#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:14:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179833 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/29/7012953.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_7012953
loop_
_publ_author_name
'Bassindale, Alan R.'
'Liu, Zhihua'
'MacKinnon, Iain A.'
'Taylor, Peter G.'
'Yang, Yuxing'
'Light, Mark E.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 A higher yielding route for T8 silsesquioxane cages and X-ray crystal
 structures of some novel spherosilicates
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2945
_journal_paper_doi               10.1039/b302950f
_journal_year                    2003
_chemical_formula_sum            'C16 H36 O6 Si4'
_chemical_formula_weight         436.81
_chemical_name_systematic
; 
PG Taylor
;
_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                96.541(8)
_cell_angle_beta                 91.269(7)
_cell_angle_gamma                99.439(7)
_cell_formula_units_Z            2
_cell_length_a                   9.9881(13)
_cell_length_b                   10.8183(14)
_cell_length_c                   10.9540(18)
_cell_measurement_temperature    120(2)
_cell_volume                     1159.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.2177
_diffrn_reflns_av_sigmaI/netI    0.2690
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10942
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_correction_T_min  0.9722
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.2189
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0533P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.2024
_reflns_number_gt                1619
_reflns_number_total             3921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302950f.txt
_cod_data_source_block           s92_b
_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               7012953
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
C1 C 0.0886(7) 0.7969(6) 0.7397(6) 0.0324(19) Uani 1 1 d . . .
H1A H 0.1878 0.8096 0.7286 0.039 Uiso 1 1 calc R . .
H1B H 0.0439 0.7605 0.6591 0.039 Uiso 1 1 calc R . .
C2 C 0.0486(8) 0.9261(7) 0.7727(6) 0.041(2) Uani 1 1 d . . .
H2 H -0.0477 0.9114 0.7981 0.049 Uiso 1 1 calc R . .
C3 C 0.0517(8) 0.9966(7) 0.6616(7) 0.056(2) Uani 1 1 d . . .
H3A H 0.1446 1.0121 0.6333 0.085 Uiso 1 1 calc R . .
H3B H 0.0208 1.0774 0.6835 0.085 Uiso 1 1 calc R . .
H3C H -0.0084 0.9463 0.5958 0.085 Uiso 1 1 calc R . .
C4 C 0.1322(9) 1.0044(7) 0.8793(7) 0.061(3) Uani 1 1 d . . .
H4A H 0.2275 1.0218 0.8574 0.091 Uiso 1 1 calc R . .
H4B H 0.1249 0.9581 0.9514 0.091 Uiso 1 1 calc R . .
H4C H 0.0985 1.0842 0.8984 0.091 Uiso 1 1 calc R . .
C5 C 0.2424(7) 0.3568(6) 0.6863(6) 0.0330(18) Uani 1 1 d . . .
H5A H 0.3307 0.4148 0.6938 0.040 Uiso 1 1 calc R . .
H5B H 0.2610 0.2731 0.7030 0.040 Uiso 1 1 calc R . .
C6 C 0.1894(8) 0.3441(7) 0.5504(6) 0.042(2) Uani 1 1 d . . .
H6 H 0.0926 0.3010 0.5460 0.051 Uiso 1 1 calc R . .
C7 C 0.2683(8) 0.2634(7) 0.4675(6) 0.053(2) Uani 1 1 d . . .
H7A H 0.2328 0.2570 0.3825 0.080 Uiso 1 1 calc R . .
H7B H 0.2588 0.1789 0.4938 0.080 Uiso 1 1 calc R . .
H7C H 0.3644 0.3019 0.4725 0.080 Uiso 1 1 calc R . .
C8 C 0.1928(10) 0.4707(7) 0.5055(7) 0.066(3) Uani 1 1 d . . .
H8A H 0.2870 0.5145 0.5075 0.098 Uiso 1 1 calc R . .
H8B H 0.1392 0.5210 0.5588 0.098 Uiso 1 1 calc R . .
H8C H 0.1544 0.4591 0.4211 0.098 Uiso 1 1 calc R . .
C9 C 0.3974(7) 0.4117(6) 1.1478(6) 0.039(2) Uani 1 1 d . . .
H9A H 0.4712 0.4644 1.1091 0.046 Uiso 1 1 calc R . .
H9B H 0.4042 0.4415 1.2369 0.046 Uiso 1 1 calc R . .
C10 C 0.4251(7) 0.2770(6) 1.1319(7) 0.038(2) Uani 1 1 d . . .
H10 H 0.3449 0.2212 1.1606 0.046 Uiso 1 1 calc R . .
C11 C 0.5486(8) 0.2656(8) 1.2094(8) 0.062(3) Uani 1 1 d . . .
H11A H 0.5619 0.1773 1.2015 0.093 Uiso 1 1 calc R . .
H11B H 0.5352 0.2942 1.2957 0.093 Uiso 1 1 calc R . .
H11C H 0.6289 0.3180 1.1813 0.093 Uiso 1 1 calc R . .
C12 C 0.4452(9) 0.2309(8) 0.9985(7) 0.063(3) Uani 1 1 d . . .
H12A H 0.3645 0.2368 0.9484 0.095 Uiso 1 1 calc R . .
H12B H 0.4593 0.1429 0.9918 0.095 Uiso 1 1 calc R . .
H12C H 0.5248 0.2832 0.9692 0.095 Uiso 1 1 calc R . .
C13 C 0.2621(7) 0.8507(6) 1.1965(6) 0.0376(19) Uani 1 1 d . . .
H13A H 0.3199 0.8864 1.1325 0.045 Uiso 1 1 calc R . .
H13B H 0.2061 0.9143 1.2271 0.045 Uiso 1 1 calc R . .
C14 C 0.3565(9) 0.8296(7) 1.3055(7) 0.052(2) Uani 1 1 d . . .
H14 H 0.3970 0.7526 1.2796 0.063 Uiso 1 1 calc R . .
C15 C 0.4714(9) 0.9393(9) 1.3325(7) 0.075(3) Uani 1 1 d . . .
H15A H 0.4350 1.0148 1.3646 0.112 Uiso 1 1 calc R . .
H15B H 0.5185 0.9546 1.2568 0.112 Uiso 1 1 calc R . .
H15C H 0.5354 0.9199 1.3938 0.112 Uiso 1 1 calc R . .
C16 C 0.2755(9) 0.8056(8) 1.4166(7) 0.066(3) Uani 1 1 d . . .
H16A H 0.3371 0.8005 1.4862 0.099 Uiso 1 1 calc R . .
H16B H 0.2121 0.7258 1.3992 0.099 Uiso 1 1 calc R . .
H16C H 0.2245 0.8746 1.4372 0.099 Uiso 1 1 calc R . .
O1 O -0.1132(4) 0.6501(4) 0.8592(4) 0.0350(13) Uani 1 1 d . . .
O2 O 0.1187(5) 0.7260(4) 0.9824(4) 0.0357(13) Uani 1 1 d . . .
O3 O 0.2212(4) 0.5873(4) 1.1308(4) 0.0336(12) Uani 1 1 d . . .
O4 O 0.2207(5) 0.4193(4) 0.9376(4) 0.0353(13) Uani 1 1 d . . .
O5 O -0.0046(5) 0.3156(4) 0.8090(4) 0.0373(13) Uani 1 1 d . . .
O6 O 0.1032(4) 0.5511(4) 0.7942(4) 0.0324(12) Uani 1 1 d . . .
Si1 Si 0.0494(2) 0.67926(18) 0.84734(18) 0.0308(6) Uani 1 1 d . . .
Si2 Si 0.1373(2) 0.41232(18) 0.80820(17) 0.0305(6) Uani 1 1 d . . .
Si3 Si 0.2349(2) 0.44238(18) 1.08624(17) 0.0320(6) Uani 1 1 d . . .
Si4 Si 0.1486(2) 0.70958(18) 1.12495(17) 0.0324(6) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Si1 118.0(5) . . ?
C3 C2 C4 111.1(6) . . ?
C3 C2 C1 110.7(6) . . ?
C4 C2 C1 113.6(6) . . ?
C6 C5 Si2 119.2(5) . . ?
C8 C6 C7 110.5(6) . . ?
C8 C6 C5 111.7(6) . . ?
C7 C6 C5 111.2(6) . . ?
C10 C9 Si3 118.4(5) . . ?
C11 C10 C12 109.4(6) . . ?
C11 C10 C9 110.7(6) . . ?
C12 C10 C9 112.0(6) . . ?
C14 C13 Si4 115.4(5) . . ?
C16 C14 C15 112.1(7) . . ?
C16 C14 C13 110.5(7) . . ?
C15 C14 C13 110.7(6) . . ?
Si1 O1 Si3 143.7(3) . 2_567 ?
Si1 O2 Si4 153.3(3) . . ?
Si4 O3 Si3 151.9(3) . . ?
Si2 O4 Si3 152.5(3) . . ?
Si2 O5 Si4 144.2(3) . 2_567 ?
Si2 O6 Si1 152.1(3) . . ?
O2 Si1 O1 108.5(2) . . ?
O2 Si1 O6 108.3(2) . . ?
O1 Si1 O6 109.6(2) . . ?
O2 Si1 C1 112.9(3) . . ?
O1 Si1 C1 108.5(3) . . ?
O6 Si1 C1 109.1(3) . . ?
O6 Si2 O4 108.2(2) . . ?
O6 Si2 O5 108.4(2) . . ?
O4 Si2 O5 109.5(2) . . ?
O6 Si2 C5 112.6(3) . . ?
O4 Si2 C5 107.6(3) . . ?
O5 Si2 C5 110.4(3) . . ?
O1 Si3 O3 109.2(2) 2_567 . ?
O1 Si3 O4 108.6(3) 2_567 . ?
O3 Si3 O4 108.6(2) . . ?
O1 Si3 C9 108.5(3) 2_567 . ?
O3 Si3 C9 108.8(3) . . ?
O4 Si3 C9 113.1(3) . . ?
O3 Si4 O2 108.9(2) . . ?
O3 Si4 O5 108.1(2) . 2_567 ?
O2 Si4 O5 108.4(2) . 2_567 ?
O3 Si4 C13 109.6(3) . . ?
O2 Si4 C13 108.7(3) . . ?
O5 Si4 C13 113.1(3) 2_567 . ?
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
C1 C2 1.523(9) . ?
C1 Si1 1.833(6) . ?
C2 C3 1.506(9) . ?
C2 C4 1.510(9) . ?
C5 C6 1.553(9) . ?
C5 Si2 1.825(7) . ?
C6 C8 1.502(9) . ?
C6 C7 1.511(9) . ?
C9 C10 1.519(9) . ?
C9 Si3 1.838(7) . ?
C10 C11 1.512(9) . ?
C10 C12 1.518(9) . ?
C13 C14 1.565(9) . ?
C13 Si4 1.830(7) . ?
C14 C16 1.501(10) . ?
C14 C15 1.507(10) . ?
O1 Si1 1.614(5) . ?
O1 Si3 1.614(5) 2_567 ?
O2 Si1 1.611(5) . ?
O2 Si4 1.618(4) . ?
O3 Si4 1.616(4) . ?
O3 Si3 1.617(4) . ?
O4 Si2 1.616(4) . ?
O4 Si3 1.619(4) . ?
O5 Si2 1.618(5) . ?
O5 Si4 1.622(5) 2_567 ?
O6 Si2 1.615(4) . ?
O6 Si1 1.620(4) . ?
Si3 O1 1.614(5) 2_567 ?
Si4 O5 1.622(5) 2_567 ?
