<i>N</i>,<i>N</i>-Bis(diphenylphosphanyl)cyclopropylamine
Engelbrecht, Ilana; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 66 (2010) o2881–; doi:10.1107/S1600536810041711

data_2227931
_publ_section_title
;
 <i>N</i>,<i>N</i>-Bis(diphenylphosphanyl)cyclopropylamine
;
_journal_coeditor_code           PV2338
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2881
_journal_paper_doi               10.1107/S1600536810041711
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H25 N P2'
_chemical_formula_moiety         'C27 H25 N P2'
_chemical_formula_sum            'C27 H25 N P2'
_chemical_formula_weight         425.42
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Bis(diphenylphosphanyl)cyclopropylamine
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 119.358(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   14.460(4)
_cell_length_b                   10.486(5)
_cell_length_c                   17.053(5)
_cell_measurement_reflns_used    8432
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.53
_cell_volume                     2253.6(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       '\w and \f 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  0.0407
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33310
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_correction_T_min  0.9349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+1.0215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                4477
_reflns_number_total             5581
_reflns_threshold_expression     'I > 2.0\s(I)'
_cod_data_source_file            pv2338.cif
_cod_data_source_block           I
_cod_original_cell_volume        2253.6(15)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2227931
_cod_database_fobs_code          2227931