Unexpected features of stretched Si-H...Mo beta-agostic interactions.
Ignatov, Stanislav K; Rees, Nicholas H; Dubberley, Stuart R; Razuvaev, Alexei G; Mountford, Philip; Nikonov, Georgii I; Chemical communications (Cambridge, England)  (2004) 952–953; doi:10.1039/b315517j

data_7102567
_publ_section_title
;
 Unexpected features of stretched Si-H...Mo beta-agostic interactions.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              952
_journal_page_last               953
_journal_paper_doi               10.1039/b315517j
_journal_year                    2004
_chemical_formula_moiety
(2,6-Me2C6H3N)((2,6-Me2C6H3)(HMe2Si)N)MoCl(PMe3)2
_chemical_formula_sum            'C27 H50 Cl Mo N2 P2 Si'
_chemical_formula_weight         624.11
_chemical_name_common
;
(2,6-dimethylphenylimido)bis(trimethylphosphine)(chloro)
((2,6-dimethylphenyl)(dimethylsilyl)amido)molybdenum (IV)
;
_chemical_name_systematic
;
(2,6-dimethylphenylimido)bis(trimethylphosphine)(chloro)
((2,6-dimethylphenyl)(dimethylsilyl)amido)molybdenum (IV)
;
_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                 106.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.521(4)
_cell_length_b                   9.849(2)
_cell_length_c                   18.691(4)
_cell_measurement_temperature    180(2)
_cell_volume                     3268.8(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0936
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25752
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         5.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.9750
_exptl_absorpt_correction_T_min  0.8943
_exptl_absorpt_correction_type   multy-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         7435
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.201
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+3.4618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                4801
_reflns_number_total             7435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315517j.txt
_cod_data_source_block           gin8
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7102567