#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:50:55 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/88/4088832.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_4088832
loop_
_publ_author_name
'Walewska, Małgorzata'
'Hlina, Johann'
'Baumgartner, Judith'
'Müller, Thomas'
'Marschner, Christoph'
_publ_section_title
;
 Basic Reactivity Pattern of a Cyclic Disilylated Germylene.
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              2728
_journal_page_last               2737
_journal_paper_doi               10.1021/acs.organomet.6b00482
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C32 H96 Ge2 Si16 Te2'
_chemical_formula_weight         1330.91
_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_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                102.80(3)
_cell_angle_beta                 98.99(3)
_cell_angle_gamma                109.42(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7437(19)
_cell_length_b                   12.745(3)
_cell_length_c                   14.836(3)
_cell_measurement_reflns_used    7395
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.543
_cell_measurement_theta_min      4.590
_cell_volume                     1640.6(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SMART APEX'
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11359
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_T_max  0.7036
_exptl_absorpt_correction_T_min  0.5267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.685
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.418
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         6244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.418
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0035P)²+14.8201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                6012
_reflns_number_total             6244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00482_si_002.cif
_cod_data_source_block           7c_932j
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1640.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4088832
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
Te1 Te 0.68045(6) 0.51496(5) 0.46219(4) 0.01389(15) Uani 1 1 d .
Ge1 Ge 0.40240(9) 0.47492(7) 0.37670(6) 0.0128(2) Uani 1 1 d .
Si1 Si 0.3727(2) 0.61943(19) 0.29878(15) 0.0141(4) Uani 1 1 d .
Si2 Si 0.3364(2) 0.5159(2) 0.13950(16) 0.0164(5) Uani 1 1 d .
Si3 Si 0.1916(3) 0.3197(2) 0.11419(16) 0.0180(5) Uani 1 1 d .
Si4 Si 0.2768(2) 0.28310(19) 0.25740(15) 0.0136(4) Uani 1 1 d .
Si5 Si 0.5820(2) 0.79310(19) 0.32395(16) 0.0173(5) Uani 1 1 d .
Si6 Si 0.1635(2) 0.6696(2) 0.31728(16) 0.0182(5) Uani 1 1 d .
Si7 Si 0.4380(3) 0.1831(2) 0.22759(17) 0.0189(5) Uani 1 1 d .
Si8 Si 0.0671(3) 0.1658(2) 0.29773(17) 0.0203(5) Uani 1 1 d .
C1 C 0.5288(9) 0.5221(8) 0.1247(6) 0.0202(18) Uani 1 1 d .
H1A H 0.5176 0.4678 0.0633 0.030 Uiso 1 1 calc R
H1B H 0.5774 0.5004 0.1766 0.030 Uiso 1 1 calc R
H1C H 0.5907 0.6013 0.1266 0.030 Uiso 1 1 calc R
C2 C 0.2469(11) 0.5722(8) 0.0482(6) 0.027(2) Uani 1 1 d .
H2A H 0.3093 0.6538 0.0578 0.040 Uiso 1 1 calc R
H2B H 0.1465 0.5658 0.0558 0.040 Uiso 1 1 calc R
H2C H 0.2384 0.5259 -0.0162 0.040 Uiso 1 1 calc R
C3 C -0.0177(10) 0.2873(9) 0.0809(7) 0.032(2) Uani 1 1 d .
H3A H -0.0397 0.3225 0.0309 0.048 Uiso 1 1 calc R
H3B H -0.0478 0.3198 0.1373 0.048 Uiso 1 1 calc R
H3C H -0.0736 0.2029 0.0575 0.048 Uiso 1 1 calc R
C4 C 0.2280(11) 0.2332(8) 0.0056(6) 0.028(2) Uani 1 1 d .
H4A H 0.1698 0.1500 -0.0066 0.042 Uiso 1 1 calc R
H4B H 0.3353 0.2472 0.0172 0.042 Uiso 1 1 calc R
H4C H 0.1979 0.2575 -0.0500 0.042 Uiso 1 1 calc R
C5 C 0.7658(9) 0.7739(7) 0.3334(7) 0.0223(19) Uani 1 1 d .
H5A H 0.8476 0.8500 0.3480 0.033 Uiso 1 1 calc R
H5B H 0.7643 0.7232 0.2726 0.033 Uiso 1 1 calc R
H5C H 0.7816 0.7386 0.3844 0.033 Uiso 1 1 calc R
C6 C 0.5900(10) 0.9083(8) 0.4299(6) 0.0252(19) Uani 1 1 d .
H6A H 0.5897 0.8789 0.4856 0.038 Uiso 1 1 calc R
H6B H 0.5023 0.9292 0.4168 0.038 Uiso 1 1 calc R
H6C H 0.6821 0.9773 0.4430 0.038 Uiso 1 1 calc R
C7 C 0.5524(10) 0.8466(8) 0.2168(7) 0.026(2) Uani 1 1 d .
H7A H 0.4525 0.8501 0.2047 0.038 Uiso 1 1 calc R
H7B H 0.5601 0.7930 0.1609 0.038 Uiso 1 1 calc R
H7C H 0.6292 0.9243 0.2289 0.038 Uiso 1 1 calc R
C8 C 0.1726(11) 0.7325(9) 0.4446(7) 0.033(2) Uani 1 1 d .
H8A H 0.2627 0.8040 0.4724 0.049 Uiso 1 1 calc R
H8B H 0.1767 0.6762 0.4795 0.049 Uiso 1 1 calc R
H8C H 0.0830 0.7503 0.4491 0.049 Uiso 1 1 calc R
C9 C 0.1607(11) 0.7817(8) 0.2541(7) 0.029(2) Uani 1 1 d .
H9A H 0.0686 0.7967 0.2551 0.044 Uiso 1 1 calc R
H9B H 0.1638 0.7528 0.1878 0.044 Uiso 1 1 calc R
H9C H 0.2483 0.8540 0.2863 0.044 Uiso 1 1 calc R
C10 C -0.0204(10) 0.5416(9) 0.2632(8) 0.037(2) Uani 1 1 d .
H10A H -0.0229 0.4810 0.2943 0.055 Uiso 1 1 calc R
H10B H -0.0307 0.5107 0.1948 0.055 Uiso 1 1 calc R
H10C H -0.1035 0.5666 0.2723 0.055 Uiso 1 1 calc R
C11 C 0.5997(9) 0.2689(8) 0.1869(7) 0.0248(19) Uani 1 1 d .
H11A H 0.6574 0.3436 0.2359 0.037 Uiso 1 1 calc R
H11B H 0.5619 0.2829 0.1273 0.037 Uiso 1 1 calc R
H11C H 0.6647 0.2254 0.1762 0.037 Uiso 1 1 calc R
C12 C 0.5086(10) 0.1494(8) 0.3374(6) 0.026(2) Uani 1 1 d .
H12A H 0.5819 0.1139 0.3264 0.039 Uiso 1 1 calc R
H12B H 0.4243 0.0951 0.3532 0.039 Uiso 1 1 calc R
H12C H 0.5567 0.2214 0.3905 0.039 Uiso 1 1 calc R
C13 C 0.3300(10) 0.0413(8) 0.1306(7) 0.028(2) Uani 1 1 d .
H13A H 0.3974 0.0008 0.1169 0.041 Uiso 1 1 calc R
H13B H 0.2885 0.0569 0.0727 0.041 Uiso 1 1 calc R
H13C H 0.2478 -0.0075 0.1518 0.041 Uiso 1 1 calc R
C14 C 0.1189(11) 0.1084(8) 0.3978(7) 0.033(2) Uani 1 1 d .
H14A H 0.1961 0.1721 0.4502 0.050 Uiso 1 1 calc R
H14B H 0.1582 0.0486 0.3753 0.050 Uiso 1 1 calc R
H14C H 0.0298 0.0744 0.4205 0.050 Uiso 1 1 calc R
C15 C -0.0462(11) 0.0376(8) 0.1898(7) 0.033(2) Uani 1 1 d .
H15A H -0.1198 -0.0218 0.2087 0.049 Uiso 1 1 calc R
H15B H 0.0210 0.0048 0.1623 0.049 Uiso 1 1 calc R
H15C H -0.0987 0.0629 0.1424 0.049 Uiso 1 1 calc R
C16 C -0.0522(10) 0.2468(9) 0.3307(7) 0.033(2) Uani 1 1 d .
H16A H -0.1333 0.1992 0.3534 0.049 Uiso 1 1 calc R
H16B H -0.0955 0.2649 0.2748 0.049 Uiso 1 1 calc R
H16C H 0.0088 0.3193 0.3814 0.049 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 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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
Ge1 Te1 Ge1 88.12(4) 2_666 .
Si1 Ge1 Si4 107.35(8) . .
Si1 Ge1 Te1 115.40(6) . 2_666
Si4 Ge1 Te1 113.58(7) . 2_666
Si1 Ge1 Te1 115.34(7) . .
Si4 Ge1 Te1 112.94(7) . .
Te1 Ge1 Te1 91.88(4) 2_666 .
Si2 Si1 Si5 103.85(12) . .
Si2 Si1 Si6 110.18(12) . .
Si5 Si1 Si6 107.99(12) . .
Si2 Si1 Ge1 99.49(10) . .
Si5 Si1 Ge1 119.10(11) . .
Si6 Si1 Ge1 115.06(11) . .
C2 Si2 C1 110.9(4) . .
C2 Si2 Si3 109.6(3) . .
C1 Si2 Si3 105.9(3) . .
C2 Si2 Si1 114.6(3) . .
C1 Si2 Si1 106.2(3) . .
Si3 Si2 Si1 109.32(12) . .
C4 Si3 C3 104.9(4) . .
C4 Si3 Si2 107.4(3) . .
C3 Si3 Si2 112.1(3) . .
C4 Si3 Si4 113.9(3) . .
C3 Si3 Si4 114.6(3) . .
Si2 Si3 Si4 103.89(12) . .
Si8 Si4 Si3 108.23(12) . .
Si8 Si4 Si7 110.23(12) . .
Si3 Si4 Si7 107.16(12) . .
Si8 Si4 Ge1 111.51(11) . .
Si3 Si4 Ge1 105.49(11) . .
Si7 Si4 Ge1 113.86(10) . .
C6 Si5 C5 111.3(4) . .
C6 Si5 C7 107.0(4) . .
C5 Si5 C7 106.3(4) . .
C6 Si5 Si1 110.4(3) . .
C5 Si5 Si1 114.2(3) . .
C7 Si5 Si1 107.3(3) . .
C8 Si6 C9 107.9(5) . .
C8 Si6 C10 108.2(5) . .
C9 Si6 C10 107.2(5) . .
C8 Si6 Si1 112.2(3) . .
C9 Si6 Si1 108.8(3) . .
C10 Si6 Si1 112.4(3) . .
C12 Si7 C11 109.9(4) . .
C12 Si7 C13 108.1(4) . .
C11 Si7 C13 107.8(4) . .
C12 Si7 Si4 109.8(3) . .
C11 Si7 Si4 111.8(3) . .
C13 Si7 Si4 109.4(3) . .
C16 Si8 C14 108.6(5) . .
C16 Si8 C15 108.5(5) . .
C14 Si8 C15 107.8(5) . .
C16 Si8 Si4 110.8(3) . .
C14 Si8 Si4 113.1(3) . .
C15 Si8 Si4 107.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 Ge1 2.6301(11) 2_666
Te1 Ge1 2.6322(13) .
Ge1 Si1 2.451(2) .
Ge1 Si4 2.454(3) .
Ge1 Te1 2.6301(11) 2_666
Si1 Si2 2.345(3) .
Si1 Si5 2.365(3) .
Si1 Si6 2.367(3) .
Si2 C2 1.894(9) .
Si2 C1 1.899(8) .
Si2 Si3 2.336(3) .
Si3 C4 1.895(8) .
Si3 C3 1.899(9) .
Si3 Si4 2.360(3) .
Si4 Si8 2.349(3) .
Si4 Si7 2.363(3) .
Si5 C6 1.871(9) .
Si5 C5 1.874(8) .
Si5 C7 1.882(9) .
Si6 C8 1.856(9) .
Si6 C9 1.879(10) .
Si6 C10 1.882(10) .
Si7 C12 1.863(9) .
Si7 C11 1.868(9) .
Si7 C13 1.885(9) .
Si8 C16 1.846(9) .
Si8 C14 1.868(10) .
Si8 C15 1.881(9) .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
Ge1 Te1 Ge1 Si1 119.37(7) 2_666 .
Ge1 Te1 Ge1 Si4 -116.65(7) 2_666 .
Ge1 Te1 Ge1 Te1 0.0 2_666 2_666
Si4 Ge1 Si1 Si2 -23.89(11) . .
Te1 Ge1 Si1 Si2 -151.66(8) 2_666 .
Te1 Ge1 Si1 Si2 102.96(10) . .
Si4 Ge1 Si1 Si5 -135.65(12) . .
Te1 Ge1 Si1 Si5 96.58(12) 2_666 .
Te1 Ge1 Si1 Si5 -8.80(13) . .
Si4 Ge1 Si1 Si6 93.78(12) . .
Te1 Ge1 Si1 Si6 -33.99(12) 2_666 .
Te1 Ge1 Si1 Si6 -139.36(9) . .
Si5 Si1 Si2 C2 -75.5(4) . .
Si6 Si1 Si2 C2 39.9(4) . .
Ge1 Si1 Si2 C2 161.2(3) . .
Si5 Si1 Si2 C1 47.2(3) . .
Si6 Si1 Si2 C1 162.6(3) . .
Ge1 Si1 Si2 C1 -76.1(3) . .
Si5 Si1 Si2 Si3 161.10(12) . .
Si6 Si1 Si2 Si3 -83.47(15) . .
Ge1 Si1 Si2 Si3 37.80(13) . .
C2 Si2 Si3 C4 75.4(4) . .
C1 Si2 Si3 C4 -44.3(4) . .
Si1 Si2 Si3 C4 -158.3(3) . .
C2 Si2 Si3 C3 -39.4(5) . .
C1 Si2 Si3 C3 -159.0(4) . .
Si1 Si2 Si3 C3 86.9(4) . .
C2 Si2 Si3 Si4 -163.7(3) . .
C1 Si2 Si3 Si4 76.7(3) . .
Si1 Si2 Si3 Si4 -37.39(15) . .
C4 Si3 Si4 Si8 -104.8(4) . .
C3 Si3 Si4 Si8 16.1(4) . .
Si2 Si3 Si4 Si8 138.77(12) . .
C4 Si3 Si4 Si7 14.1(4) . .
C3 Si3 Si4 Si7 134.9(4) . .
Si2 Si3 Si4 Si7 -102.36(13) . .
C4 Si3 Si4 Ge1 135.8(4) . .
C3 Si3 Si4 Ge1 -103.4(4) . .
Si2 Si3 Si4 Ge1 19.30(13) . .
Si1 Ge1 Si4 Si8 -114.08(11) . .
Te1 Ge1 Si4 Si8 14.74(12) 2_666 .
Te1 Ge1 Si4 Si8 117.66(10) . .
Si1 Ge1 Si4 Si3 3.19(12) . .
Te1 Ge1 Si4 Si3 132.00(9) 2_666 .
Te1 Ge1 Si4 Si3 -125.07(9) . .
Si1 Ge1 Si4 Si7 120.41(11) . .
Te1 Ge1 Si4 Si7 -110.78(10) 2_666 .
Te1 Ge1 Si4 Si7 -7.85(13) . .
Si2 Si1 Si5 C6 160.6(3) . .
Si6 Si1 Si5 C6 43.7(3) . .
Ge1 Si1 Si5 C6 -90.0(3) . .
Si2 Si1 Si5 C5 -73.1(3) . .
Si6 Si1 Si5 C5 169.9(3) . .
Ge1 Si1 Si5 C5 36.2(3) . .
Si2 Si1 Si5 C7 44.4(3) . .
Si6 Si1 Si5 C7 -72.6(3) . .
Ge1 Si1 Si5 C7 153.7(3) . .
Si2 Si1 Si6 C8 171.6(4) . .
Si5 Si1 Si6 C8 -75.6(4) . .
Ge1 Si1 Si6 C8 60.1(4) . .
Si2 Si1 Si6 C9 -69.1(4) . .
Si5 Si1 Si6 C9 43.7(4) . .
Ge1 Si1 Si6 C9 179.5(3) . .
Si2 Si1 Si6 C10 49.4(4) . .
Si5 Si1 Si6 C10 162.2(4) . .
Ge1 Si1 Si6 C10 -62.0(4) . .
Si8 Si4 Si7 C12 -61.8(3) . .
Si3 Si4 Si7 C12 -179.3(3) . .
Ge1 Si4 Si7 C12 64.4(3) . .
Si8 Si4 Si7 C11 176.0(3) . .
Si3 Si4 Si7 C11 58.4(3) . .
Ge1 Si4 Si7 C11 -57.8(3) . .
Si8 Si4 Si7 C13 56.7(4) . .
Si3 Si4 Si7 C13 -60.9(4) . .
Ge1 Si4 Si7 C13 -177.1(3) . .
Si3 Si4 Si8 C16 -67.7(4) . .
Si7 Si4 Si8 C16 175.4(4) . .
Ge1 Si4 Si8 C16 47.9(4) . .
Si3 Si4 Si8 C14 170.1(4) . .
Si7 Si4 Si8 C14 53.2(4) . .
Ge1 Si4 Si8 C14 -74.3(4) . .
Si3 Si4 Si8 C15 51.0(4) . .
Si7 Si4 Si8 C15 -65.9(4) . .
Ge1 Si4 Si8 C15 166.6(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.366 0.993 0.925 10 1 ' '
2 0.504 0.133 0.991 7 1 ' '
3 0.513 0.883 0.019 8 1 ' '
4 0.649 0.025 0.081 9 1 ' '
