Five-Coordinate Hydrido−Ruthenium(II) Complexes Featuring N-Heterocyclic Silylene and Carbene Ligands
Cade, Ian A.; Hill, Anthony F.; Kämpfe, Alexander; Wagler, Jörg; Organometallics 29 (2010) 4012–; doi:10.1021/om100146m

data_4065811
_publ_section_title
;
 Five-Coordinate Hydrido&#x2212;Ruthenium(II) Complexes Featuring
 N-Heterocyclic Silylene and Carbene Ligands
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4012
_journal_paper_doi               10.1021/om100146m
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C45 H83 Cl N2 P2 Ru, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C46.5 H86 Cl4 N2 P2 Ru'
_chemical_formula_weight         978.04
_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
_cell_angle_alpha                96.311(2)
_cell_angle_beta                 90.1073(18)
_cell_angle_gamma                105.5567(14)
_cell_formula_units_Z            2
_cell_length_a                   10.1582(3)
_cell_length_b                   13.6688(4)
_cell_length_c                   18.9367(4)
_cell_measurement_reflns_used    32239
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.55
_cell_volume                     2516.34(12)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows v. 2.01'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34567
_diffrn_reflns_theta_full        25.135
_diffrn_reflns_theta_max         25.135
_diffrn_reflns_theta_min         2.808
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.03
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0326
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8949
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000550
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 8.15P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1484
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1484
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                7402
_reflns_number_total             8949
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.55
_oxford_diffrn_Wilson_scale      10.24
_oxford_refine_ls_r_factor_ref   0.0669
_oxford_refine_ls_scale          0.3317(4)
_oxford_reflns_number_all        8949
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            om100146m_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C46.50 H86 Cl4 N2 P2 Ru1'
_cod_database_code               4065811