<i>N</i>,<i>P</i>,<i>P</i>-Triisopropylphosphinic amide
Peulecke, Normen; Aluri, Bhaskar R.; Müller, Bernd H.; Spannenberg, Anke; Rosenthal, Uwe; Acta Crystallographica Section E 67 (2011) o1474–; doi:10.1107/S1600536811018551

data_2230543
_publ_section_title
;
 <i>N</i>,<i>P</i>,<i>P</i>-Triisopropylphosphinic amide
;
_journal_coeditor_code           YK2008
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1474
_journal_paper_doi               10.1107/S1600536811018551
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H22 N O P'
_chemical_formula_moiety         'C9 H22 N O P'
_chemical_formula_sum            'C9 H22 N O P'
_chemical_formula_weight         191.25
_chemical_name_systematic
;
<i>N</i>,<i>P</i>,<i>P</i>-Triisopropylphosphinic amide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.030(3)
_cell_length_b                   8.4813(17)
_cell_length_c                   10.071(2)
_cell_measurement_reflns_used    5563
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      2.07
_cell_volume                     1225.3(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19581
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0547P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                2012
_reflns_number_total             2807
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yk2008.cif
_cod_data_source_block           I
_cod_original_cell_volume        1225.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230543
_cod_database_fobs_code          2230543