Elucidation of the bonding in Mn(η^2^-SiH) complexes by charge density analysis and T~1~ NMR Measurements: asymmetric oxidative addition and anomeric effects at silicon
Scherer, W.; Eickerling, G.; Maxim Tafipolsky; McGrady, G. S.; Sirsch, P.; Chatterton, N. P.; Chemical Communications  (2006) –; doi:10.1039/b604843a

data_7101285
_publ_section_title
;
Elucidation of the bonding in Mn(\h^2^-SiH) complexes
by charge density analysis and T~1~ NMR Measurements:
asymmetric oxidative addition and anomeric effects at silicon
;
_journal_issue                   28
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b604843a
_journal_year                    2006
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H18 F Mn O2 Si'
_chemical_formula_sum            'C20 H18 F Mn O2 Si'
_chemical_formula_weight         392.37
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 128.55(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.226(8)
_cell_length_b                   7.032(3)
_cell_length_c                   20.203(14)
_cell_measurement_reflns_used    58586
_cell_measurement_temperature    120
_cell_volume                     1802.8(19)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'XD (Koritsanszky et al, 1995)'
_computing_structure_refinement  'XD (Koritsanszky et al, 1995)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Kappa CCD (Nonius)'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            177684
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        52.02
_diffrn_reflns_theta_max         52.02
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Absorption correction was performed using SORTAV
(R.H. Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446(2)
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9643
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         13961
_refine_ls_restrained_S_all      0.9643
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0401
_refine_ls_R_Fsqd_factor         0.0227
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^/Fo)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                13961
_reflns_number_total             19436
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b604843a.txt
_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/c'
_cod_database_code               7101285