_number_total             3507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2217.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229153
_cod_database_fobs_code          2229153