Synthesis and Characterization of New Trifunctional Tetraorganylsilanes of the Formula Types MeSi(CH2X)3, MeSi(CH2X)2CH2X′, and MeSi(CH2X)(CH2X′)CH2X′′
Troegel, Dennis; Möller, Frank; Burschka, Christian; Tacke, Reinhold; Organometallics 28 (2009) 5765–; doi:10.1021/om9005577

data_4070006
_publ_section_title
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 Synthesis and Characterization of New Trifunctional Tetraorganylsilanes
 of the Formula Types MeSi(CH2X)3, MeSi(CH2X)2CH2X&#x2032;, and
 MeSi(CH2X)(CH2X&#x2032;)CH2X&#x2032;&#x2032;
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_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5765
_journal_paper_doi               10.1021/om9005577
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C4 H12 O3 Si'
_chemical_formula_sum            'C4 H12 O3 Si'
_chemical_formula_weight         136.23
_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                 99.429(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2400(2)
_cell_length_b                   8.4818(3)
_cell_length_c                   11.9853(4)
_cell_measurement_reflns_used    7508
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.96
_cell_volume                     726.05(4)
_computing_cell_refinement       Bruker-SAINT
_computing_data_collection       Bruker-SAINT
_computing_data_reduction        Bruker-SAINT
_computing_molecular_graphics    Ortep-POVRAY
_computing_publication_material  Bruker-SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  Bruker-Nonius-Kappa_CCD-Apex2
_diffrn_measurement_method       omega_and_phi_scans
_diffrn_radiation_monochromator  multilayered_montel_mirrors
_diffrn_radiation_source         rotating_anode
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19701
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  1.
_exptl_absorpt_correction_T_min  .862183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.2428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                1710
_reflns_number_total             1808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9005577_si_001.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4070006