#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/83/2008352.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008352
loop_
_publ_author_name
'Moreno-Fuquen, Rodolfo'
'Jaramillo-Gómez, Luz Marina'
'Martín-Franco,  Jaime'
_publ_section_title
;(E)-Dimethyl
 4-isopropyl-3-[tris(trimethylsilyl)silylmethylene]-1,1-cyclohexanedicarboxylate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              630
_journal_page_last               632
_journal_paper_doi               10.1107/S010827019801378X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C23 H48 O4 Si4'
_chemical_formula_weight         500.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6682(9)
_cell_length_b                   33.169(2)
_cell_length_c                   9.9711(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.97
_cell_measurement_theta_min      9.89
_cell_volume                     3159.8(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Frenz, 1978)'
_computing_data_reduction        'VAXSDP (Frenz, 1978)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  VAXSDP
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6781
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        1.35
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       transparent_plates
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_restrained_S_obs      1.015
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_obs          0.0534
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0682P)²+2.6905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1799
_refine_ls_wR_factor_obs         0.1350
_reflns_number_observed          4289
_reflns_number_total             6402
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1141.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(Fo^2^)+(0.0682P)^2^+2.6905P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0682P)^2^+2.6905P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C23 H48 Si4 O4'
_cod_database_code               2008352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Si1 0.79425(9) 0.14935(2) 0.95526(8) 0.0419(2) Uani d . 1 . Si
Si2 0.70596(11) 0.10808(3) 0.76855(10) 0.0573(3) Uani d . 1 . Si
Si3 0.92530(11) 0.20193(3) 0.87766(11) 0.0651(3) Uani d . 1 . Si
Si4 0.61534(12) 0.17859(3) 1.05953(12) 0.0664(3) Uani d . 1 . Si
O1 0.5533(2) 0.03326(9) 1.2370(2) 0.0690(7) Uani d . 1 . O
O2 0.6699(3) 0.02188(12) 1.4401(3) 0.1060(13) Uani d . 1 . O
O3 0.7878(4) 0.02339(8) 1.0217(2) 0.0840(9) Uani d . 1 . O
O4 0.7942(3) -0.02628(7) 1.1702(2) 0.0591(6) Uani d . 1 . O
C1 0.9319(3) 0.09994(8) 1.1847(3) 0.0392(6) Uani d . 1 . C
C2 1.0632(3) 0.08787(9) 1.2808(3) 0.0447(7) Uani d . 1 . C
H2 1.1435 0.09353 1.2346 0.076 Uiso calc R 1 . H
C3 1.0617(3) 0.04231(9) 1.3072(3) 0.0467(7) Uani d . 1 . C
H31 1.0674 0.02803 1.2233 0.076 Uiso calc R 1 . H
H32 1.1431 0.03508 1.3722 0.076 Uiso calc R 1 . H
C4 0.9303(3) 0.02929(9) 1.3614(3) 0.0448(7) Uani d . 1 . C
H41 0.9257 0.04294 1.4466 0.076 Uiso calc R 1 . H
H42 0.9341 0.00050 1.3786 0.076 Uiso calc R 1 . H
C5 0.7983(3) 0.03920(9) 1.2599(3) 0.0389(6) Uani d . 1 . C
C6 0.7959(3) 0.08413(9) 1.2206(3) 0.0432(7) Uani d . 1 . C
H61 0.7228 0.08827 1.1436 0.076 Uiso calc R 1 . H
H62 0.7716 0.09983 1.2957 0.076 Uiso calc R 1 . H
C7 0.9358(3) 0.12409(8) 1.0782(3) 0.0407(6) Uani d . 1 . C
H7 1.0259 0.12953 1.0613 0.076 Uiso calc R 1 . H
C8 0.6680(3) 0.03028(10) 1.3250(3) 0.0482(7) Uani d . 1 . C
C9 0.4216(4) 0.02821(15) 1.2884(5) 0.0845(14) Uani d . 1 . C
H91 0.3478 0.0236 1.2140 0.076 Uiso calc R 1 . H
H92 0.4017 0.0521 1.336 0.076 Uiso calc R 1 . H
H93 0.4284 0.0056 1.349 0.076 Uiso calc R 1 . H
C10 0.7921(3) 0.01235(9) 1.1351(3) 0.0456(7) Uani d . 1 . C
C11 0.7917(5) -0.05551(12) 1.0633(4) 0.0787(12) Uani d . 1 . C
H111 0.794 -0.08216 1.1011 0.076 Uiso calc R 1 . H
H112 0.8716 -0.0516 1.0182 0.076 Uiso calc R 1 . H
H113 0.7076 -0.0522 0.9992 0.076 Uiso calc R 1 . H
C12 1.0812(4) 0.11369(10) 1.4128(3) 0.0559(8) Uani d . 1 . C
H12 0.9959(4) 0.11080(10) 1.4538(3) 0.076 Uiso calc R 1 . H
C13 1.2042(5) 0.10023(15) 1.5170(4) 0.0915(14) Uani d . 1 . C
H131 1.1877 0.0734 1.5466 0.076 Uiso calc R 1 . H
H132 1.2142 0.1182 1.5934 0.076 Uiso calc R 1 . H
H133 1.2882 0.1006 1.4767 0.076 Uiso calc R 1 . H
C14 1.0981(6) 0.15788(13) 1.3812(5) 0.096(2) Uani d . 1 . C
H141 1.0179 0.1669 1.3197 0.076 Uiso calc R 1 . H
H142 1.1809 0.1615 1.340 0.076 Uiso calc R 1 . H
H143 1.106 0.17324 1.4636 0.076 Uiso calc R 1 . H
C15 0.5458(4) 0.08058(14) 0.7979(5) 0.0912(14) Uani d . 1 . C
H151 0.4737 0.09962 0.810 0.076 Uiso calc R 1 . H
H152 0.5666 0.0643 0.8781 0.076 Uiso calc R 1 . H
H153 0.5142 0.0636 0.7213 0.076 Uiso calc R 1 . H
C16 0.8432(4) 0.07150(12) 0.7368(4) 0.0733(11) Uani d . 1 . C
H161 0.9230 0.08588 0.715 0.076 Uiso calc R 1 . H
H162 0.8068 0.0543 0.6623 0.076 Uiso calc R 1 . H
H163 0.8706 0.0555 0.8166 0.076 Uiso calc R 1 . H
C17 0.6556(7) 0.1389(2) 0.6122(5) 0.119(2) Uani d . 1 . C
H171 0.7363 0.1530 0.5910 0.076 Uiso calc R 1 . H
H172 0.5850 0.1581 0.6271 0.076 Uiso calc R 1 . H
H173 0.620 0.1216 0.5379 0.076 Uiso calc R 1 . H
C18 1.0697(6) 0.1793(2) 0.8004(7) 0.130(2) Uani d . 1 . C
H181 1.0314 0.1627 0.7249 0.076 Uiso calc R 1 . H
H182 1.1272 0.1631 0.8667 0.076 Uiso calc R 1 . H
H183 1.1253 0.2003 0.770 0.076 Uiso calc R 1 . H
C19 1.0072(8) 0.2327(2) 1.0197(6) 0.165(3) Uani d . 1 . C
H191 1.064 0.2159 1.0845 0.076 Uiso calc R 1 . H
H192 0.9360 0.2454 1.0622 0.076 Uiso calc R 1 . H
H193 1.065 0.2530 0.9870 0.076 Uiso calc R 1 . H
C20 0.8262(5) 0.2364(2) 0.7530(6) 0.117(2) Uani d . 1 . C
H201 0.7483 0.2474 0.7901 0.076 Uiso calc R 1 . H
H202 0.792 0.2218 0.6714 0.076 Uiso calc R 1 . H
H203 0.8862 0.2579 0.733 0.076 Uiso calc R 1 . H
C21 0.4792(5) 0.1445(2) 1.1054(6) 0.111(2) Uani d . 1 . C
H211 0.5186 0.1278 1.1801 0.076 Uiso calc R 1 . H
H212 0.4442 0.1279 1.0289 0.076 Uiso calc R 1 . H
H213 0.4039 0.1602 1.131 0.076 Uiso calc R 1 . H
C22 0.6940(7) 0.2024(2) 1.2218(6) 0.142(3) Uani d . 1 . C
H221 0.752 0.1832 1.2758 0.076 Uiso calc R 1 . H
H222 0.6210 0.2112 1.2703 0.076 Uiso calc R 1 . H
H223 0.749 0.2252 1.2033 0.076 Uiso calc R 1 . H
C23 0.5212(6) 0.2163(2) 0.9429(6) 0.129(2) Uani d . 1 . C
H231 0.5828 0.2384 0.932 0.076 Uiso calc R 1 . H
H232 0.4416 0.2261 0.9799 0.076 Uiso calc R 1 . H
H233 0.490 0.2040 0.8563 0.076 Uiso calc R 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 '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'
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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 12 2
2 -12 3
-3 6 4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C7 Si1 Si3 99.73(10) ?
C7 Si1 Si4 113.82(10) ?
Si3 Si1 Si4 107.94(5) ?
C7 Si1 Si2 113.14(10) ?
Si3 Si1 Si2 108.53(5) ?
Si4 Si1 Si2 112.63(5) ?
C15 Si2 C16 109.9(2) ?
C15 Si2 C17 106.5(3) ?
C16 Si2 C17 108.5(2) ?
C15 Si2 Si1 111.7(2) ?
C16 Si2 Si1 109.33(13) ?
C17 Si2 Si1 110.9(2) ?
C19 Si3 C20 107.1(3) ?
C19 Si3 C18 106.5(4) ?
C20 Si3 C18 108.5(3) ?
C19 Si3 Si1 110.5(2) ?
C20 Si3 Si1 115.5(2) ?
C18 Si3 Si1 108.3(2) ?
C21 Si4 C23 105.6(3) ?
C21 Si4 C22 104.9(3) ?
C23 Si4 C22 110.9(3) ?
C21 Si4 Si1 117.2(2) ?
C23 Si4 Si1 108.9(2) ?
C22 Si4 Si1 109.2(2) ?
C8 O1 C9 117.0(3) ?
C10 O4 C11 117.2(3) ?
C7 C1 C6 121.9(3) ?
C7 C1 C2 122.4(3) ?
C6 C1 C2 115.6(2) ?
C1 C2 C3 109.7(2) ?
C1 C2 C12 111.2(2) ?
C3 C2 C12 113.5(3) ?
C4 C3 C2 111.8(2) ?
C3 C4 C5 111.1(2) ?
C10 C5 C8 107.5(2) yes
C10 C5 C4 109.7(2) ?
C8 C5 C4 109.5(2) ?
C10 C5 C6 111.1(2) ?
C8 C5 C6 108.3(2) ?
C4 C5 C6 110.7(2) ?
C1 C6 C5 114.6(2) ?
C1 C7 Si1 132.6(2) yes
O2 C8 O1 123.7(3) ?
O2 C8 C5 124.6(3) ?
O1 C8 C5 111.7(2) ?
O3 C10 O4 123.2(3) ?
O3 C10 C5 126.2(3) ?
O4 C10 C5 110.6(2) ?
C14 C12 C13 109.2(3) ?
C14 C12 C2 111.0(3) ?
C13 C12 C2 113.0(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C7 . 1.888(3) yes
Si1 Si3 . 2.3551(12) yes
Si1 Si4 . 2.3590(13) yes
Si1 Si2 . 2.3625(13) yes
Si2 C15 . 1.859(4) ?
Si2 C16 . 1.861(4) ?
Si2 C17 . 1.866(4) ?
Si3 C19 . 1.825(5) ?
Si3 C20 . 1.845(4) ?
Si3 C18 . 1.854(5) ?
Si4 C21 . 1.845(5) ?
Si4 C23 . 1.850(5) ?
Si4 C22 . 1.856(6) ?
O1 C8 . 1.308(4) ?
O1 C9 . 1.453(4) ?
O2 C8 . 1.179(4) ?
O3 C10 . 1.183(4) ?
O4 C10 . 1.327(4) ?
O4 C11 . 1.438(4) ?
C1 C7 . 1.335(4) yes
C1 C6 . 1.509(4) ?
C1 C2 . 1.522(4) ?
C2 C3 . 1.535(4) ?
C2 C12 . 1.558(4) yes
C3 C4 . 1.518(4) ?
C4 C5 . 1.538(4) ?
C5 C10 . 1.524(4) ?
C5 C8 . 1.532(4) ?
C5 C6 . 1.540(4) ?
C12 C14 . 1.513(5) ?
C12 C13 . 1.521(5) ?
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
_geom_torsion_publ_flag
C7 Si1 Si2 C15 94.9(2) ?
Si3 Si1 Si2 C15 -155.4(2) ?
Si4 Si1 Si2 C15 -35.9(2) ?
C7 Si1 Si2 C16 -26.9(2) ?
Si3 Si1 Si2 C16 82.82(15) ?
Si4 Si1 Si2 C16 -157.73(15) ?
C7 Si1 Si2 C17 -146.5(3) ?
Si3 Si1 Si2 C17 -36.8(2) ?
Si4 Si1 Si2 C17 82.7(2) ?
C7 Si1 Si3 C19 -57.2(3) ?
Si4 Si1 Si3 C19 61.9(3) ?
Si2 Si1 Si3 C19 -175.8(3) ?
C7 Si1 Si3 C20 -179.0(3) ?
Si4 Si1 Si3 C20 -59.9(3) ?
Si2 Si1 Si3 C20 62.4(3) ?
C7 Si1 Si3 C18 59.1(3) ?
Si4 Si1 Si3 C18 178.2(2) ?
Si2 Si1 Si3 C18 -59.4(2) ?
C7 Si1 Si4 C21 -79.8(2) ?
Si3 Si1 Si4 C21 170.4(2) ?
Si2 Si1 Si4 C21 50.7(2) ?
C7 Si1 Si4 C23 160.4(3) ?
Si3 Si1 Si4 C23 50.7(2) ?
Si2 Si1 Si4 C23 -69.1(2) ?
C7 Si1 Si4 C22 39.2(3) ?
Si3 Si1 Si4 C22 -70.5(3) ?
Si2 Si1 Si4 C22 169.7(3) ?
C7 C1 C2 C3 -133.6(3) ?
C6 C1 C2 C3 48.7(3) ?
C7 C1 C2 C12 99.9(3) ?
C6 C1 C2 C12 -77.8(3) ?
C1 C2 C3 C4 -55.9(3) ?
C12 C2 C3 C4 69.2(3) ?
C2 C3 C4 C5 60.3(3) ?
C3 C4 C5 C10 68.9(3) ?
C3 C4 C5 C8 -173.3(3) ?
C3 C4 C5 C6 -54.1(3) ?
C7 C1 C6 C5 136.7(3) ?
C2 C1 C6 C5 -45.6(3) ?
C10 C5 C6 C1 -75.4(3) ?
C8 C5 C6 C1 166.8(2) ?
C4 C5 C6 C1 46.8(3) ?
C6 C1 C7 Si1 6.2(5) yes
C2 C1 C7 Si1 -171.3(2) ?
Si3 Si1 C7 C1 158.1(3) ?
Si4 Si1 C7 C1 43.5(3) ?
Si2 Si1 C7 C1 -86.8(3) ?
C9 O1 C8 O2 3.9(6) ?
C9 O1 C8 C5 -175.9(3) ?
C10 C5 C8 O2 127.6(4) ?
C4 C5 C8 O2 8.5(5) yes
C6 C5 C8 O2 -112.2(4) ?
C10 C5 C8 O1 -52.6(3) ?
C4 C5 C8 O1 -171.8(3) yes
C6 C5 C8 O1 67.5(3) ?
C11 O4 C10 O3 0.3(5) ?
C11 O4 C10 C5 -178.8(3) ?
C8 C5 C10 O3 119.3(4) ?
C4 C5 C10 O3 -121.8(4) ?
C6 C5 C10 O3 0.9(5) yes
C8 C5 C10 O4 -61.7(3) ?
C4 C5 C10 O4 57.3(3) ?
C6 C5 C10 O4 -180.0(2) yes
C1 C2 C12 C14 -61.9(4) ?
C3 C2 C12 C14 173.7(3) ?
C1 C2 C12 C13 175.0(3) ?
C3 C2 C12 C13 50.7(4) ?
