#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/8000000.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_8000000 _publ_section_title ; The First S-Bridged CoIIICdIICoIII and CoIIICdII2CoIII Structures Controlled by Chirality of Mono(thiolato)-Type Cobalt(III) Units ; _chemical_formula_sum 'C6 H22 Cd0.50 Cl3 Co N5 O4 S' loop_ _publ_author_name 'Takashi Aridomi' 'Tatsuya Kawamoto' 'Asako Igashira-Kamiyama' 'Takumi Konno' _journal_name_full 'Chemistry Letters' _journal_year 2005 _journal_volume 34 _journal_page_first 292 _cell_measurement_temperature 296(2) _diffrn_ambient_temperature 296(2) _cell_length_a 8.5547(14) _cell_length_b 13.8816(14) _cell_length_c 13.5666(13) _cell_angle_alpha 90.00 _cell_angle_beta 96.041(10) _cell_angle_gamma 90.00 _cell_volume 1602.13 _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags Cd1 2 0.5000 0.0000 0.5000 1 0.02760(15) Uani d S Co1 1 0.26115(9) 0.22067(5) 0.31166(5) 1 0.02146(16) Uani d . Cl1 1 0.2706(2) -0.12426(14) 0.46103(12) 1 0.0512(5) Uani d . Cl2 1 0.6693(2) -0.11586(12) 0.39556(11) 1 0.0439(4) Uani d . Cl3 1 0.76670(19) 0.39933(11) 0.41106(11) 1 0.0354(3) Uani d . S1 1 0.39593(17) 0.08114(10) 0.32302(9) 1 0.0252(3) Uani d . O1 1 0.6338(8) 0.4139(6) 0.3377(5) 1 0.095(2) Uani d . O2 1 0.7045(8) 0.3892(4) 0.5029(4) 1 0.0735(19) Uani d . O3 1 0.8593(8) 0.4836(4) 0.4069(4) 1 0.0734(19) Uani d . O4 1 0.8481(10) 0.3168(5) 0.3873(7) 1 0.118(3) Uani d . N1 1 0.4164(6) 0.2682(3) 0.2255(3) 1 0.0292(10) Uani d . H5 1 0.3644 0.2964 0.1720 1 0.035 Uiso calc R H6 1 0.4754 0.3139 0.2587 1 0.035 Uiso calc R N2 1 0.1563(6) 0.3495(3) 0.3004(3) 1 0.0303(10) Uani d . H7 1 0.1557 0.3722 0.2383 1 0.036 Uiso calc R H8 1 0.0562 0.3444 0.3146 1 0.036 Uiso calc R N3 1 0.3799(6) 0.2718(3) 0.4308(3) 1 0.0285(10) Uani d . H13 1 0.3849 0.2274 0.4794 1 0.034 Uiso calc R H14 1 0.4787 0.2857 0.4182 1 0.034 Uiso calc R N4 1 0.1211(6) 0.1742(3) 0.1968(3) 1 0.0296(10) Uani d . H15 1 0.1033 0.2218 0.1520 1 0.035 Uiso calc R H16 1 0.1669 0.1249 0.1677 1 0.035 Uiso calc R N5 1 0.1042(5) 0.1643(3) 0.3927(3) 1 0.0284(10) Uani d . H21 1 0.1532 0.1339 0.4458 1 0.034 Uiso calc R H22 1 0.0433 0.2111 0.4141 1 0.034 Uiso calc R C1 1 0.5727(7) 0.1272(5) 0.2767(4) 1 0.0328(13) Uani d . H1 1 0.6357 0.1621 0.3286 1 0.039 Uiso calc R H2 1 0.6351 0.0745 0.2550 1 0.039 Uiso calc R C2 1 0.5235(7) 0.1936(5) 0.1909(4) 1 0.0355(14) Uani d . H3 1 0.6151 0.2240 0.1680 1 0.043 Uiso calc R H4 1 0.4697 0.1574 0.1364 1 0.043 Uiso calc R C3 1 0.2452(8) 0.4159(4) 0.3715(5) 1 0.0383(15) Uani d . H9 1 0.1777 0.4681 0.3887 1 0.046 Uiso calc R H10 1 0.3335 0.4433 0.3419 1 0.046 Uiso calc R C4 1 0.3029(8) 0.3593(4) 0.4628(4) 1 0.0374(15) Uani d . H11 1 0.3768 0.3975 0.5056 1 0.045 Uiso calc R H12 1 0.2153 0.3423 0.4993 1 0.045 Uiso calc R C5 1 -0.0296(7) 0.1420(5) 0.2305(4) 1 0.0360(14) Uani d . H17 1 -0.0814 0.0967 0.1835 1 0.043 Uiso calc R H18 1 -0.0987 0.1967 0.2358 1 0.043 Uiso calc R C6 1 0.0067(7) 0.0950(4) 0.3297(4) 1 0.0348(13) Uani d . H19 1 -0.0896 0.0808 0.3587 1 0.042 Uiso calc R H20 1 0.0637 0.0353 0.3232 1 0.042 Uiso calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.0359(3) 0.0218(3) 0.0235(2) -0.0019(2) -0.0044(2) 0.0027(3) Co1 0.0237(4) 0.0224(3) 0.0175(3) 0.0017(3) -0.0013(3) 0.0012(3) Cl1 0.0569(11) 0.0578(11) 0.0364(8) -0.0024(8) -0.0072(8) -0.0270(9) Cl2 0.0597(11) 0.0457(9) 0.0267(7) 0.0044(6) 0.0071(7) 0.0217(8) Cl3 0.0376(8) 0.0325(7) 0.0372(7) -0.0029(6) 0.0091(6) -0.0030(6) S1 0.0285(7) 0.0249(6) 0.0216(6) -0.0007(5) -0.0003(5) 0.0038(5) O1 0.063(4) 0.120(6) 0.093(5) 0.010(5) -0.027(4) -0.022(4) O2 0.107(5) 0.074(4) 0.046(3) -0.001(3) 0.037(3) -0.018(4) O3 0.092(5) 0.057(4) 0.076(4) -0.004(3) 0.030(4) -0.036(3) O4 0.129(7) 0.057(4) 0.185(9) 0.024(5) 0.101(6) 0.040(4) N1 0.031(3) 0.031(2) 0.026(2) 0.0077(19) 0.0033(19) -0.002(2) N2 0.034(3) 0.026(2) 0.029(2) -0.0022(19) -0.004(2) 0.002(2) N3 0.031(3) 0.030(2) 0.023(2) 0.0002(19) -0.0060(18) 0.001(2) N4 0.032(3) 0.030(2) 0.027(2) 0.0030(19) 0.0019(19) 0.003(2) N5 0.027(2) 0.032(2) 0.026(2) 0.0036(19) 0.0028(19) 0.002(2) C1 0.026(3) 0.044(3) 0.028(3) 0.000(2) 0.002(2) 0.007(3) C2 0.035(3) 0.048(4) 0.026(3) -0.004(3) 0.009(2) 0.007(3) C3 0.052(4) 0.021(3) 0.040(3) -0.006(2) -0.003(3) 0.003(3) C4 0.051(4) 0.030(3) 0.029(3) -0.008(2) -0.004(3) 0.009(3) C5 0.033(3) 0.042(3) 0.031(3) 0.000(3) -0.007(2) -0.006(3) C6 0.029(3) 0.035(3) 0.040(3) 0.001(3) 0.002(3) -0.005(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cd1 Cl1 2.6243(17) Cd1 Cl2 2.6692(15) Cd1 S1 2.7160(13) Co1 N3 1.950(4) Co1 N4 1.972(5) Co1 N1 1.973(5) Co1 N5 1.983(5) Co1 N2 1.999(5) Co1 S1 2.2511(15) Cl3 O4 1.396(6) Cl3 O2 1.413(5) Cl3 O3 1.417(5) Cl3 O1 1.444(6) S1 C1 1.814(6) N1 C2 1.490(7) N2 C3 1.484(7) N3 C4 1.469(7) N4 C5 1.481(7) N5 C6 1.484(7) C1 C2 1.510(8) C3 C4 1.505(8) C5 C6 1.499(8)