data__CSD_CIF_FOJFOZ _audit_creation_method 'Created with Diamond v2.0' _audit_creation_date 03-04-29 _audit_update_record 03-04-29 _chemical_formula_sum 'C3 H6 Hg O S2' _chemical_formula_weight 322.790 _cell_length_a 7.102(1) _cell_length_b 6.875(3) _cell_length_c 14.739(2) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 719.7(3) _cell_formula_units_Z 4 _symmetry_int_tables_number 62 _symmetry_space_group_name_H-M 'P n m a' _symmetry_space_group_name_Hall '-P_2ac_2n' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond ? 1.200 ? 1.200 ? 1.200 ? 1.200 ? 1.200 ? 1.200 ? 1.200 ? 1.200 ? 1.200 ? 1.200 ? 1.200 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv Hg(1) Hg 0.1140 0.2500 0.0674 1.000 4 c 1 calc Uiso 0.00000 Hg(1) Hg -0.1140 0.7500 -0.0674 1.000 4 c 1 calc Uiso 0.00000 Hg(1) Hg -0.1140 -0.2500 -0.0674 1.000 4 c 1 calc Uiso 0.00000 Hg(1) Hg 0.1140 1.2500 0.0674 1.000 4 c 1 calc Uiso 0.00000 Hg(1) Hg -0.8860 1.2500 0.0674 1.000 4 c 1 calc Uiso 0.00000 Hg(1) Hg -1.1140 0.7500 -0.0674 1.000 4 c 1 calc Uiso 0.00000 Hg(1) Hg -1.1140 -0.2500 -0.0674 1.000 4 c 1 calc Uiso 0.00000 Hg(1) Hg 0.8860 -0.2500 -0.0674 1.000 4 c 1 calc Uiso 0.00000 Hg(1) Hg 0.1140 -0.7500 0.0674 1.000 4 c 1 calc Uiso 0.00000 Hg(1) Hg -0.8860 0.2500 0.0674 1.000 4 c 1 calc Uiso 0.00000 Hg(1) Hg 0.8860 0.7500 -0.0674 1.000 4 c 1 calc Uiso 0.00000 Hg(1) Hg -1.8860 0.2500 0.0674 1.000 4 c 1 calc Uiso 0.00000 Hg(1) Hg -0.8860 -0.7500 0.0674 1.000 4 c 1 calc Uiso 0.00000 C(1) C 0.2177(1) 0.2500 0.1963(1) 1.000 4 c ? d Uiso 0.00000 C(1) C -0.2177(1) 0.7500 -0.1963(1) 1.000 4 c ? d Uiso 0.00000 C(1) C -0.2177(1) -0.2500 -0.1963(1) 1.000 4 c ? d Uiso 0.00000 C(1) C -1.2177(1) 0.7500 -0.1963(1) 1.000 4 c ? d Uiso 0.00000 C(1) C -0.7823(1) 0.2500 0.1963(1) 1.000 4 c ? d Uiso 0.00000 C(1) C -1.2177(1) -0.2500 -0.1963(1) 1.000 4 c ? d Uiso 0.00000 S(1) S 0.014(3) 0.2500 -0.088(2) 1.000 4 c ? d Uiso 0.00000 S(1) S -0.014(3) 0.7500 0.088(2) 1.000 4 c ? d Uiso 0.00000 S(1) S -0.014(3) -0.2500 0.088(2) 1.000 4 c ? d Uiso 0.00000 S(1) S 0.014(3) 1.2500 -0.088(2) 1.000 4 c ? d Uiso 0.00000 S(1) S 0.014(3) -0.7500 -0.088(2) 1.000 4 c ? d Uiso 0.00000 S(1) S -1.014(3) 0.7500 0.088(2) 1.000 4 c ? d Uiso 0.00000 S(1) S -1.014(3) -0.2500 0.088(2) 1.000 4 c ? d Uiso 0.00000 S(1) S -0.986(3) 1.2500 -0.088(2) 1.000 4 c ? d Uiso 0.00000 S(1) S -0.986(3) 0.2500 -0.088(2) 1.000 4 c ? d Uiso 0.00000 S(1) S -0.986(3) -0.7500 -0.088(2) 1.000 4 c ? d Uiso 0.00000 S(2) S -0.3303(7) 0.2500 0.0310(4) 1.000 4 c ? d Uiso 0.00000 S(2) S 0.6697(7) 0.2500 0.0310(4) 1.000 4 c ? d Uiso 0.00000 S(2) S 0.3303(7) 0.7500 -0.0310(4) 1.000 4 c ? d Uiso 0.00000 S(2) S -0.6697(7) 0.7500 -0.0310(4) 1.000 4 c ? d Uiso 0.00000 S(2) S 0.3303(7) -0.2500 -0.0310(4) 1.000 4 c ? d Uiso 0.00000 S(2) S -0.6697(7) -0.2500 -0.0310(4) 1.000 4 c ? d Uiso 0.00000 S(2) S -1.3303(7) 0.2500 0.0310(4) 1.000 4 c ? d Uiso 0.00000 S(2) S -1.6697(7) 0.7500 -0.0310(4) 1.000 4 c ? d Uiso 0.00000 S(2) S -1.6697(7) -0.2500 -0.0310(4) 1.000 4 c ? d Uiso 0.00000 C(2) C -0.2257(7) 0.2500 -0.0678(4) 1.000 4 c ? d Uiso 0.00000 C(2) C 0.2257(7) 0.7500 0.0678(4) 1.000 4 c ? d Uiso 0.00000 C(2) C 0.2257(7) -0.2500 0.0678(4) 1.000 4 c ? d Uiso 0.00000 C(2) C -0.7743(7) 0.7500 0.0678(4) 1.000 4 c ? d Uiso 0.00000 C(2) C -0.7743(7) -0.2500 0.0678(4) 1.000 4 c ? d Uiso 0.00000 C(2) C -1.2257(7) 0.2500 -0.0678(4) 1.000 4 c ? d Uiso 0.00000 O(1) O -0.317(3) 0.2500 -0.1493(11) 1.000 4 c ? d Uiso 0.00000 O(1) O 0.317(3) 0.7500 0.1493(11) 1.000 4 c ? d Uiso 0.00000 O(1) O 0.317(3) -0.2500 0.1493(11) 1.000 4 c ? d Uiso 0.00000 O(1) O -0.683(3) 0.7500 0.1493(11) 1.000 4 c ? d Uiso 0.00000 O(1) O -0.683(3) -0.2500 0.1493(11) 1.000 4 c ? d Uiso 0.00000 O(1) O -1.317(3) 0.2500 -0.1493(11) 1.000 4 c ? d Uiso 0.00000 C(3) C -0.525(2) 0.2500 -0.1476(9) 1.000 4 c ? d Uiso 0.00000 C(3) C 0.525(2) 0.7500 0.1476(9) 1.000 4 c ? d Uiso 0.00000 C(3) C -0.475(2) 0.7500 0.1476(9) 1.000 4 c ? d Uiso 0.00000 C(3) C -0.475(2) -0.2500 0.1476(9) 1.000 4 c ? d Uiso 0.00000 C(3) C 0.525(2) -0.2500 0.1476(9) 1.000 4 c ? d Uiso 0.00000 C(3) C -1.525(2) 0.2500 -0.1476(9) 1.000 4 c ? d Uiso 0.00000 H(1) H 0.1162 0.2477 0.2383 1.000 8 d ? calc Uiso 0.00000 H(2) H 0.2944 0.1383 0.2050 1.000 8 d ? calc Uiso 0.00000 H(3) H 0.2908 0.3639 0.2057 1.000 8 d ? calc Uiso 0.00000 H(4) H -0.3514 0.7523 -0.1944 1.000 8 d ? calc Uiso 0.00000 H(5) H -0.1733 0.8617 -0.2276 1.000 8 d ? calc Uiso 0.00000 H(6) H -0.1768 0.6361 -0.2270 1.000 8 d ? calc Uiso 0.00000 H(7) H -0.3514 -0.2477 -0.1944 1.000 8 d ? calc Uiso 0.00000 H(8) H -0.1733 -0.1383 -0.2276 1.000 8 d ? calc Uiso 0.00000 H(9) H -0.1768 -0.3639 -0.2270 1.000 8 d ? calc Uiso 0.00000 H(10) H -1.3514 0.7523 -0.1944 1.000 8 d ? calc Uiso 0.00000 H(11) H -1.1733 0.8617 -0.2276 1.000 8 d ? calc Uiso 0.00000 H(12) H -1.1768 0.6361 -0.2270 1.000 8 d ? calc Uiso 0.00000 H(13) H -0.8838 0.2477 0.2383 1.000 8 d ? calc Uiso 0.00000 H(14) H -0.7056 0.1383 0.2050 1.000 8 d ? calc Uiso 0.00000 H(15) H -0.7092 0.3639 0.2057 1.000 8 d ? calc Uiso 0.00000 H(16) H -1.3514 -0.2477 -0.1944 1.000 8 d ? calc Uiso 0.00000 H(17) H -1.1733 -0.1383 -0.2276 1.000 8 d ? calc Uiso 0.00000 H(18) H -1.1768 -0.3639 -0.2270 1.000 8 d ? calc Uiso 0.00000 H(19) H -0.5669 0.2523 -0.0865 1.000 8 d ? calc Uiso 0.00000 H(20) H -0.5702 0.3617 -0.1785 1.000 8 d ? calc Uiso 0.00000 H(21) H -0.5701 0.1361 -0.1767 1.000 8 d ? calc Uiso 0.00000 H(22) H 0.5712 0.7477 0.2080 1.000 8 d ? calc Uiso 0.00000 H(23) H 0.5680 0.6383 0.1159 1.000 8 d ? calc Uiso 0.00000 H(24) H 0.5680 0.8639 0.1178 1.000 8 d ? calc Uiso 0.00000 H(25) H -0.4288 0.7477 0.2080 1.000 8 d ? calc Uiso 0.00000 H(26) H -0.4320 0.6383 0.1159 1.000 8 d ? calc Uiso 0.00000 H(27) H -0.4320 0.8639 0.1178 1.000 8 d ? calc Uiso 0.00000 H(28) H -0.4288 -0.2523 0.2080 1.000 8 d ? calc Uiso 0.00000 H(29) H -0.4320 -0.3617 0.1159 1.000 8 d ? calc Uiso 0.00000 H(30) H -0.4320 -0.1361 0.1178 1.000 8 d ? calc Uiso 0.00000 H(31) H 0.5712 -0.2523 0.2080 1.000 8 d ? calc Uiso 0.00000 H(32) H 0.5680 -0.3617 0.1159 1.000 8 d ? calc Uiso 0.00000 H(33) H 0.5680 -0.1361 0.1178 1.000 8 d ? calc Uiso 0.00000 H(34) H -1.5669 0.2523 -0.0865 1.000 8 d ? calc Uiso 0.00000 H(35) H -1.5702 0.3617 -0.1785 1.000 8 d ? calc Uiso 0.00000 H(36) H -1.5701 0.1361 -0.1767 1.000 8 d ? calc Uiso 0.00000 loop_ _geom_contact_atom_site_symbol_1 _geom_contact_atom_site_symbol_2 _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag O(1) Hg(1) S(2) Hg(1) Hg(1) S(2) S(2) Hg(1) Hg(1) S(2) Hg(1) S(2) Hg(1) Hg(1) S(2) Hg(1) S(2) Hg(1) S(1) Hg(1) S(1) Hg(1) Hg(1) S(1) Hg(1) Hg(1) Hg(1) S(2)