#------------------------------------------------------------------------------ #$Date: 2018-06-14 02:32:00 +0100 (Thu, 14 Jun 2018) $ #$Revision: 208360 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000422.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000422 loop_ _publ_author_name 'Fettouhi, M.' 'Ouahab, L.' 'Grandjean, D.' 'Mousdis, G.' 'Delhaes, P.' _publ_section_title ; Structures of some quasi-two-dimensional molecular conductors. I. Structure of \k-tetrakis(3,4-methylenedithio-2,2',5,5'-tetrathiafulvalen)ium tetracyanoplatinate dihydrate: \k-(MDTTTF)~4~Pt(CN)~4~(H~2~O)~2~ ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1920 _journal_page_last 1923 _journal_paper_doi 10.1107/S0108270192002750 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C28 H16 S24,C4 N4 Pt1,2(H2 O1)' _chemical_formula_sum 'C32 H20 N4 O2 Pt S24' _chemical_formula_weight 1457.2 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _cell_angle_alpha 108.84(3) _cell_angle_beta 95.10(4) _cell_angle_gamma 90.37(7) _cell_formula_units_Z 1 _cell_length_a 8.569(9) _cell_length_b 9.991(5) _cell_length_c 14.811(5) _cell_volume 1194.5(15) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 4.016 _exptl_crystal_density_diffrn 2.03 _exptl_crystal_F_000 718 _cod_data_source_file pa0278.cif _cod_data_source_block pa0278a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-14 Marking attached hydrogen atoms. Antanas Vaitkus, 2017-08-07 ; _cod_original_cell_volume 1194.5 _cod_original_formula_sum 'C32 H20 N4 O2 Pt1 S24' _cod_database_code 2000422 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_attached_hydrogens Pt 0 0 0 0 C1 .0490(10) -.1670(10) .0408(7) 0 C2 .2150(10) .0880(10) .0498(7) 0 N1 .0770(10) -.2640(10) .0628(7) 0 N2 .3350(10) .1390(10) .0794(7) 0 S1 .3826(3) .1555(2) .3879(2) 0 S2 .1994(3) -.0772(3) .4098(2) 0 S3 .2924(3) .0377(2) .6376(2) 0 S4 .4713(3) .2770(2) .6176(2) 0 S5 .3596(3) .1547(3) .8562(2) 0 S6 .5406(4) .3992(3) .8363(2) 0 C3 .3160(10) .0734(9) .4642(6) 0 C4 .3560(10) .1254(9) .5623(6) 0 C5 .2850(10) .0400(10) .2854(7) 0 C6 .2010(10) -.0670(10) .2954(7) 0 C7 .4580(10) .2718(9) .7319(7) 0 C8 .3770(10) .1611(9) .7412(6) 0 C9 .5210(10) .2850(10) .9090(7) 0 S7 .0625(3) .3652(3) .6736(2) 0 S8 -.2118(3) .5460(3) .6953(2) 0 S9 -.2961(3) .4443(2) .4674(2) 0 S1O -.0139(3) .2668(2) .4400(2) 0 S11 -.1261(3) .1322(3) .2261(2) 0 S12 -.4140(3) .3036(3) .2549(2) 0 C1O -.0980(10) .4250(8) .6171(6) 0 C11 .0260(10) .4690(10) .7886(7) 0 C12 -.0970(10) .5510(10) .7990(7) 0 C13 -.1320(10) .3812(8) .5206(6) 0 C14 -.2710(10) .3335(9) .3522(6) 0 C15 -.1430(10) .2541(9) .3403(6) 0 C16 -.2780(10) .2120(10) .1688(7) 0 O1W .2180(10) .4700(10) -.0097(7) 2 H1 .2911 .0531 .2162 0 H2 .1368 -.1440 .2345 0 H3 .6298 .2306 .9127 0 H4 .4974 .3496 .9810 0 H5 .1026 .4670 .8502 0 H6 -.1249 .6175 .8686 0 H7 -.3423 .1296 .1098 0 H8 -.2237 .2878 .1409 0 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 Pt C2 91.8(4) Pt C1 N1 179.0(8) Pt C2 N2 178.5(8) C3 S1 C5 95.3(5) C3 S2 C6 94.9(5) C4 S3 C8 94.6(4) C4 S4 C7 94.6(5) C8 S5 C9 92.6(5) C7 S6 C9 93.4(5) S1 C3 S2 115.4(5) S1 C3 C4 121.9(7) S2 C3 C4 122.7(8) S3 C4 S4 115.9(5) S3 C4 C3 121.1(7) S4 C4 C3 123.1(8) S1 C5 C6 116.9(8) S2 C6 C5 117.4(7) S4 C7 S6 124.7(6) S4 C7 C8 117.7(6) S6 C7 C8 117.6(8) S3 C8 S5 124.3(6) S3 C8 C7 117.1(7) S5 C8 C7 118.5(6) S5 C9 S6 110.2(6) C1O S7 C11 94.4(5) C1O S8 C12 95.4(5) C13 S9 C14 93.7(4) C13 S1O C15 93.8(4) C15 S11 C16 93.3(4) C14 S12 C16 92.5(4) S7 C1O S8 114.7(5) S7 C1O C13 123.1(7) S8 C1O C13 122.3(7) S7 C11 C12 118.5(9) S8 C12 C11 116.9(8) S9 C13 S1O 115.5(5) S9 C13 C1O 121.2(6) S1O C13 C1O 123.2(7) S9 C14 S12 123.4(5) S9 C14 C15 117.8(6) S12 C14 C15 118.3(6) S1O C15 S11 123.7(5) S1O C15 C14 118.5(6) S11 C15 C14 117.6(6) S11 C16 S12 110.4(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Pt C1 1.990(10) Pt C2 2.005(9) C1 N1 1.14(2) C2 N2 1.130(10) S1 C3 1.730(10) S1 C5 1.723(9) S2 C3 1.723(8) S2 C6 1.730(10) S3 C4 1.740(10) S3 C8 1.723(8) S4 C4 1.726(8) S4 C7 1.720(10) S5 C8 1.740(10) S5 C9 1.830(10) S6 C7 1.744(8) S6 C9 1.820(10) C3 C4 1.390(10) C5 C6 1.34(2) C7 C8 1.350(10) S7 C1O 1.752(9) S7 C11 1.740(10) S8 C1O 1.752(8) S8 C12 1.730(10) S9 C13 1.769(9) S9 C14 1.740(8) S1O C13 1.762(8) S1O C15 1.733(9) S11 C15 1.756(8) S11 C16 1.820(10) S12 C14 1.752(9) S12 C16 1.830(10) C1O C13 1.360(10) C11 C12 1.33(2) C14 C15 1.350(10)