Interconversion of η(3)-H2SiRR' σ-Complexes and 16-Electron Silylene Complexes via Reversible H-H or C-H Elimination.
Lipke, Mark C.; Neumeyer, Felix; Tilley, T. Don; Journal of the American Chemical Society 136 (2014) 6092–6102; doi:10.1021/ja501803w

data_4121674
_publ_section_title
;
 Interconversion of \h(3)-H2SiRR' \s-Complexes and 16-Electron Silylene
 Complexes via Reversible H-H or C-H Elimination.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6092
_journal_page_last               6102
_journal_paper_doi               10.1021/ja501803w
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C63 H64 B P3 Ru Si, C7 H8'
_chemical_formula_sum            'C70 H72 B P3 Ru Si'
_chemical_formula_weight         1146.11
_chemical_name_systematic
; 
 ? 
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                70.662(2)
_cell_angle_beta                 76.209(2)
_cell_angle_gamma                68.311(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1371(6)
_cell_length_b                   14.6800(6)
_cell_length_c                   18.6112(9)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.346
_cell_measurement_theta_min      2.340
_cell_volume                     2881.8(2)
_computing_data_collection       'Bruker Apex 2 v. 2009.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex I'
_diffrn_measurement_method       'w/ and f/ 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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84909
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+4.2893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                9197
_reflns_number_total             10502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja501803w_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;Adding full bibliography for 4121672--4121674.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4121674