#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001328.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_2001328
loop_
_publ_author_name
'Abboud, K. A.'
'Smith, Jnr, D. W.'
'Wagener, K. B.'
_publ_section_title
;
 Structure of
 cyclo-1,1',4,4'-bis(1,1,3,3-tetramethyl-1,3-disiloxanediyl)dibenzene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1845
_journal_page_last               1848
_journal_paper_doi               10.1107/S0108270193002331
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H32 O2 Si4'
_chemical_formula_weight         416.8
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
; Cromer & Mann (1968) for non-H atoms and Stewart,
Davidson & Simpson (1965) for H atoms
;
_cell_angle_alpha                77.790(10)
_cell_angle_beta                 87.140(10)
_cell_angle_gamma                69.020(10)
_cell_formula_units_Z            1
_cell_length_a                   6.6160(10)
_cell_length_b                   8.6610(10)
_cell_length_c                   11.6930(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     611.21(14)
_diffrn_measurement_device       'Siemens P3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3102
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.25
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       Plates
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.29
_refine_ls_goodness_of_fit_obs   2.25
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2041
_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^F + 0.0004F]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0655
_reflns_number_observed          2041
_reflns_number_total             2837
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            st1046.cif
_cod_data_source_block           st1046_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^F + 0.0004F]^2^' 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^F +
0.0004F]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        611.20(10)
_cod_database_code               2001328
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Si .43516(14) .13160(9) .18326(6) .0522(4)
Si' .55715(13) .23819(9) .71208(6) .0492(3)
O .4279(5) -.0568(3) .2087(2) .093(2)
C1 .4702(5) .1857(3) .3264(2) .0472(11)
C2 .6705(6) .1537(5) .3742(3) .071(2)
C3 .6976(6) .1753(5) .4858(3) .0705(15)
C4 .5227(4) .2340(3) .5548(2) .0465(10)
C5 .3222(6) .2727(5) .5045(3) .072(2)
C6 .2961(6) .2498(5) .3939(3) .073(2)
C7 .1766(7) .2806(6) .1094(3) .087(2)
C8 .6624(8) .1365(6) .0876(3) .087(2)
C9 .3265(7) .4044(5) .7591(4) .079(2)
C10 .8086(7) .2721(6) .7358(4) .081(2)
H2 .793(6) .119(5) .335(3) .100(13)
H3 .838(6) .154(4) .511(3) .082(11)
H5 .203(6) .315(4) .543(3) .088(12)
H6 .167(6) .281(5) .367(3) .095(13)
H7a .169(6) .248(4) .049(3) .08
H7b .045(6) .274(4) .161(3) .08
H7c .175(6) .391(4) .097(3) .08
H8a .645(6) .123(4) .016(3) .08
H8b .683(6) .247(5) .074(3) .08
H8c .820(6) .047(4) .123(3) .08
H9a .345(6) .422(4) .830(3) .08
H9b .278(6) .497(4) .702(3) .08
H9c .200(6) .374(4) .759(3) .08
H10a .826(6) .278(4) .804(3) .08
H10b .951(6) .177(4) .713(3) .08
H10c .830(6) .351(5) .688(3) .08
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
O Si C1 108.67(12) yes
O Si C7 108.5(2) yes
C1 Si C7 110.2(2) yes
C1 Si C8 110.9(2) yes
C7 Si C8 110.0(2) yes
C8 Si O 108.5(2) yes
Oa Si' C4 108.40(13) yes
Oa Si' C9 108.9(2) yes
C4 Si' C9 111.1(2) yes
C4 Si' C10 110.7(2) yes
C9 Si' C10 109.5(2) yes
C10 Si' Oa 108.1(2) yes
Si O Si'a 156.0(2) yes
C2 C1 C6 115.7(3) yes
C2 C1 Si 122.5(2) no
C6 C1 Si 121.7(3) no
C3 C2 C1 122.4(3) no
C4 C3 C2 121.5(3) no
C5 C4 Si' 121.9(2) no
C5 C4 C3 115.7(3) yes
Si' C4 C3 122.0(2) no
C6 C5 C4 122.6(3) no
C1 C6 C5 121.9(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O Si 1.613(3) yes
C1 Si 1.877(3) yes
C7 Si 1.853(4) yes
C8 Si 1.836(5) yes
Oa Si' 1.618(2) yes
C4 Si' 1.874(3) yes
C9 Si 1.839(4) yes
C10 Si' 1.833(5) yes
C2 C1 1.375(5) no
C6 C1 1.377(4) no
C3 C2 1.386(5) no
C4 C3 1.381(4) no
C5 C4 1.376(5) no
C6 C5 1.377(5) no
H2 C2 0.90(4) no
H3 C3 0.93(4) no
H5 C5 0.89(4) no
H6 C6 0.85(4) no
H7a C7 0.82(4) no
H7b C7 1.05(4) no
H7c C7 0.93(4) no
H8a C8 0.89(4) no
H8b C8 1.00(4) no
H8c C8 1.09(3) no
H9a C9 0.90(4) no
H9b C9 0.90(3) no
H9c C9 0.96(5) no
H10a C10 0.83(4) no
H10b C10 1.07(3) no
H10c C10 0.83(4) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 11418631
