<i>N</i>,<i>N</i>-Bis(diphenylphosphanyl)cyclobutanamine
Engelbrecht, Ilana; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 67 (2011) o2041–o2042; doi:10.1107/S1600536811027656

data_2231105
_publ_section_title
;
 <i>N</i>,<i>N</i>-Bis(diphenylphosphanyl)cyclobutanamine
;
_journal_coeditor_code           GO2019
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2041
_journal_page_last               o2042
_journal_paper_doi               10.1107/S1600536811027656
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H27 N P2'
_chemical_formula_moiety         'C28 H27 N P2'
_chemical_formula_sum            'C28 H27 N P2'
_chemical_formula_weight         439.45
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Bis(diphenylphosphanyl)cyclobutanamine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.245(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   9.414(5)
_cell_length_b                   9.664(5)
_cell_length_c                   12.644(4)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.65
_cell_volume                     1147.2(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K KappaCCD
;
_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  0.0265
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20748
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_correction_T_min  0.9372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3035
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.1935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                2930
_reflns_number_total             3035
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            go2019.cif
_cod_data_source_block           I
_cod_original_cell_volume        1147.2(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231105
_cod_database_fobs_code          2231105