#------------------------------------------------------------------------------ #$Date: 2025-08-23 00:36:08 +0100 (Sat, 23 Aug 2025) $ #$Revision: 301880 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/09/8100923.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_8100923 loop_ _publ_author_name 'Blachnik, Roger' 'Fehlker, Andreas' _publ_section_title ; Crystal structure of tetrakis-dibutylammonium hexathiodigermanate (IV), [(C~4~H~9~)~2~NH~2~]~4~[Ge~2~S~6~] ; _journal_issue 2 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 215 _journal_page_last 220 _journal_volume 216 _journal_year 2001 _chemical_formula_structural '[(C4H9)2NH2]4[Ge2S6]' _chemical_formula_sum 'C32 H80 Ge2 N4 S6' _chemical_formula_weight 858.54 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 67.09(3) _cell_angle_beta 86.46(3) _cell_angle_gamma 79.98(3) _cell_formula_units_Z 2 _cell_length_a 10.673(2) _cell_length_b 14.282(3) _cell_length_c 17.642(4) _cell_measurement_temperature 293(2) _cell_volume 2439.3(8) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.169 _cod_database_code 8100923 #BEGIN Tags that were not found in dictionaries: _diffrn_plate_number 235 _diffrn_plate_measurement_time 14min _diffrn_delta_phi 0.8 _diffrn_phi_max 188 #END Tags that were not found in dictionaries 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_Wyckoff_symbol _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ge1 Ge 0.92102(8) 0.57384(7) 0.42158(6) 0.0682(3) Uani 1 2 i d . . . Ge2 Ge 0.57693(8) 0.91843(7) 0.07674(6) 0.0684(3) Uani 1 2 i d . . . S3 S 0.7680(2) 0.92837(19) 0.10483(16) 0.0847(8) Uani 1 2 i d . . . S4 S 1.0021(2) 0.40243(18) 0.47067(15) 0.0801(7) Uani 1 2 i d . . . S5 S 0.7144(2) 0.6013(2) 0.41806(16) 0.0873(8) Uani 1 2 i d . . . S6 S 1.0053(2) 0.6606(2) 0.30599(15) 0.0840(8) Uani 1 2 i d . . . S7 S 0.5045(2) 0.78447(19) 0.16558(16) 0.0868(8) Uani 1 2 i d . . . S8 S 0.4398(2) 1.06852(18) 0.05479(15) 0.0778(7) Uani 1 2 i d . . . N1 N 0.7859(8) 0.6396(6) 0.1936(6) 0.090(2) Uani 1 2 i d . . . H1A H 0.7155 0.6875 0.1847 0.108 Uiso 1 2 i calc R . . H1B H 0.8345 0.6471 0.2301 0.108 Uiso 1 2 i calc R . . C11 C 0.7462(12) 0.5355(8) 0.2326(7) 0.107(4) Uani 1 2 i d . . . H11A H 0.7047 0.5297 0.2844 0.129 Uiso 1 2 i calc R . . H11B H 0.6841 0.5304 0.1971 0.129 Uiso 1 2 i calc R . . C12 C 0.8529(15) 0.4471(9) 0.2485(8) 0.138(5) Uani 1 2 i d . . . H12A H 0.9184 0.4521 0.2819 0.165 Uiso 1 2 i calc R . . H12B H 0.8905 0.4470 0.1970 0.165 Uiso 1 2 i calc R . . C13 C 0.795(2) 0.3481(13) 0.2944(12) 0.243(11) Uani 1 2 i d D . . H13A H 0.7685 0.3434 0.3491 0.292 Uiso 1 2 i calc R . . H13B H 0.7222 0.3476 0.2645 0.292 Uiso 1 2 i calc R . . C14 C 0.900(3) 0.2593(16) 0.2991(19) 0.39(2) Uani 1 2 i d D . . H14A H 0.8691 0.1953 0.3267 0.589 Uiso 1 2 i calc R . . H14B H 0.9714 0.2607 0.3290 0.589 Uiso 1 2 i calc R . . H14C H 0.9263 0.2657 0.2444 0.589 Uiso 1 2 i calc R . . C15 C 0.8555(11) 0.6617(9) 0.1166(8) 0.109(4) Uani 1 2 i d . . . H15A H 0.9348 0.6137 0.1262 0.131 Uiso 1 2 i calc R . . H15B H 0.8760 0.7307 0.0982 0.131 Uiso 1 2 i calc R . . C16 C 0.7808(14) 0.6539(10) 0.0492(8) 0.127(4) Uani 1 2 i d . . . H16A H 0.7630 0.5845 0.0650 0.152 Uiso 1 2 i calc R . . H16B H 0.7008 0.7012 0.0385 0.152 Uiso 1 2 i calc R . . C17 C 0.864(2) 0.6816(15) -0.0255(12) 0.203(9) Uani 1 2 i d D . . H17A H 0.8729 0.7535 -0.0436 0.243 Uiso 1 2 i calc R . . H17B H 0.9478 0.6405 -0.0109 0.243 Uiso 1 2 i calc R . . C18 C 0.811(4) 0.664(3) -0.0952(15) 0.39(2) Uani 1 2 i d D . . H18A H 0.8670 0.6830 -0.1415 0.591 Uiso 1 2 i calc R . . H18B H 0.7285 0.7057 -0.1106 0.591 Uiso 1 2 i calc R . . H18C H 0.8036 0.5928 -0.0780 0.591 Uiso 1 2 i calc R . . N2 N 0.7139(8) 0.8520(7) 0.3045(6) 0.107(3) Uani 1 2 i d . . . H2A H 0.7347 0.8661 0.2514 0.128 Uiso 1 2 i calc R . . H2B H 0.7152 0.7836 0.3295 0.128 Uiso 1 2 i calc R . . C21 C 0.5831(12) 0.9059(11) 0.3085(9) 0.128(4) Uani 1 2 i d . . . H21A H 0.5583 0.8845 0.3658 0.153 Uiso 1 2 i calc R . . H21B H 0.5259 0.8830 0.2812 0.153 Uiso 1 2 i calc R . . C22 C 0.5639(15) 1.0214(12) 0.2712(11) 0.156(6) Uani 1 2 i d . . . H22A H 0.5830 1.0451 0.2129 0.187 Uiso 1 2 i calc R . . H22B H 0.6204 1.0465 0.2973 0.187 Uiso 1 2 i calc R . . C23 C 0.423(2) 1.0632(18) 0.2840(19) 0.288(15) Uani 1 2 i d D . . H23A H 0.3687 1.0513 0.2479 0.346 Uiso 1 2 i calc R . . H23B H 0.3989 1.0266 0.3403 0.346 Uiso 1 2 i calc R . . C24 C 0.406(3) 1.178(2) 0.266(3) 0.43(3) Uani 1 2 i d D . . H24A H 0.3180 1.2036 0.2705 0.649 Uiso 1 2 i calc R . . H24B H 0.4344 1.2139 0.2108 0.649 Uiso 1 2 i calc R . . H24C H 0.4555 1.1893 0.3042 0.649 Uiso 1 2 i calc R . . C25 C 0.8120(12) 0.8821(11) 0.3443(10) 0.131(5) Uani 1 2 i d . . . H25A H 0.8937 0.8410 0.3423 0.157 Uiso 1 2 i calc R . . H25B H 0.8189 0.9537 0.3123 0.157 Uiso 1 2 i calc R . . C26 C 0.7858(15) 0.8697(11) 0.4303(9) 0.140(5) Uani 1 2 i d . . . H26A H 0.7792 0.7983 0.4632 0.168 Uiso 1 2 i calc R . . H26B H 0.7052 0.9116 0.4331 0.168 Uiso 1 2 i calc R . . C27 C 0.8899(19) 0.9010(16) 0.4645(14) 0.218(10) Uani 1 2 i d . . . H27A H 0.9695 0.8573 0.4625 0.261 Uiso 1 2 i calc R . . H27B H 0.8985 0.9713 0.4292 0.261 Uiso 1 2 i calc R . . C28 C 0.870(3) 0.895(2) 0.5489(19) 0.35(2) Uani 1 2 i d . . . H28A H 0.9413 0.9145 0.5664 0.524 Uiso 1 2 i calc R . . H28B H 0.8615 0.8258 0.5846 0.524 Uiso 1 2 i calc R . . H28C H 0.7938 0.9409 0.5512 0.524 Uiso 1 2 i calc R . . N3 N 0.2350(8) 0.8667(7) 0.0628(6) 0.108(3) Uani 1 2 i d D . . H3A H 0.3101 0.8465 0.0897 0.130 Uiso 1 2 i calc R . . H3B H 0.2364 0.9272 0.0202 0.130 Uiso 1 2 i calc R . . C31 C 0.1293(14) 0.8734(16) 0.1176(13) 0.207(10) Uani 1 2 i d . . . H31A H 0.0495 0.8747 0.0935 0.248 Uiso 1 2 i calc R . . H31B H 0.1414 0.8153 0.1701 0.248 Uiso 1 2 i calc R . . C32 C 0.130(2) 0.9673(16) 0.1278(15) 0.222(11) Uani 1 2 i d D . . H32A H 0.0653 1.0207 0.0931 0.266 Uiso 1 2 i calc R . . H32B H 0.2122 0.9893 0.1122 0.266 Uiso 1 2 i calc R . . C33 C 0.104(4) 0.9486(17) 0.2174(14) 0.525(18) Uani 1 2 i d D . . H33A H 0.1767 0.9051 0.2509 0.630 Uiso 1 2 i calc R . . H33B H 0.0308 0.9137 0.2357 0.630 Uiso 1 2 i calc R . . C34 C 0.078(3) 1.052(2) 0.2270(17) 0.317(19) Uani 1 2 i d D . . H34A H 0.0603 1.0413 0.2835 0.475 Uiso 1 2 i calc R . . H34B H 0.0064 1.0952 0.1934 0.475 Uiso 1 2 i calc R . . H34C H 0.1516 1.0858 0.2099 0.475 Uiso 1 2 i calc R . . C35 C 0.206(3) 0.7874(16) 0.0351(18) 0.29(2) Uani 1 2 i d D . . H35A H 0.1346 0.8179 -0.0033 0.346 Uiso 1 2 i calc R . . H35B H 0.1779 0.7323 0.0824 0.346 Uiso 1 2 i calc R . . C36 C 0.313(2) 0.741(3) -0.005(2) 0.293(18) Uani 1 2 i d D . . H36A H 0.3444 0.7974 -0.0497 0.351 Uiso 1 2 i calc R . . H36B H 0.3817 0.7078 0.0347 0.351 Uiso 1 2 i calc R . . C37 C 0.292(3) 0.664(3) -0.041(3) 0.33(2) Uani 1 2 i d D . . H37A H 0.2344 0.6957 -0.0875 0.390 Uiso 1 2 i calc R . . H37B H 0.2598 0.6057 0.0003 0.390 Uiso 1 2 i calc R . . C38 C 0.427(4) 0.633(4) -0.067(4) 0.52(4) Uani 1 2 i d D . . H38A H 0.4299 0.5757 -0.0823 0.776 Uiso 1 2 i calc R . . H38B H 0.4848 0.6144 -0.0213 0.776 Uiso 1 2 i calc R . . H38C H 0.4521 0.6903 -0.1123 0.776 Uiso 1 2 i calc R . . N4 N 0.2796(8) 0.5824(9) 0.3991(6) 0.130(4) Uani 1 2 i d D . . H4A H 0.2734 0.5398 0.4520 0.156 Uiso 1 2 i calc R . . H4B H 0.2108 0.5839 0.3714 0.156 Uiso 1 2 i calc R . . C41 C 0.2889(18) 0.6889(11) 0.3932(10) 0.269(16) Uani 1 2 i d D . . H41A H 0.2037 0.7285 0.3853 0.323 Uiso 1 2 i calc R . . H41B H 0.3373 0.7214 0.3445 0.323 Uiso 1 2 i calc R . . C42 C 0.3486(15) 0.6961(13) 0.4656(10) 0.177(7) Uani 1 2 i d D . . H42A H 0.4398 0.6752 0.4636 0.212 Uiso 1 2 i calc R . . H42B H 0.3180 0.6469 0.5156 0.212 Uiso 1 2 i calc R . . C43 C 0.324(2) 0.8032(14) 0.4719(15) 0.236(11) Uani 1 2 i d D . . H43A H 0.3332 0.8554 0.4175 0.283 Uiso 1 2 i calc R . . H43B H 0.2369 0.8161 0.4889 0.283 Uiso 1 2 i calc R . . C44 C 0.410(3) 0.816(2) 0.530(2) 0.342(19) Uani 1 2 i d . . . H44A H 0.3886 0.8843 0.5300 0.513 Uiso 1 2 i calc R . . H44B H 0.4972 0.8053 0.5136 0.513 Uiso 1 2 i calc R . . H44C H 0.4003 0.7665 0.5850 0.513 Uiso 1 2 i calc R . . C45 C 0.3972(12) 0.5472(16) 0.3623(11) 0.54(5) Uani 1 2 i d D . . H45A H 0.4702 0.5249 0.3989 0.648 Uiso 1 2 i calc R . . H45B H 0.4163 0.5982 0.3095 0.648 Uiso 1 2 i calc R . . C46 C 0.346(3) 0.4562(17) 0.3545(13) 0.35(2) Uani 1 2 i d D . . H46A H 0.4088 0.3938 0.3728 0.416 Uiso 1 2 i calc R . . H46B H 0.2683 0.4430 0.3854 0.416 Uiso 1 2 i calc R . . C47 C 0.322(3) 0.498(2) 0.2608(16) 0.40(2) Uani 1 2 i d D . . H47A H 0.2415 0.5443 0.2456 0.477 Uiso 1 2 i calc R . . H47B H 0.3898 0.5334 0.2302 0.477 Uiso 1 2 i calc R . . C48 C 0.319(5) 0.401(3) 0.246(3) 0.66(6) Uani 1 2 i d D . . H48A H 0.2852 0.4189 0.1917 0.997 Uiso 1 2 i calc R . . H48B H 0.2669 0.3584 0.2861 0.997 Uiso 1 2 i calc R . . H48C H 0.4042 0.3633 0.2494 0.997 Uiso 1 2 i calc R . . 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 Ge1 0.0420(5) 0.0781(6) 0.0531(6) 0.0084(5) -0.0094(4) -0.0059(4) Ge2 0.0467(5) 0.0738(6) 0.0571(6) 0.0082(4) -0.0151(5) -0.0133(4) S3 0.0519(13) 0.0986(18) 0.0702(16) 0.0100(13) -0.0192(12) -0.0212(13) S4 0.0691(14) 0.0779(15) 0.0678(16) -0.0020(12) -0.0151(13) -0.0031(12) S5 0.0443(12) 0.1070(19) 0.0709(17) 0.0072(14) -0.0077(12) -0.0066(12) S6 0.0541(13) 0.1005(18) 0.0601(15) 0.0120(13) -0.0092(12) -0.0158(13) S7 0.0574(13) 0.0822(16) 0.0788(17) 0.0183(13) -0.0111(13) -0.0173(12) S8 0.0677(14) 0.0803(16) 0.0649(15) -0.0071(12) -0.0135(13) -0.0043(12) N1 0.081(5) 0.088(6) 0.087(7) -0.021(5) -0.025(5) 0.001(5) C11 0.132(10) 0.097(8) 0.084(8) -0.018(7) 0.010(7) -0.037(8) C12 0.197(15) 0.084(8) 0.097(10) -0.009(7) 0.014(10) 0.002(9) C13 0.39(4) 0.108(12) 0.157(17) 0.008(12) 0.08(2) -0.032(18) C14 0.57(6) 0.128(18) 0.36(4) -0.02(2) 0.23(4) 0.01(3) C15 0.103(8) 0.108(9) 0.094(9) -0.015(7) 0.013(8) -0.021(7) C16 0.155(12) 0.125(10) 0.086(9) -0.026(8) 0.005(10) -0.022(9) C17 0.28(2) 0.209(19) 0.119(15) -0.038(14) 0.025(17) -0.109(19) C18 0.61(7) 0.43(5) 0.22(3) -0.14(3) 0.06(4) -0.26(5) N2 0.084(6) 0.128(8) 0.078(6) -0.006(6) 0.000(5) -0.021(6) C21 0.111(10) 0.147(12) 0.116(11) -0.044(10) 0.000(9) -0.012(9) C22 0.143(13) 0.140(13) 0.178(16) -0.069(13) -0.045(12) 0.032(10) C23 0.18(2) 0.22(2) 0.40(4) -0.11(3) -0.07(2) 0.112(19) C24 0.28(4) 0.33(4) 0.72(9) -0.29(6) -0.09(4) 0.14(3) C25 0.094(9) 0.147(12) 0.145(14) -0.047(11) -0.002(9) -0.021(8) C26 0.174(14) 0.120(11) 0.120(12) -0.046(10) -0.057(11) 0.011(10) C27 0.22(2) 0.22(2) 0.24(2) -0.11(2) -0.115(19) 0.003(16) C28 0.48(5) 0.31(3) 0.31(4) -0.20(3) -0.18(4) 0.04(3) N3 0.068(5) 0.100(6) 0.109(7) 0.021(5) -0.020(5) -0.035(5) C31 0.088(10) 0.191(19) 0.23(2) 0.049(16) 0.040(12) -0.049(12) C32 0.23(2) 0.20(2) 0.26(3) -0.10(2) 0.09(2) -0.119(19) C33 0.84(6) 0.63(4) 0.31(5) -0.22(5) 0.13(5) -0.571 C34 0.34(4) 0.29(3) 0.41(5) -0.21(3) 0.18(3) -0.15(3) C35 0.22(3) 0.14(2) 0.41(5) 0.02(2) -0.12(3) -0.06(2) C36 0.28(4) 0.27(3) 0.37(4) -0.14(3) -0.10(4) -0.08(3) C37 0.31(4) 0.32(4) 0.45(5) -0.23(4) -0.02(4) -0.11(4) C38 0.49(8) 0.41(6) 0.76(12) -0.33(7) 0.02(9) -0.11(7) N4 0.064(6) 0.177(10) 0.091(7) 0.018(7) -0.009(5) -0.034(6) C41 0.21(2) 0.35(3) 0.134(16) 0.085(18) -0.099(16) -0.16(2) C42 0.136(13) 0.131(13) 0.23(2) -0.039(14) 0.045(14) -0.025(11) C43 0.27(3) 0.19(2) 0.22(3) -0.033(19) -0.04(2) -0.10(2) C44 0.36(4) 0.38(4) 0.34(5) -0.19(4) 0.13(4) -0.14(4) C45 0.052(9) 0.90(10) 0.20(3) 0.29(4) -0.016(13) -0.08(2) C46 0.28(4) 0.30(4) 0.25(3) 0.05(3) 0.16(3) 0.08(3) C47 0.23(3) 0.37(5) 0.45(7) -0.07(5) 0.01(5) 0.10(3) C48 0.69(10) 0.76(11) 0.84(12) -0.70(11) -0.18(8) 0.12(8) 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 Ge1 S6 2.167(3) . ? Ge1 S5 2.173(2) . ? Ge1 S4 2.279(3) 2_766 ? Ge1 S4 2.280(3) . ? Ge2 S3 2.169(2) . ? Ge2 S7 2.178(3) . ? Ge2 S8 2.270(3) 2_675 ? Ge2 S8 2.284(3) . ? S4 Ge1 2.279(3) 2_766 ? S8 Ge2 2.270(3) 2_675 ? N1 C15 1.456(13) . ? N1 C11 1.500(12) . ? C11 C12 1.494(16) . ? C12 C13 1.544(19) . ? C13 C14 1.518(10) . ? C15 C16 1.522(14) . ? C16 C17 1.50(2) . ? C17 C18 1.506(10) . ? N2 C21 1.485(15) . ? N2 C25 1.502(13) . ? C21 C22 1.500(17) . ? C22 C23 1.55(2) . ? C23 C24 1.524(10) . ? C25 C26 1.471(18) . ? C26 C27 1.506(18) . ? C27 C28 1.46(3) . ? N3 C31 1.46(2) . ? N3 C35 1.481(10) . ? C31 C32 1.42(2) . ? C32 C33 1.514(10) . ? C33 C34 1.533(10) . ? C35 C36 1.510(10) . ? C36 C37 1.51(3) . ? C37 C38 1.528(10) . ? N4 C45 1.477(9) . ? N4 C41 1.504(9) . ? C41 C42 1.507(9) . ? C42 C43 1.553(10) . ? C43 C44 1.51(3) . ? C45 C46 1.548(10) . ? C46 C47 1.546(10) . ? C47 C48 1.516(10) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139206332