NHC carbene supported half-sandwich hydridosilyl complexes of ruthenium: the impact of supporting ligands on SiH interligand interactions.
Mai, Van Hung; Kuzmina, Lyudmila G.; Churakov, Andrei V.; Korobkov, Ilia; Howard, Judith A. K.; Nikonov, Georgii I.; Dalton transactions (Cambridge, England : 2003) 45 (2015) 208–215; doi:10.1039/c5dt04067a

data_7037298
_publ_section_title
;
 NHC carbene supported half-sandwich hydridosilyl complexes of ruthenium:
 the impact of supporting ligands on SiH interligand interactions.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              208
_journal_page_last               215
_journal_paper_doi               10.1039/c5dt04067a
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C38 H50 N2 Ru Si'
_chemical_formula_sum            'C38 H50 N2 Ru Si'
_chemical_formula_weight         663.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_date             2015-06-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-11-11 deposited with the CCDC.
2015-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                93.744(3)
_cell_angle_beta                 94.745(3)
_cell_angle_gamma                91.931(3)
_cell_formula_units_Z            4
_cell_length_a                   10.0980(4)
_cell_length_b                   16.7278(6)
_cell_length_c                   20.6290(7)
_cell_measurement_temperature    123.15
_cell_volume                     3462.6(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            77798
_diffrn_reflns_theta_full        27.4998
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5362
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.2736
_exptl_crystal_description       block
_exptl_crystal_F_000             1395.7520
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.4293
_refine_diff_density_min         -0.9879
_refine_diff_density_rms         0.2150
_refine_ls_d_res_high            0.7696
_refine_ls_d_res_low             6.8988
_refine_ls_goodness_of_fit_ref   1.0567
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    152
_refine_ls_number_parameters     782
_refine_ls_number_reflns         15872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0567
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+4.9576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                10975
_reflns_number_total             15872
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5dt04067a2.cif
_cod_data_source_block           6d
_cod_depositor_comments
'Adding full bibliography for 7037294--7037300.cif.'
_cod_database_code               7037298
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Uiso: H2e(0.04864)
3.a Ternary CH refined with riding coordinates:
 C1C(H1Ca), C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C), C16(H16), C19(H19),
 C22(H22), C25(H25), C1D(H1Da), C2D(H2Da), C3D(H3D), C4D(H4D), C5D(H5D),
 C16A(H16A), C19A(H19A), C22A(H22A), C25A(H25A)
3.b Me refined with riding coordinates:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C20(H20a,H20b,H20c), C21(H21a,H21b,
 H21c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C26(H26a,H26b,H26c), C27(H27a,
 H27b,H27c), C17A(H17d,H17e,H17f), C18A(H18d,H18e,H18f), C20A(H20d,H20e,H20f),
 C21A(H21d,H21e,H21f), C23A(H23d,H23e,H23f), C24A(H24d,H24e,H24f), C26A(H26d,
 H26e,H26f), C27A(H27d,H27e,H27f)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C2A(H2Aa), C3A(H3A),
 C6A(H6A), C7A(H7A), C8A(H8A), C12A(H12A), C13A(H13A), C14A(H14A), C29A(H29A),
 C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A)
;
_olex2_submission_special_instructions 'No special instructions were received'