#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/31/7213113.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7213113
loop_
_publ_author_name
'Haberhauer, Gebhard'
'Gleiter, Rolf'
'Irngartinger, Hermann'
'Oeser, Thomas'
'Rominger, Frank'
_publ_section_title
;
 Cyclic diynes with tetramethyldisilyl groups in the bridges. Syntheses
 and properties
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2093
_journal_paper_doi               10.1039/a904409d
_journal_year                    1999
_chemical_formula_sum            'C12 H20 Si2'
_chemical_formula_weight         220.46
_chemical_name_systematic
; 
 1,1,2,2-Tetramethyl-1,2-disilacyclodeca-4,8-diyne (8) 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1723(8)
_cell_length_b                   10.5020(8)
_cell_length_c                   12.9640(10)
_cell_measurement_temperature    200(2)
_cell_volume                     1384.94(19)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3206
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.956241
_exptl_absorpt_correction_T_min  0.858456
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_description       fragment
_exptl_crystal_F_000             480
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .27
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.126
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.100
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_obs          0.0228
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0470P)²+0.0071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0614
_refine_ls_wR_factor_obs         0.0607
_reflns_number_observed          1148
_reflns_number_total             1181
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904409dsup1.cif
_cod_data_source_block           gh1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.0071P] 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^)+(0.0470P)^2^+0.0071P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1384.9(2)
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               7213113
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
Si1 0.0436(2) 0.0256(2) 0.0274(2) -0.00066(13) -0.0044(2) -0.00371(15)
C1 0.0481(8) 0.0321(8) 0.0464(8) 0.0040(6) 0.0037(7) 0.0012(7)
C2 0.0345(7) 0.0393(8) 0.0359(7) 0.0045(7) -0.0001(6) 0.0045(6)
C3 0.0294(6) 0.0403(8) 0.0340(7) 0.0050(6) -0.0026(6) 0.0040(6)
C4 0.0365(8) 0.0425(8) 0.0349(8) 0.0028(6) -0.0082(6) -0.0071(6)
C5 0.0454(9) 0.0455(9) 0.0367(9) 0.0024(7) 0.0000(7) 0.0028(7)
C6 0.0895(14) 0.0333(9) 0.0497(10) -0.0073(8) -0.0121(10) -0.0098(10)
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
Si1 Si 0.97282(4) 0.29423(3) 0.66171(3) 0.03223(15) Uani 1 d
C1 C 0.9737(2) 0.76196(14) 0.69462(12) 0.0422(3) Uani 1 d
H1A H 1.0504(20) 0.7703(19) 0.6449(16) 0.053(5) Uiso 1 d
H1B H 0.9167(23) 0.8335(24) 0.6866(17) 0.069(6) Uiso 1 d
C2 C 0.90688(13) 0.64240(14) 0.66892(11) 0.0366(3) Uani 1 d
C3 C 0.86532(13) 0.53769(14) 0.65290(11) 0.0346(3) Uani 1 d
C4 C 0.82881(15) 0.40510(15) 0.63494(12) 0.0380(4) Uani 1 d
H4A H 0.8037(19) 0.3954(17) 0.5696(17) 0.047(5) Uiso 1 d
H4B H 0.7558(22) 0.3820(20) 0.6800(17) 0.063(6) Uiso 1 d
C5 C 1.1161(2) 0.3469(2) 0.58210(13) 0.0425(4) Uani 1 d
H5A H 1.0920(16) 0.3548(16) 0.5119(15) 0.045(4) Uiso 1 d
H5B H 1.1849(23) 0.2888(23) 0.5841(18) 0.066(6) Uiso 1 d
H5C H 1.1412(23) 0.4281(24) 0.6039(18) 0.065(6) Uiso 1 d
C6 C 0.9198(3) 0.1303(2) 0.6222(2) 0.0575(5) Uani 1 d
H6A H 0.8375(27) 0.1040(25) 0.6687(20) 0.083(8) Uiso 1 d
H6B H 0.9800(26) 0.0781(25) 0.6301(19) 0.074(7) Uiso 1 d
H6C H 0.8908(24) 0.1253(23) 0.5494(23) 0.082(7) Uiso 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'
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_3
C5 Si1 C6 110.16(10) .
C5 Si1 C4 108.57(7) .
C6 Si1 C4 106.90(10) .
C5 Si1 Si1 110.71(6) 3_756
C6 Si1 Si1 109.45(6) 3_756
C4 Si1 Si1 110.98(5) 3_756
C2 C1 C1 112.01(10) 3_756
C3 C2 C1 172.11(15) .
C2 C3 C4 173.94(14) .
C3 C4 Si1 111.02(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C5 1.869(2) .
Si1 C6 1.875(2) .
Si1 C4 1.903(2) .
Si1 Si1 2.3550(7) 3_756
C1 C2 1.466(2) .
C1 C1 1.533(3) 3_756
C2 C3 1.196(2) .
C3 C4 1.460(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 15835932
