<i>N</i>,<i>N</i>'-Dicyclopentyl-<i>N</i>'',<i>N</i>''-dimethylphosphoric triamide
Raissi Shabari, Akbar; Pourayoubi, Mehrdad; Ghoreishi, Farnaz; Vahdani, Banafsheh; Acta Crystallographica Section E 67 (2011) o3401–; doi:10.1107/S1600536811048549

data_2232831
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dicyclopentyl-<i>N</i>'',<i>N</i>''-dimethylphosphoric
 triamide
;
_journal_coeditor_code           LD2034
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3401
_journal_paper_doi               10.1107/S1600536811048549
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H26 N3 O P'
_chemical_formula_moiety         'C12 H26 N3 O P'
_chemical_formula_sum            'C12 H26 N3 O P'
_chemical_formula_weight         259.33
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dicyclopentyl-<i>N</i>'',<i>N</i>''-dimethylphosphoric
triamide
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.962(5)
_cell_length_b                   16.663(5)
_cell_length_c                   8.079(5)
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.96
_cell_volume                     1475.7(12)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and
enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS 2T Image Plate'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7303
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[MULABS (Blessing, 1995) and PLATON (Spek, 2009)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.232
_refine_ls_abs_structure_details 'Flack (1983), 1093 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.20(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2573
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0401P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                1482
_reflns_number_total             2573
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ld2034.cif
_cod_data_source_block           I
_cod_database_code               2232831
_cod_database_fobs_code          2232831