#------------------------------------------------------------------------------ #$Date: 2016-03-21 05:36:41 +0200 (Mon, 21 Mar 2016) $ #$Revision: 178487 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/08/4030872.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_4030872 loop_ _publ_author_name 'Bensch, W.' 'Schur, M.' _publ_section_title ; Synthesis crystal structure of (C2H5NH3)2Sb4S7, a novel thioantimonate(III) framework exhibiting an untrecedented architecture ; _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_page_first 457 _journal_page_last 466 _journal_volume 34 _journal_year 1997 _chemical_formula_sum 'C4 H16 N2 S7 Sb4' _chemical_formula_weight 803.6 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 63.786(9) _cell_angle_beta 78.629(9) _cell_angle_gamma 87.597(8) _cell_formula_units_Z 2 _cell_length_a 7.015(1) _cell_length_b 11.867(2) _cell_length_c 13.324(3) _cell_volume 974.3(3) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 6.224 _exptl_crystal_density_diffrn 2.741 _refine_ls_number_reflns 4084 _refine_ls_R_factor_gt 0.0388 _cod_data_source_file EJSSIC-1997-34-457-466.cif _cod_data_source_block Sb4S7 _cod_database_code 4030872 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Sb1 Sb Uiso 0.88080(10) 0.35680(10) 0.63790(10) 1.000 0.0230(10) Sb2 Sb Uiso 0.35900(10) 0.49870(10) 0.65370(10) 1.000 0.0220(10) Sb3 Sb Uiso 0.37550(10) 0.83730(10) 0.57380(10) 1.000 0.0210(10) Sb4 Sb Uiso 0.94360(10) 0.87520(10) 0.46190(10) 1.000 0.0230(10) S1 S Uiso 0.8364(3) 0.1327(2) 0.7211(2) 1.000 0.0290(10) S2 S Uiso 0.5690(2) 0.3631(2) 0.7750(2) 1.000 0.0290(10) S3 S Uiso 0.0617(3) 0.3669(2) 0.7744(2) 1.000 0.0310(10) S4 S Uiso 0.3001(3) 0.6306(2) 0.7535(2) 1.000 0.0270(10) S5 S Uiso 0.1454(2) 0.9257(2) 0.6851(2) 1.000 0.0250(10) S6 S Uiso 0.6518(2) 0.9056(2) 0.6201(2) 1.000 0.0240(10) S7 S Uiso 0.7445(3) 0.7022(2) 0.4821(2) 1.000 0.0310(10) N2 N Uiso 0.3522(12) 0.10963(8) 0.7747(7) 1.000 0.049(2) C3 C Uiso 0.266(2) 1.0313(14) 0.8975(11) 1.000 0.073(4) C4 C Uiso 0.327(4) 0.9042(15) 0.9506(13) 1.000 0.117(7) N1 N Uiso 0.8004(11) 0.6222(8) 0.7838(7) 1.000 0.042(2) C1 C Uiso 0.7348(19) 0.5890(14) 0.9046(10) 1.000 0.070(4) C2 C Uiso 0.796(3) 0.6820(19) 0.9366(14) 1.000 0.102(6) 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' N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 ' 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 _geom_angle_publ_flag S1 Sb1 S2 89.53(9) . . yes S1 Sb1 S3 97.35(9) . 1_655 yes S2 Sb1 S3 86.58(8) . 1_655 yes S2 Sb2 S3 93.55(8) . . yes S2 Sb2 S4 94.16(9) . . yes S3 Sb2 S4 90.40(9) . . yes S4 Sb3 S5 84.92(9) . . yes S4 Sb3 S6 96.68(9) . . yes S5 Sb3 S6 91.39(8) . . yes S6 Sb4 S7 87.58(8) . . yes S5 Sb4 S6 88.25(8) 2_676 . yes S1 Sb4 S6 166.65(7) 2_766 . yes S5 Sb4 S7 109.89(8) 2_676 . yes S1 Sb4 S7 88.15(9) 2_766 . yes S1 Sb4 S5 81.33(8) 2_766 2_676 yes Sb1 S1 Sb4 91.81(9) . 2_766 yes Sb1 S2 Sb2 105.37(9) . . yes Sb1 S3 Sb2 104.48(9) 1_455 . yes Sb2 S4 Sb3 95.08(9) . . yes Sb3 S5 Sb4 103.91(9) . 2_676 yes Sb3 S6 Sb4 98.64(9) . . yes N2 C3 C4 117.6(13) 1_565 . yes N1 C1 C2 113.2(12) . . yes 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 Sb1 S1 2.393(3) . yes Sb1 S2 2.580(2) . yes Sb1 S3 2.459(3) 1_655 yes Sb2 S2 2.411(2) . yes Sb2 S3 2.472(3) . yes Sb2 S4 2.441(3) . yes Sb3 S4 2.540(3) . yes Sb3 S5 2.489(3) . yes Sb3 S6 2.417(2) . yes Sb4 S6 2.770(3) . yes Sb4 S7 2.417(3) . yes Sb4 S5 2.466(3) 2_676 yes Sb4 S1 2.654(3) 2_766 yes N2 C3 1.490(15) 1_545 yes N1 C1 1.456(15) . yes C3 C4 1.44(3) . no C1 C2 1.45(3) . no 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_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S2 Sb1 S1 Sb4 158.65(7) . . 2_766 no S3 Sb1 S1 Sb4 -114.86(8) 1_655 . 2_766 no S1 Sb1 S2 Sb2 -122.85(10) . . . no S3 Sb1 S2 Sb2 139.76(11) 1_655 . . no S1 Sb1 S3 Sb2 127.34(10) . 1_655 1_655 no S2 Sb1 S3 Sb2 -143.58(10) . 1_655 1_655 no S3 Sb2 S2 Sb1 140.86(10) . . . no S4 Sb2 S2 Sb1 -128.48(10) . . . no S2 Sb2 S3 Sb1 -136.71(10) . . 1_455 no S4 Sb2 S3 Sb1 129.10(10) . . 1_455 no S2 Sb2 S4 Sb3 130.57(8) . . . no S3 Sb2 S4 Sb3 -135.84(8) . . . no S5 Sb3 S4 Sb2 151.62(8) . . . no S6 Sb3 S4 Sb2 -117.58(9) . . . no S4 Sb3 S5 Sb4 -161.64(8) . . 2_676 no S6 Sb3 S5 Sb4 101.77(9) . . 2_676 no S4 Sb3 S6 Sb4 108.89(9) . . . no S5 Sb3 S6 Sb4 -166.07(9) . . . no S7 Sb4 S6 Sb3 -31.63(10) . . . no S5 Sb4 S6 Sb3 78.37(9) 2_676 . . no S6 Sb4 S5 Sb3 9.96(8) . 2_676 2_676 no S7 Sb4 S5 Sb3 96.74(10) . 2_676 2_676 no S7 Sb4 S1 Sb1 -35.12(8) . 2_766 2_766 no