<i>N</i>,<i>N</i>-Bis(diphenylphosphanyl)cyclopentanamine
Engelbrecht, Ilana; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 66 (2010) o3322–o3323; doi:10.1107/S1600536810048907

data_2228206
_publ_section_title
;
 <i>N</i>,<i>N</i>-Bis(diphenylphosphanyl)cyclopentanamine
;
_journal_coeditor_code           BG2375
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3322
_journal_page_last               o3323
_journal_paper_doi               10.1107/S1600536810048907
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H29 N P2'
_chemical_formula_moiety         'C29 H29 N P2'
_chemical_formula_sum            'C29 H29 N P2'
_chemical_formula_weight         453.47
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Bis(diphenylphosphanyl)cyclopentanamine
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.144(4)
_cell_angle_beta                 101.261(5)
_cell_angle_gamma                99.707(5)
_cell_formula_units_Z            2
_cell_length_a                   8.803(5)
_cell_length_b                   11.166(4)
_cell_length_c                   12.685(5)
_cell_measurement_reflns_used    2872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.70
_cell_volume                     1189.3(9)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       '\w and \f'
_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  0.0352
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12794
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.2
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.5079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                4333
_reflns_number_total             5817
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2375.cif
_cod_data_source_block           I
_cod_original_cell_volume        1189.3(10)
_cod_database_code               2228206
_cod_database_fobs_code          2228206