#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:05:10 +0100 (vie 25 de mar de 2016) $
#$Revision: 180059 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050505.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_7050505
loop_
_publ_author_name
'Audrey Moores'
'Christian Defieber'
'Nicolas Mézailles'
'Nicole Maigrot'
'Louis Ricard'
'Pascal Le Floch'
_publ_section_title
;
 Siloxa-bridged-cyclophanes featuring benzene, thiophene and pyridine
 units
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              994
_journal_page_last               999
_journal_paper_doi               10.1039/b211045h
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C20 H32 O2 Si4'
_chemical_formula_weight         416.82
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.9270(10)
_cell_angle_beta                 71.7420(10)
_cell_angle_gamma                73.1410(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7122(2)
_cell_length_b                   12.4992(2)
_cell_length_c                   12.9229(3)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.0
_cell_volume                     1181.11(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full .981
_diffrn_measured_fraction_theta_max .981
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7700
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_correction_T_min  0.9492
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .411
_refine_diff_density_min         -.324
_refine_diff_density_rms         .047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         5298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0317
_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/[σ²(Fo²)+(0.0528P)²+0.3568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                4730
_reflns_number_total             5298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211045h.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1     '
_cod_database_code               7050505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.59188(4) 1.11661(3) 0.18033(3) 0.02061(10) Uani 1 1 d . . .
Si2 Si 0.71981(4) 1.24797(3) 0.28914(3) 0.02004(10) Uani 1 1 d . . .
Si3 Si 0.17944(4) 0.76436(3) 0.28130(3) 0.01836(10) Uani 1 1 d . . .
Si4 Si 0.03154(4) 0.63555(3) 0.18221(3) 0.01942(10) Uani 1 1 d . . .
O1 O 0.69877(13) 1.18516(9) 0.20800(8) 0.0300(2) Uani 1 1 d . . .
O2 O 0.08837(13) 0.73545(9) 0.20557(8) 0.0286(2) Uani 1 1 d . . .
C1 C 0.49554(16) 1.00468(11) 0.32285(11) 0.0201(2) Uani 1 1 d . . .
C2 C 0.34952(16) 1.04327(12) 0.39196(12) 0.0255(3) Uani 1 1 d . . .
H2 H 0.2942 1.1246 0.3618 0.031 Uiso 1 1 calc R . .
C3 C 0.28387(16) 0.96568(12) 0.50337(12) 0.0262(3) Uani 1 1 d . . .
H3 H 0.1845 0.9952 0.5476 0.031 Uiso 1 1 calc R . .
C4 C 0.35978(15) 0.84516(11) 0.55251(11) 0.0207(3) Uani 1 1 d . . .
C5 C 0.50261(16) 0.80520(12) 0.48227(11) 0.0246(3) Uani 1 1 d . . .
H5 H 0.5559 0.7232 0.5116 0.030 Uiso 1 1 calc R . .
C6 C 0.56855(16) 0.88304(12) 0.37024(12) 0.0245(3) Uani 1 1 d . . .
H6 H 0.6657 0.8527 0.3248 0.029 Uiso 1 1 calc R . .
C7 C 0.73608(19) 1.04011(13) 0.08307(12) 0.0309(3) Uani 1 1 d . . .
H7A H 0.7894 1.1001 0.0112 0.046 Uiso 1 1 calc R . .
H7B H 0.6753 1.0005 0.0620 0.046 Uiso 1 1 calc R . .
H7C H 0.8196 0.9794 0.1246 0.046 Uiso 1 1 calc R . .
C8 C 0.42794(19) 1.23012(14) 0.10664(13) 0.0362(3) Uani 1 1 d . . .
H8A H 0.3541 1.2697 0.1594 0.054 Uiso 1 1 calc R . .
H8B H 0.3655 1.1896 0.0879 0.054 Uiso 1 1 calc R . .
H8C H 0.4778 1.2910 0.0337 0.054 Uiso 1 1 calc R . .
C9 C 0.60047(18) 1.40463(12) 0.24862(13) 0.0317(3) Uani 1 1 d . . .
H9A H 0.6394 1.4514 0.1647 0.048 Uiso 1 1 calc R . .
H9B H 0.6153 1.4429 0.2959 0.048 Uiso 1 1 calc R . .
H9C H 0.4838 1.4023 0.2639 0.048 Uiso 1 1 calc R . .
C10 C 0.94129(17) 1.24903(13) 0.25984(14) 0.0307(3) Uani 1 1 d . . .
H10A H 1.0022 1.1658 0.2810 0.046 Uiso 1 1 calc R . .
H10B H 0.9586 1.2862 0.3071 0.046 Uiso 1 1 calc R . .
H10C H 0.9804 1.2957 0.1759 0.046 Uiso 1 1 calc R . .
C11 C 0.12999(15) 0.65864(11) 0.43941(11) 0.0194(2) Uani 1 1 d . . .
C12 C 0.24579(16) 0.56468(12) 0.49571(12) 0.0246(3) Uani 1 1 d . . .
H12 H 0.3580 0.5585 0.4559 0.030 Uiso 1 1 calc R . .
C13 C 0.20031(16) 0.47949(12) 0.60936(12) 0.0241(3) Uani 1 1 d . . .
H13 H 0.2822 0.4164 0.6449 0.029 Uiso 1 1 calc R . .
C14 C 0.03714(15) 0.48506(11) 0.67177(11) 0.0194(2) Uani 1 1 d . . .
C15 C -0.07739(16) 0.58157(12) 0.61586(12) 0.0254(3) Uani 1 1 d . . .
H15 H -0.1892 0.5894 0.6564 0.030 Uiso 1 1 calc R . .
C16 C -0.03256(16) 0.66596(12) 0.50324(11) 0.0248(3) Uani 1 1 d . . .
H16 H -0.1141 0.7303 0.4686 0.030 Uiso 1 1 calc R . .
C17 C 0.09791(19) 0.92359(12) 0.26594(13) 0.0309(3) Uani 1 1 d . . .
H17A H 0.1266 0.9773 0.1829 0.046 Uiso 1 1 calc R . .
H17B H 0.1458 0.9428 0.3136 0.046 Uiso 1 1 calc R . .
H17C H -0.0219 0.9350 0.2931 0.046 Uiso 1 1 calc R . .
C18 C 0.40452(16) 0.74327(13) 0.22281(12) 0.0295(3) Uani 1 1 d . . .
H18A H 0.4451 0.6609 0.2242 0.044 Uiso 1 1 calc R . .
H18B H 0.4583 0.7558 0.2718 0.044 Uiso 1 1 calc R . .
H18C H 0.4292 0.8019 0.1415 0.044 Uiso 1 1 calc R . .
C19 C 0.20600(19) 0.56915(14) 0.08947(13) 0.0344(3) Uani 1 1 d . . .
H19A H 0.2355 0.6322 0.0115 0.052 Uiso 1 1 calc R . .
H19B H 0.1742 0.5049 0.0809 0.052 Uiso 1 1 calc R . .
H19C H 0.3005 0.5352 0.1270 0.052 Uiso 1 1 calc R . .
C20 C -0.13804(18) 0.71472(13) 0.10269(13) 0.0300(3) Uani 1 1 d . . .
H20A H -0.2300 0.7510 0.1509 0.045 Uiso 1 1 calc R . .
H20B H -0.1743 0.6567 0.0876 0.045 Uiso 1 1 calc R . .
H20C H -0.0995 0.7784 0.0275 0.045 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si .0817 .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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 C7 107.16(6) . . ?
O1 Si1 C8 109.25(7) . . ?
C7 Si1 C8 111.03(7) . . ?
O1 Si1 C1 108.92(5) . . ?
C7 Si1 C1 111.18(6) . . ?
C8 Si1 C1 109.25(6) . . ?
O1 Si2 C10 107.20(6) . . ?
O1 Si2 C9 109.52(6) . . ?
C10 Si2 C9 110.67(7) . . ?
O1 Si2 C4 107.95(5) . 2_676 ?
C10 Si2 C4 111.29(6) . 2_676 ?
C9 Si2 C4 110.12(6) . 2_676 ?
O2 Si3 C17 107.32(6) . . ?
O2 Si3 C18 110.16(6) . . ?
C17 Si3 C18 110.01(7) . . ?
O2 Si3 C11 108.29(5) . . ?
C17 Si3 C11 110.79(6) . . ?
C18 Si3 C11 110.22(6) . . ?
O2 Si4 C20 107.89(6) . . ?
O2 Si4 C19 109.73(7) . . ?
C20 Si4 C19 109.13(7) . . ?
O2 Si4 C14 108.46(5) . 2_566 ?
C20 Si4 C14 111.17(6) . 2_566 ?
C19 Si4 C14 110.42(6) . 2_566 ?
Si1 O1 Si2 150.23(7) . . ?
Si4 O2 Si3 148.71(7) . . ?
C6 C1 C2 116.67(12) . . ?
C6 C1 Si1 123.17(10) . . ?
C2 C1 Si1 119.98(9) . . ?
C3 C2 C1 121.54(12) . . ?
C2 C3 C4 121.83(12) . . ?
C5 C4 C3 116.80(12) . . ?
C5 C4 Si2 123.61(10) . 2_676 ?
C3 C4 Si2 119.27(9) . 2_676 ?
C6 C5 C4 121.39(12) . . ?
C5 C6 C1 121.71(12) . . ?
C12 C11 C16 116.99(11) . . ?
C12 C11 Si3 123.26(10) . . ?
C16 C11 Si3 119.53(9) . . ?
C11 C12 C13 121.46(12) . . ?
C14 C13 C12 121.44(12) . . ?
C13 C14 C15 116.67(11) . . ?
C13 C14 Si4 122.60(10) . 2_566 ?
C15 C14 Si4 120.56(9) . 2_566 ?
C16 C15 C14 121.94(12) . . ?
C15 C16 C11 121.45(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6339(10) . ?
Si1 C7 1.8555(14) . ?
Si1 C8 1.8572(15) . ?
Si1 C1 1.8712(13) . ?
Si2 O1 1.6362(9) . ?
Si2 C10 1.8491(14) . ?
Si2 C9 1.8570(14) . ?
Si2 C4 1.8731(13) 2_676 ?
Si3 O2 1.6375(9) . ?
Si3 C17 1.8510(13) . ?
Si3 C18 1.8528(14) . ?
Si3 C11 1.8740(13) . ?
Si4 O2 1.6368(9) . ?
Si4 C20 1.8513(14) . ?
Si4 C19 1.8537(15) . ?
Si4 C14 1.8727(13) 2_566 ?
C1 C6 1.3986(18) . ?
C1 C2 1.3998(18) . ?
C2 C3 1.3852(19) . ?
C3 C4 1.3980(18) . ?
C4 C5 1.3971(18) . ?
C4 Si2 1.8731(13) 2_676 ?
C5 C6 1.3919(19) . ?
C11 C12 1.3958(18) . ?
C11 C16 1.3977(17) . ?
C12 C13 1.3975(18) . ?
C13 C14 1.3963(18) . ?
C14 C15 1.4001(18) . ?
C14 Si4 1.8727(13) 2_566 ?
C15 C16 1.3844(18) . ?
