Cp(Pri2MeP)FeH2SiR3: Nonclassical Iron Silyl Dihydride
Dmitry V. Gutsulyak; Lyudmila G. Kuzmina; Judith A. K. Howard; Sergei F. Vyboishchikov; Georgii I. Nikonov; Journal of the American Chemical Society 130 (2008) 3732–3733; doi:10.1021/ja800983n

data_4107606
_publ_contact_author
; Dr Georgii I. Nikonov
  Department of Chemistry, Brock University
  500 Glenridge Ave., St. Catharines, L2T 3H2, ON, Canada
;
_publ_contact_author_email       gnikonov@brocku.ca
_publ_section_title
;
 Cp(Pri2MeP)FeH2SiR3: Nonclassical Iron Silyl Dihydride
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3732
_journal_page_last               3733
_journal_paper_doi               10.1021/ja800983n
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C12 H24 Cl3 Fe P Si'
_chemical_formula_weight         389.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6134(3)
_cell_length_b                   16.7404(6)
_cell_length_c                   12.0404(4)
_cell_measurement_reflns_used    4220
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.0715
_cell_measurement_theta_min      2.4335
_cell_volume                     1736.13(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART-1K'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10323
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  0.8666
_exptl_absorpt_correction_T_min  0.5902
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.5705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                1838
_reflns_number_total             2358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja800983n-file001_1.cif
_cod_data_source_block           3f
_cod_database_code               4107606