Nature of the Bonding in Metal-Silane σ-Complexes
G. Sean McGrady; Peter Sirsch; Nicholas P. Chatterton; Andreas Ostermann; Carlo Gatti; Sandra Altmannshofer; Verena Herz; Georg Eickerling; Wolfgang Scherer; Inorganic Chemistry 48 (2009) 1588–1598; doi:10.1021/ic8019777

data_4301480
_publ_contact_author_address
;
 Department of Chemistry
 University of New Brunswick
 Fredericton, NB
 E3B 6E2 (Canada)
;
_publ_contact_author_email       smcgrady@unb.ca
_publ_contact_author_fax         1(506)4534981
_publ_contact_author_name
;
 Dr. G. Sean McGrady
;
_publ_contact_author_phone       1(506)4526340
_publ_section_title
;
Nature of the Bonding in Metal-Silane \s-Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1588
_journal_page_last               1598
_journal_paper_doi               10.1021/ic8019777
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H19 Mn O2 Si'
_chemical_formula_sum            'C20 H19 Mn O2 Si'
_chemical_formula_weight         374.38
_chemical_name_common            Cp'Mn(CO)2(\h^2^-HSiHPh2)
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Aug 30 11:51:23 2005'
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
June 04, 2008 updated by author P. Sirsch

;
_cell_angle_alpha                90
_cell_angle_beta                 105.4251(33)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4750(5)
_cell_length_b                   15.1016(10)
_cell_length_c                   14.8686(10)
_cell_measurement_reflns_used    2649
_cell_measurement_temperature    293
_cell_measurement_theta_max      38.09
_cell_measurement_theta_min      3.39
_cell_volume                     1834.4(2)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'BIX-3 program (I. Tanaka et al., 2002)'
_computing_data_reduction        'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (C. Giacovazzo, 1992)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type
;
 neutron diffractometer BIX-3 at the JRR-3M reactor
 (JAERI, Tokai-mura, Japan)
;
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  'Si 311'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.23000
_diffrn_reflns_av_R_equivalents  0.206
_diffrn_reflns_av_sigmaI/netI    0.1669
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12727
_diffrn_reflns_reduction_process ' ? '
_diffrn_reflns_theta_full        38.09
_diffrn_reflns_theta_max         38.09
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Absorption effects have been taken into account by a combination
of averaging of equivalent reflections by SORTAV (R. H. Blessing, 1995)
and an overall volume and scaling correction by SCALEPACK
(Z. Otwinowski, W. Minor, 1997).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          3.000
_exptl_crystal_size_mid          2.300
_exptl_crystal_size_min          2.000
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         1920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0842P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1762
_reflns_number_gt                1165
_reflns_number_total             1920
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic8019777_si_002.cif
_cod_data_source_block           seaa_n_293
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301480