2,4-Bis[bis(diisopropylamino)phosphanyl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane
Łapczuk-Krygier, Agnieszka; Baranowska, Katarzyna; Pikies, Jerzy; Acta Crystallographica Section E 64 (2008) o2427–; doi:10.1107/S1600536808037938

data_2220290
_publ_section_title
2,4-Bis[bis(diisopropylamino)phosphanyl]-1,2,3,4-tetraphosphabicyclo[1.1.0]butane
_journal_coeditor_code           NG2506
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2427
_journal_paper_doi               10.1107/S1600536808037938
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C24 H56 N4 P6'
_chemical_formula_moiety         'C24 H56 N4 P6'
_chemical_formula_sum            'C24 H56 N4 P6'
_chemical_formula_weight         586.55
_chemical_name_systematic
;
2,4-Bis[bis(diisopropylamino)phosphanyl]-1,2,3,4-\
tetraphosphabicyclo[1.1.0]butane
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.349(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3307(5)
_cell_length_b                   20.9304(7)
_cell_length_c                   12.8939(5)
_cell_measurement_reflns_used    10425
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.3855
_cell_measurement_theta_min      2.526
_cell_volume                     3394.4(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '4-axis \k geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction KM-4 CCD'
_diffrn_measurement_method       '\w scans, 0.75 deg width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6310
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  1.04534
_exptl_absorpt_correction_T_min  0.95448
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.4638
_exptl_crystal_size_mid          0.1376
_exptl_crystal_size_min          0.0607
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0841P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                4727
_reflns_number_total             6310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng2506.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220290
_cod_database_fobs_code          2220290