data_global _amcsd_formula_title 'TcC10H20D2N2S2OCl.D2O' loop_ _publ_author_name 'Faggiani R' 'Lock C J L' 'Epps L A' 'Kramer A V' 'Brune H D' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 46 _journal_year 1990 _journal_page_first 2324 _journal_page_last 2327 _publ_section_title ; {2,2'-dimethyl-1,1'-[(N,N'-2H2)-ethylenediamino]dipropane- 2-thiolato-N,N',S,S'}-oxotechnetium(V) chloride monodeuterate ; _database_code_amcsd 0010230 _chemical_formula_sum 'Tc S2 N2 C10 Cl O2' _cell_length_a 6.160 _cell_length_b 26.727 _cell_length_c 10.319 _cell_angle_alpha 90 _cell_angle_beta 96.89 _cell_angle_gamma 90 _cell_volume 1686.634 _exptl_crystal_density_diffrn 1.487 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Tc1 0.21843 0.85955 0.78361 1.00000 0.02760 Sl 0.05160 0.82603 0.59840 1.00000 0.04270 S2 0.15190 0.78612 0.88170 1.00000 0.04290 N1 0.07270 0.92720 0.70420 1.00000 0.03000 N2 0.09550 0.89020 0.95090 1.00000 0.03100 C1 -0.03930 0.88180 0.49890 1.00000 0.03600 C2 -0.10730 0.92020 0.59340 1.00000 0.03800 C3 0.00700 0.96150 0.80820 1.00000 0.03800 C4 -0.07350 0.92980 0.91370 1.00000 0.03500 C5 0.01770 0.85400 0.04580 1.00000 0.04300 C6 0.15470 0.80640 0.05430 1.00000 0.03900 C11 -0.23920 0.86570 0.40410 1.00000 0.05600 C12 0.14290 0.90050 0.42280 1.00000 0.06000 C61 0.38680 0.81590 0.17450 1.00000 0.05100 C62 0.04930 0.75660 0.12830 1.00000 0.06600 Cl1 0.56730 0.00150 0.35360 0.50000 0.07100 Cl2 0.44660 0.95630 0.09970 0.50000 0.07100 O1 0.56730 0.00150 0.35360 0.50000 0.05200 O2 0.44660 0.95630 0.09970 0.50000 0.05200 O3 0.48360 0.86540 0.77940 1.00000 0.04500