Synthesis, characterisation and complexation of phosphino disilenes.
Hartmann, Marco; Haji-Abdi, Abdishakur; Abersfelder, Kai; Haycock, Peter R.; White, Andrew J. P.; Scheschkewitz, David; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9288–9295; doi:10.1039/c0dt00180e

data_7026069
_publ_section_title
;
 Synthesis, characterisation and complexation of phosphino disilenes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9288
_journal_page_last               9295
_journal_paper_doi               10.1039/c0dt00180e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C57 H79 P Si2'
_chemical_formula_weight         851.35
_chemical_name_common
;rac-1-Phenyl-2,2,3-tris(2',4',6'-triisopropylphenyl)-1-
phospha-2,3-disilaindane
;
_chemical_name_systematic
;
rac-1-Phenyl-2,2,3-tris(2',4',6'-triisopropylphenyl)-
1-phospha-2,3-disilaindane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.7800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5451(9)
_cell_length_b                   20.3454(13)
_cell_length_c                   19.0323(12)
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.22
_cell_volume                     5196.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  Pov-Ray
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40563
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.79106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9158
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+4.4071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                8432
_reflns_number_total             9158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00180e.txt
_cod_data_source_block           Phosphadisilaindane
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7026069