[Me2(i-PrO)SiCH2]2SnBr2: Evidence for Intramolecular Si‒O Bond Activation
Haj, Samer Baba; Schürmann, Markus; Iovkova-Berends, Ljuba; Herres-Pawlis, Sonja; Jurkschat, Klaus; Organometallics 31 (2012) 4716–; doi:10.1021/om300200u

data_4078651
_publ_section_title
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 [Me2(i-PrO)SiCH2]2SnBr2: Evidence for Intramolecular Si--O Bond
 Activation
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              4716
_journal_paper_doi               10.1021/om300200u
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C12 H30 Br2 O2 Si2 Sn'
_chemical_formula_sum            'C12 H30 Br2 O2 Si2 Sn'
_chemical_formula_weight         540.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_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                 90.540(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   13.6791(5)
_cell_length_b                   29.6551(10)
_cell_length_c                   16.4200(5)
_cell_measurement_reflns_used    13854
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.0959
_cell_measurement_theta_min      1.9392
_cell_volume                     6660.6(4)
_computing_cell_refinement
'CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55''
_computing_data_collection
'CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55''
_computing_data_reduction
'CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55''
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'enCIFer Version 1.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Xcalibur2 CCD Diffractometer'
_diffrn_measurement_method       '\w und \y scan'
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.1245
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61814
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       clock
_exptl_crystal_F_000             3188
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.348
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.683
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         16182
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      0.681
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                7455
_reflns_number_total             16182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300200u_si_002.cif
_cod_data_source_block           1965
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4078651