#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2000014.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_2000014 _chemical_formula_sum 'C6 H30 Mo6 N6 S8' _journal_year 2002 _journal_page_first 3096 _journal_name_full 'J.Chem.Soc.,Dalton Trans.' loop_ _publ_author_name "Song Jin" "F.Popp" "S.W.Boettcher" "Min Yuan" "C.M.Oertel" "F.J.DiSalvo" _cell_volume 619.969 _exptl_crystal_colour 'black' _exptl_crystal_density_diffrn 2.728 _diffrn_ambient_temperature 173 _refine_ls_R_factor_gt 0.0401 _refine_ls_wR_factor_gt 0.0401 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.0965(10) _cell_length_b 9.1746(10) _cell_length_c 9.5609(10) _cell_angle_alpha 116.821(2) _cell_angle_beta 103.418(2) _cell_angle_gamma 106.402(2) _cell_formula_units_Z 1 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Mo 1.47 N 0.68 S 1.02 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Mo1 Mo 0.44204(6) 0.63172(6) 0.41187(6) Mo2 Mo 0.69786(5) 0.55082(6) 0.46539(6) Mo3 Mo 0.38476(6) 0.28777(6) 0.27617(6) S1 S 0.52446(18) 0.4738(2) 0.18378(19) S2 S 0.37068(17) 0.77463(19) 0.65838(19) S3 S 0.15447(17) 0.37724(19) 0.24544(18) S4 S 0.73407(17) 0.86610(19) 0.59563(19) N1 N 0.3853(6) 0.7912(7) 0.2966(7) H1 H 0.351(2) 0.849(3) 0.348(3) H2 H 0.466(5) 0.853(4) 0.3088(10) C1 C 0.2679(8) 0.6884(10) 0.1129(8) H3 H 0.25540 0.77400 0.08200 H4 H 0.15760 0.60790 0.09380 H5 H 0.31280 0.61500 0.04100 N2 N 0.9332(6) 0.6069(7) 0.4109(7) H6 H 1.018(4) 0.652(2) 0.503(5) H7 H 0.9248(7) 0.505(5) 0.336(4) C2 C 0.9688(8) 0.7282(9) 0.3498(9) H8 H 1.07210 0.74030 0.33170 H9 H 0.98380 0.84860 0.43630 H10 H 0.87420 0.67670 0.24080 N3 N 0.2443(6) 0.0377(7) -0.0035(6) H11 H 0.302(4) -0.003(3) -0.0240(14) H12 H 0.172(4) -0.031(4) -0.0085(7) C3 C 0.1780(8) 0.0684(9) -0.1378(8) H13 H 0.12100 -0.04750 -0.25100 H14 H 0.27140 0.15530 -0.13640 H15 H 0.09750 0.11780 -0.11570 Mo1A* Mo 0.55796(6) 0.36828(6) 0.58813(6) Mo2A* Mo 0.30214(5) 0.44918(6) 0.53461(6) Mo3A* Mo 0.61524(6) 0.71223(6) 0.72383(6) S2A* S 0.62932(17) 0.22537(19) 0.34162(19) S1A* S 0.47554(18) 0.5262(2) 0.81622(19) S4A* S 0.26593(17) 0.13390(19) 0.40437(19) S3A* S 0.84553(17) 0.62276(19) 0.75456(18) N3A* N 0.7557(6) 0.9623(7) 1.0035(6) H11A* H 0.698(4) 1.003(3) 1.0240(14) H12A* H 0.828(4) 1.031(4) 1.0085(7) C3A* C 0.8220(8) 0.9316(9) 1.1378(8) H13A* H 0.87900 1.04750 1.25100 H14A* H 0.72860 0.84470 1.13640 H15A* H 0.90250 0.88220 1.11570 N1A* N 0.6147(6) 0.2088(7) 0.7034(7) H1A* H 0.649(2) 0.151(3) 0.652(3) H2A* H 0.534(5) 0.147(4) 0.6912(10) C1A* C 0.7321(8) 0.3116(10) 0.8871(8) H3A* H 0.74460 0.22600 0.91800 H4A* H 0.84240 0.39210 0.90620 H5A* H 0.68720 0.38500 0.95900 N2A* N 0.0668(6) 0.3931(7) 0.5891(7) H6A* H -0.018(4) 0.348(2) 0.497(5) H7A* H 0.0752(7) 0.495(5) 0.664(4) C2A* C 0.0312(8) 0.2718(9) 0.6502(9) H8A* H -0.07210 0.25970 0.66830 H9A* H 0.01620 0.15140 0.56370 H10A* H 0.12580 0.32330 0.75920