Si-H activation by means of metal ligand cooperation in a methandiide derived carbene complex
Julia Weismann; Viktoria H. Gessner; Chem.Commun. 51 (2015) 14909–; doi:10.1039/C5cc05201G

data_7117861
_publ_section_title
;
 Si-H activation by means of metal ligand cooperation in a methandiide
 derived carbene complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              14909
_journal_paper_doi               10.1039/C5cc05201G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C50.5 H49 O2 P Ru S2 Si'
_chemical_formula_weight         912.15
_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_date             2015-03-24T15:10:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-05-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                97.379(2)
_cell_angle_beta                 97.740(2)
_cell_angle_gamma                101.302(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3712(7)
_cell_length_b                   13.5265(9)
_cell_length_c                   17.6717(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2148.8(3)
_computing_cell_refinement       'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_data_collection       'SMART 5.622 (Bruker AXS, 2001)'
_computing_data_reduction        'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_molecular_graphics    'Ortep-3 V1.08 (Farrugia, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.038
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25734
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.7671
_exptl_absorpt_correction_T_min  0.7123
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs 2008 (Bruker AXS, 2008)'
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         7520
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                6510
_reflns_number_total             7520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc05201g2_a.cif
_cod_data_source_block           sad1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C50.50 H49 O2 P Ru S2 Si'
_cod_database_code               7117861