#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005511.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_2005511 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 2489 _journal_page_last 2491 _publ_section_title ; Bis(tert-butylthiolato-S)germanium-Imide Trimer ; _chemical_formula_iupac '[Ge3 (C4 H9 S)6 (N H3)]' _chemical_formula_sum 'C24 H57 Ge3 N3 S6' _chemical_formula_structural '(((CH3)3CS)2GeNH)3' _chemical_formula_weight 797.86 _symmetry_cell_setting Monoclinic _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.013(2) _cell_length_b 10.610(2) _cell_length_c 15.634(3) _cell_angle_alpha 90.00 _cell_angle_beta 103.08(3) _cell_angle_gamma 90.00 _cell_volume 1940.9(7) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.365 _cell_measurement_temperature 243(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ge1 1 0.23377(13) 0.53455(18) 0.30130(10) 0.0240(5) Ge2 1 0.25244(13) 0.57672(19) 0.09496(10) 0.0281(5) Ge3 1 0.47707(14) 0.6085(2) 0.25573(11) 0.0364(6) S1 1 0.1671(4) 0.3685(4) 0.3581(3) 0.0342(10) S2 1 0.2020(4) 0.6962(4) 0.3832(3) 0.0381(11) S3 1 0.2360(4) 0.3897(5) 0.0302(3) 0.0440(12) S4 1 0.1639(4) 0.7117(5) -0.0054(3) 0.0395(11) N1 1 0.1800(10) 0.5521(15) 0.1841(8) 0.037(4) H1A 1 0.1068 0.5482 0.1674 0.041 N2 1 0.3976(11) 0.6198(19) 0.1470(9) 0.050(5) H2A 1 0.4350 0.6522 0.1116 0.056 N3 1 0.3892(10) 0.5247(14) 0.3176(7) 0.026(3) H3A 1 0.4242 0.4755 0.3587 0.028 C1 1 0.1736(15) 0.2270(17) 0.2879(11) 0.036(4) C1A 1 0.160(2) 0.120(2) 0.3460(14) 0.065(6) H1AA 1 0.2218 0.1197 0.3969 0.078 H1AB 1 0.1592 0.0421 0.3147 0.078 H1AC 1 0.0887 0.1290 0.3640 0.078 C1B 1 0.076(2) 0.238(2) 0.204(1) 0.058(6) H1BA 1 0.0895 0.3088 0.1698 0.070 H1BB 1 0.0041 0.2481 0.2203 0.070 H1BC 1 0.0734 0.1622 0.1695 0.070 C1C 1 0.287(2) 0.220(2) 0.261(1) 0.051(5) H1CA 1 0.2932 0.2908 0.2240 0.061 H1CB 1 0.2908 0.1434 0.2299 0.061 H1CC 1 0.3479 0.2231 0.3127 0.061 C2 1 0.048(1) 0.699(2) 0.387(1) 0.042(5) C2A 1 0.027(2) 0.831(2) 0.409(2) 0.087(10) H2AA 1 0.0746 0.8518 0.4655 0.104 H2AB 1 -0.0516 0.8417 0.4105 0.104 H2AC 1 0.0457 0.8861 0.3653 0.104 C2B 1 -0.025(2) 0.662(2) 0.298(1) 0.062(6) H2BA 1 -0.0099 0.5761 0.2853 0.074 H2BB 1 -0.0073 0.7160 0.2535 0.074 H2BC 1 -0.1045 0.6711 0.2985 0.074 C2C 1 0.025(2) 0.609(2) 0.458(1) 0.065(6) H2CA 1 0.0391 0.5235 0.4422 0.078 H2CB 1 -0.0536 0.6165 0.4617 0.078 H2CC 1 0.0740 0.6292 0.5133 0.078 C3 1 0.295(2) 0.397(2) -0.069(1) 0.053(6) C3A 1 0.324(3) 0.260(3) -0.084(2) 0.129(15) H3AA 1 0.3834 0.2311 -0.0359 0.155 H3AB 1 0.3506 0.2533 -0.1377 0.155 H3AC 1 0.2576 0.2082 -0.0885 0.155 C3B 1 0.203(2) 0.437(3) -0.147(1) 0.080(9) H3BA 1 0.1391 0.3807 -0.1537 0.096 H3BB 1 0.2328 0.4343 -0.1992 0.096 H3BC 1 0.1791 0.5212 -0.1381 0.096 C3C 1 0.397(2) 0.484(3) -0.059(1) 0.080(9) H3CA 1 0.4547 0.4581 -0.0093 0.096 H3CB 1 0.3735 0.5684 -0.0509 0.096 H3CC 1 0.4265 0.4793 -0.1112 0.096 C4 1 0.181(1) 0.872(2) 0.041(1) 0.039(4) C4A 1 0.301(2) 0.917(2) 0.051(2) 0.069(7) H4AA 1 0.3519 0.8649 0.0922 0.082 H4AB 1 0.3073 1.0029 0.0715 0.082 H4AC 1 0.3215 0.9132 -0.0050 0.082 C4B 1 0.099(2) 0.951(2) -0.023(1) 0.059(6) H4BA 1 0.0225 0.9201 -0.0275 0.070 H4BB 1 0.1175 0.9463 -0.0794 0.070 H4BC 1 0.1034 1.0369 -0.0033 0.070 C4C 1 0.146(2) 0.874(2) 0.130(1) 0.068(7) H4CA 1 0.1984 0.8227 0.1718 0.082 H4CB 1 0.0701 0.8408 0.1232 0.082 H4CC 1 0.1483 0.9587 0.1519 0.082 S5 0.746(10) 0.4816(5) 0.8191(5) 0.2828(4) 0.0367(16) C5 0.746(10) 0.569(2) 0.850(2) 0.394(1) 0.035(6) C5A 0.746(10) 0.520(2) 0.978(3) 0.422(2) 0.056(7) H5AA 1 0.4402 0.9681 0.4210 0.067 H5AB 1 0.5286 1.0436 0.3811 0.067 H5AC 1 0.5606 1.0012 0.4797 0.067 C5B 0.746(10) 0.694(2) 0.869(3) 0.393(2) 0.050(8) H5BA 1 0.6994 0.9270 0.3469 0.060 H5BB 1 0.7269 0.7898 0.3827 0.060 H5BC 1 0.7335 0.9027 0.4484 0.060 C5C 0.746(10) 0.553(2) 0.750(3) 0.459(1) 0.043(7) H5CA 1 0.4731 0.7351 0.4530 0.052 H5CB 1 0.5865 0.7785 0.5173 0.052 H5CC 1 0.5899 0.6737 0.4472 0.052 S5' 0.254(10) 0.6292(9) 0.7140(14) 0.3211(9) 0.031(5) C5' 0.254(10) 0.561(6) 0.836(6) 0.377(5) 0.080 C5'C 0.254(10) 0.522(10) 0.795(12) 0.458(6) 0.080 C5'B 0.254(10) 0.657(7) 0.930(11) 0.398(7) 0.080 C5'A 0.254(10) 0.463(7) 0.880(12) 0.306(6) 0.080 S6 0.746(10) 0.6548(4) 0.5503(5) 0.2823(4) 0.041(2) C6 0.746(10) 0.659(1) 0.375(1) 0.278(1) 0.051(7) C6A 0.746(10) 0.636(2) 0.326(2) 0.364(2) 0.066(10) H6AA 1 0.5586 0.3438 0.3666 0.080 H6AB 1 0.6871 0.3665 0.4128 0.080 H6AC 1 0.6488 0.2366 0.3679 0.080 C6B 0.746(10) 0.780(2) 0.341(2) 0.274(2) 0.073(10) H6BA 1 0.8318 0.3693 0.3269 0.087 H6BB 1 0.7989 0.3811 0.2243 0.087 H6BC 1 0.7861 0.2514 0.2691 0.087 C6C 0.746(10) 0.558(1) 0.351(1) 0.202(1) 0.13(3) H6CA 1 0.4884 0.3762 0.2174 0.153 H6CB 1 0.5540 0.2626 0.1877 0.153 H6CC 1 0.5672 0.3982 0.1514 0.153 S6' 0.254(10) 0.554(1) 0.442(1) 0.201(1) 0.103(15) C6' 0.254(10) 0.649(1) 0.384(1) 0.281(1) 0.080 C6'C 0.254(10) 0.757(1) 0.467(1) 0.297(1) 0.080 C6'B 0.254(10) 0.603(1) 0.386(1) 0.365(1) 0.080 C6'A 0.254(10) 0.682(1) 0.239(1) 0.260(1) 0.080