(Di-<i>tert</i>-butylphosphanyl)bis(diphenylphosphanyl)phosphane
Wisniewska, Aleksandra; Baranowska, Katarzyna; Matern, Eberhard; Pikies, Jerzy; Acta Crystallographica Section E 64 (2008) o1364–; doi:10.1107/S1600536808019077

data_2218777
_publ_section_title
;
 (Di-<i>tert</i>-butylphosphanyl)bis(diphenylphosphanyl)phosphane
;
_journal_coeditor_code           NG2467
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1364
_journal_paper_doi               10.1107/S1600536808019077
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C32 H38 P4'
_chemical_formula_moiety         'C32 H38 P4'
_chemical_formula_sum            'C32 H38 P4'
_chemical_formula_weight         546.5
_chemical_name_systematic
;
(Di-<i>tert-</i>-butylphosphanyl)bis(diphenylphosphanyl)phosphane
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.831(5)
_cell_angle_beta                 100.201(5)
_cell_angle_gamma                90.900(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0161(6)
_cell_length_b                   11.9258(7)
_cell_length_c                   12.9951(7)
_cell_measurement_reflns_used    6775
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.4429
_cell_measurement_theta_min      2.3889
_cell_volume                     1473.79(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '4-axis \k geometry diffractometer'
_diffrn_measurement_device_type  'Oxford DiffractionKM-4-CCD'
_diffrn_measurement_method       '0.75\% wide \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10351
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.038
_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^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.106
_reflns_number_gt                4356
_reflns_number_total             5474
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2467.cif
_cod_data_source_block           I
_cod_database_code               2218777
_cod_database_fobs_code          2218777