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_7026070
_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_moiety         'C45 H69 I Si2'
_chemical_formula_sum            'C45 H69 I Si2'
_chemical_formula_weight         793.08
_chemical_name_common
1-Iodo-1,2,2-tris(2',4',6'-triisopropylphenyl)disilene
_chemical_name_systematic
;
1-Iodo-1,2,2-tris(2',4',6'-triisopropylphenyl)disilene
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.941(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.6013(19)
_cell_length_b                   10.7701(9)
_cell_length_c                   17.9227(14)
_cell_measurement_reflns_used    7404
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.33
_cell_volume                     4500.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        SAINT+
_computing_molecular_graphics    ORTEP3
_computing_publication_material  Pov-Ray
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43109
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.7165262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7936
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+4.8614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                7337
_reflns_number_total             7936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00180e.txt
_cod_data_source_block           sad_p21c
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7026070