#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:00:03 +0100 (lun 21 de mar de 2016) $
#$Revision: 178589 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/00/4070006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4070006
loop_
_publ_author_name
'Troegel, Dennis'
'Möller, Frank'
'Burschka, Christian'
'Tacke, Reinhold'
_publ_section_title
;
 Synthesis and Characterization of New Trifunctional Tetraorganylsilanes
 of the Formula Types MeSi(CH2X)3, MeSi(CH2X)2CH2X′, and
 MeSi(CH2X)(CH2X′)CH2X′′
;
_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
_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'
_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/[σ²(Fo²)+(0.0317P)²+0.2428P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si Si 0.72832(3) 0.24047(3) 0.90105(2) 0.01220(9) Uani 1 1 d .
O2 O 1.08805(9) 0.31044(9) 0.99505(6) 0.01802(16) Uani 1 1 d .
H2 H 1.154(2) 0.3543(17) 1.0461(12) 0.027 Uiso 1 1 d .
O3 O 0.68673(10) 0.55000(8) 0.82872(6) 0.01668(15) Uani 1 1 d .
H3 H 0.6788(19) 0.6054(17) 0.7766(12) 0.025 Uiso 1 1 d .
O1 O 0.34289(10) 0.21339(11) 0.86701(7) 0.02531(19) Uani 1 1 d .
H1 H 0.258(2) 0.2336(18) 0.8914(14) 0.038 Uiso 1 1 d .
C4 C 0.78342(14) 0.04930(12) 0.83770(9) 0.0215(2) Uani 1 1 d .
H4A H 0.7825 -0.0335 0.8922 0.032 Uiso 1 1 calc R
H4B H 0.9050 0.0552 0.8158 0.032 Uiso 1 1 calc R
H4C H 0.6912 0.0275 0.7724 0.032 Uiso 1 1 calc R
C3 C 0.72750(13) 0.39537(11) 0.78921(7) 0.01588(19) Uani 1 1 d .
H3A H 0.8489 0.3972 0.7650 0.019 Uiso 1 1 calc R
H3B H 0.6346 0.3682 0.7242 0.019 Uiso 1 1 calc R
C2 C 0.90717(13) 0.29031(12) 1.02821(8) 0.01553(19) Uani 1 1 d .
H2A H 0.8712 0.3867 1.0626 0.019 Uiso 1 1 calc R
H2B H 0.9130 0.2064 1.0836 0.019 Uiso 1 1 calc R
C1 C 0.49910(13) 0.23867(11) 0.95531(8) 0.0165(2) Uani 1 1 d .
H1A H 0.5018 0.1560 1.0114 0.020 Uiso 1 1 calc R
H1B H 0.4831 0.3385 0.9921 0.020 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si 0.00921(15) 0.01424(14) 0.01326(14) -0.00013(8) 0.00220(10) 0.00066(8)
O2 0.0095(3) 0.0276(4) 0.0171(3) -0.0056(3) 0.0025(2) -0.0028(3)
O3 0.0202(3) 0.0155(3) 0.0134(3) 0.0009(2) 0.0000(3) 0.0013(3)
O1 0.0096(4) 0.0443(5) 0.0215(4) -0.0152(3) 0.0011(3) -0.0010(3)
C4 0.0191(5) 0.0184(5) 0.0275(5) -0.0036(4) 0.0055(4) 0.0026(4)
C3 0.0173(4) 0.0177(4) 0.0126(4) -0.0009(3) 0.0024(3) 0.0007(3)
C2 0.0104(4) 0.0221(4) 0.0144(4) 0.0018(3) 0.0031(3) 0.0003(3)
C1 0.0105(4) 0.0235(5) 0.0154(4) -0.0032(3) 0.0017(3) -0.0021(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C4 Si C3 107.12(4)
C4 Si C1 113.24(4)
C3 Si C1 110.69(4)
C4 Si C2 111.19(5)
C3 Si C2 110.06(4)
C1 Si C2 104.57(4)
H2 O2 C2 107.3(10)
H3 O3 C3 106.2(10)
H1 O1 C1 106.1(13)
O3 C3 Si 112.29(6)
O2 C2 Si 109.87(6)
O1 C1 Si 112.37(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Si C4 1.8612(10)
Si C3 1.8763(9)
Si C1 1.8790(10)
Si C2 1.8792(10)
O2 H2 0.803(15)
O2 C2 1.4396(11)
O3 H3 0.776(15)
O3 C3 1.4413(11)
O1 H1 0.741(17)
O1 C1 1.4328(12)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
H3 O3 C3 Si -174.4(10)
C4 Si C3 O3 -179.81(6)
C1 Si C3 O3 56.29(7)
C2 Si C3 O3 -58.80(7)
H2 O2 C2 Si 164.5(10)
C4 Si C2 O2 63.03(8)
C3 Si C2 O2 -55.50(8)
C1 Si C2 O2 -174.42(6)
H1 O1 C1 Si -166.3(13)
C4 Si C1 O1 -62.99(8)
C3 Si C1 O1 57.32(8)
C2 Si C1 O1 175.80(7)
