#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/00/2200099.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_2200099 loop_ _publ_author_name 'Ondru\N-ethyl-N-phenyldithiocarbamato-S,S')cobalt(III) _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m172 _journal_page_last m173 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Co (C9 H10 N1 S2)3]' _chemical_formula_moiety 'C27 H30 Co N3 S6' _chemical_formula_sum 'C27 H30 Co N3 S6' _chemical_formula_weight 647.83 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_method SHELXL-97 _cell_angle_alpha 105.14(3) _cell_angle_beta 103.09(3) _cell_angle_gamma 92.30(3) _cell_formula_units_Z 2 _cell_length_a 10.193(2) _cell_length_b 11.159(2) _cell_length_c 14.253(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 9.13 _cell_measurement_theta_min 3.80 _cell_volume 1515.7(6) _computing_cell_refinement 'P2~1~ Diffractometer Control Software' _computing_data_collection 'P2~1~ Diffractometer Control Software (Syntex, 1973)' _computing_data_reduction 'XP21 (Pavel\2\s(I) _[local]_cod_data_source_file bt6007.cif _[local]_cod_data_source_block I _cod_original_cell_volume 1515.7(5) _cod_database_code 2200099 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Co1 .64828(9) .65023(8) .32829(6) .0384(3) Uani d . 1 . . Co S1 .78397(18) .58530(16) .22191(12) .0454(5) Uani d . 1 . . S S2 .51704(19) .49444(16) .20370(13) .0484(5) Uani d . 1 . . S S3 .57138(18) .80940(16) .26716(12) .0436(5) Uani d . 1 . . S S4 .4765(2) .70615(17) .40057(13) .0506(5) Uani d . 1 . . S S5 .71916(19) .52763(16) .42927(13) .0492(5) Uani d . 1 . . S S6 .81504(19) .77472(15) .45267(12) .0421(5) Uani d . 1 . . S N1 .6539(6) .3912(5) .0674(4) .0546(17) Uani d . 1 . . N N2 .3695(6) .9005(6) .3467(4) .0529(16) Uani d . 1 . . N N3 .9210(6) .6522(5) .5865(4) .0420(14) Uani d . 1 . . N C1 .6522(7) .4758(6) .1519(4) .0407(17) Uani d . 1 . . C C2 .5309(9) .3088(9) .0062(6) .075(3) Uani d . 1 . . C H1 .5221 .3047 -.0638 .050 Uiso calc . 1 . . H H2 .4522 .3439 .0254 .050 Uiso calc . 1 . . H C3 .5341(11) .1835(10) .0179(8) .104(4) Uani d . 1 . . C H3 .6059 .1449 -.0079 .050 Uiso calc . 1 . . H H4 .4492 .1351 -.0183 .050 Uiso calc . 1 . . H H5 .5492 .1876 .0877 .050 Uiso calc . 1 . . H C4 .7761(8) .3672(6) .0341(5) .0463(19) Uani d . 1 . . C C5 .7961(9) .4007(7) -.0469(5) .059(2) Uani d . 1 . . C H6 .7335 .4448 -.0785 .050 Uiso calc . 1 . . H C6 .9084(11) .3698(8) -.0823(6) .074(3) Uani d . 1 . . C H7 .9222 .3929 -.1378 .050 Uiso calc . 1 . . H C7 .9997(9) .3046(8) -.0352(7) .076(3) Uani d . 1 . . C H8 1.0765 .2841 -.0581 .050 Uiso calc . 1 . . H C8 .9783(9) .2698(8) .0453(6) .072(3) Uani d . 1 . . C H9 1.0397 .2240 .0761 .050 Uiso calc . 1 . . H C9 .8678(9) .3015(8) .0812(5) .068(2) Uani d . 1 . . C H10 .8545 .2789 .1369 .050 Uiso calc . 1 . . H C11 .4579(7) .8165(6) .3379(5) .0423(17) Uani d . 1 . . C C12 .2829(11) .9099(9) .4176(7) .079(3) Uani d . 1 . . C H11 .2744 .9972 .4467 .050 Uiso calc . 1 . . H H12 .3259 .8758 .4715 .050 Uiso calc . 1 . . H C13 .1479(14) .8436(13) .3701(10) .123(4) Uani d . 1 . . C H13 .1098 .8684 .3109 .050 Uiso calc . 1 . . H H14 .0909 .8636 .4161 .050 Uiso calc . 1 . . H H15 .1542 .7553 .3522 .050 Uiso calc . 1 . . H C14 .3595(7) .9895(7) .2897(6) .052(2) Uani d . 1 . . C C15 .4148(8) 1.1113(8) .3364(6) .066(2) Uani d . 1 . . C H16 .4606 1.1345 .4038 .050 Uiso calc . 1 . . H C16 .4019(9) 1.1993(8) .2823(9) .080(3) Uani d . 1 . . C H17 .4389 1.2816 .3129 .050 Uiso calc . 1 . . H C17 .3356(11) 1.1637(10) .1854(9) .079(3) Uani d . 1 . . C H18 .3271 1.2225 .1492 .050 Uiso calc . 1 . . H C18 .2810(10) 1.0461(10) .1390(6) .074(3) Uani d . 1 . . C H19 .2342 1.0243 .0719 .050 Uiso calc . 1 . . H C19 .2944(8) .9576(7) .1910(6) .056(2) Uani d . 1 . . C H20 .2587 .8753 .1583 .050 Uiso calc . 1 . . H C21 .8312(7) .6529(6) .5028(5) .0415(17) Uani d . 1 . . C C22 .9275(8) .5437(7) .6247(6) .060(2) Uani d . 1 . . C H21 1.0192 .5432 .6628 .050 Uiso calc . 1 . . H H22 .9061 .4689 .5686 .050 Uiso calc . 1 . . H C23 .8321(10) .5410(8) .6901(6) .074(3) Uani d . 1 . . C H23 .8514 .6156 .7450 .050 Uiso calc . 1 . . H H24 .8430 .4695 .7157 .050 Uiso calc . 1 . . H H25 .7406 .5360 .6516 .050 Uiso calc . 1 . . H C24 1.0062(7) .7627(6) .6470(4) .0403(17) Uani d . 1 . . C C25 1.1381(10) .7797(8) .6428(7) .076(3) Uani d . 1 . . C H26 1.1722 .7206 .5978 .050 Uiso calc . 1 . . H C26 1.2190(9) .8822(10) .7040(8) .097(4) Uani d . 1 . . C H27 1.3088 .8914 .7007 .050 Uiso calc . 1 . . H C27 1.1745(10) .9710(8) .7691(7) .076(3) Uani d . 1 . . C H28 1.2315 1.0416 .8095 .050 Uiso calc . 1 . . H C28 1.0449(10) .9551(8) .7742(6) .069(2) Uani d . 1 . . C H29 1.0122 1.0147 .8198 .050 Uiso calc . 1 . . H C29 .9610(8) .8521(7) .7131(6) .060(2) Uani d . 1 . . C H30 .8714 .8432 .7169 .050 Uiso calc . 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co1 .0397(6) .0366(5) .0328(5) .0136(4) .0027(4) .0029(4) S1 .0400(12) .0466(10) .0402(9) .0128(8) .0044(8) -.0007(8) S2 .0438(12) .0475(10) .0431(10) .0095(9) .0015(8) .0009(8) S3 .0433(12) .0466(10) .0409(9) .0196(8) .0104(8) .0096(8) S4 .0534(13) .0560(11) .0453(10) .0174(9) .0160(9) .0140(8) S5 .0549(13) .0379(9) .0446(10) .0096(8) -.0039(9) .0071(8) S6 .0474(12) .0366(9) .0359(9) .0082(8) .0025(8) .0051(7) N1 .056(4) .053(4) .036(3) .012(3) -.006(3) -.009(3) N2 .051(4) .061(4) .052(4) .028(3) .020(3) .014(3) N3 .045(4) .034(3) .039(3) .015(3) -.002(3) .005(2) C1 .039(4) .039(4) .032(3) .014(3) -.006(3) .001(3) C2 .080(7) .075(6) .050(5) .003(5) .011(4) -.012(4) C3 .106(9) .096(8) .106(8) -.006(7) .062(7) -.007(6) C4 .052(5) .043(4) .035(4) .014(4) .009(3) -.003(3) C5 .073(6) .057(5) .044(4) .022(4) .012(4) .010(4) C6 .102(8) .065(5) .053(5) .008(5) .021(5) .010(4) C7 .067(7) .074(6) .076(6) .014(5) .030(5) -.006(5) C8 .067(7) .085(6) .060(5) .032(5) .013(5) .015(5) C9 .081(7) .079(6) .043(4) .034(5) .016(4) .012(4) C11 .038(4) .045(4) .036(3) .010(3) .004(3) -.001(3) C12 .085(8) .087(7) .083(6) .057(6) .038(6) .032(5) C13 .096(10) .163(12) .162(12) .048(9) .072(9) .093(10) C14 .043(5) .052(5) .061(5) .028(4) .017(4) .006(4) C15 .046(5) .065(6) .067(5) .015(4) -.003(4) -.004(4) C16 .049(6) .052(5) .141(9) .013(4) .035(6) .019(6) C17 .076(7) .075(7) .119(9) .035(6) .054(7) .053(7) C18 .081(7) .090(7) .058(5) .030(6) .027(5) .022(5) C19 .064(6) .046(4) .059(5) .020(4) .019(4) .010(4) C21 .042(4) .037(4) .039(4) .008(3) .002(3) .005(3) C22 .060(6) .049(4) .061(5) .011(4) -.013(4) .020(4) C23 .094(7) .058(5) .066(5) .003(5) .007(5) .025(4) C24 .035(5) .051(4) .034(3) .010(3) .005(3) .013(3) C25 .071(7) .065(6) .080(6) .004(5) .033(5) -.013(5) C26 .037(6) .098(8) .128(9) -.007(5) .019(6) -.011(7) C27 .062(7) .059(5) .084(6) -.008(5) .006(5) -.006(5) C28 .059(6) .061(5) .071(5) .005(4) .013(5) -.010(4) C29 .045(6) .063(5) .059(5) .013(4) .011(4) -.005(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co1 S2 . 2.256(2) y Co1 S4 . 2.255(2) y Co1 S5 . 2.259(2) y Co1 S6 . 2.263(2) y Co1 S3 . 2.267(2) y Co1 S1 . 2.279(2) y S1 C1 . 1.708(7) ? S2 C1 . 1.700(7) ? S3 C11 . 1.689(7) ? S4 C11 . 1.694(7) ? S5 C21 . 1.709(7) ? S6 C21 . 1.690(7) ? N1 C1 . 1.326(8) ? N1 C4 . 1.442(9) ? N1 C2 . 1.473(10) ? N2 C11 . 1.327(8) ? N2 C14 . 1.431(9) ? N2 C12 . 1.473(11) ? N3 C21 . 1.332(7) ? N3 C24 . 1.427(8) ? N3 C22 . 1.449(9) ? C2 C3 . 1.452(14) ? C4 C5 . 1.357(10) ? C4 C9 . 1.373(10) ? C5 C6 . 1.373(12) ? C6 C7 . 1.369(12) ? C7 C8 . 1.361(12) ? C8 C9 . 1.361(11) ? C12 C13 . 1.460(15) ? C14 C19 . 1.358(10) ? C14 C15 . 1.380(10) ? C15 C16 . 1.391(13) ? C16 C17 . 1.338(13) ? C17 C18 . 1.338(13) ? C18 C19 . 1.374(11) ? C22 C23 . 1.497(12) ? C24 C25 . 1.367(11) ? C24 C29 . 1.355(9) ? C25 C26 . 1.351(12) ? C26 C27 . 1.340(12) ? C27 C28 . 1.346(12) ? C28 C29 . 1.369(11) ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co .3494 .9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag S2 Co1 S4 93.33(8) y S2 Co1 S5 94.74(7) y S4 Co1 S5 92.41(8) y S2 Co1 S6 166.96(7) y S4 Co1 S6 96.57(8) y S5 Co1 S6 76.43(7) y S2 Co1 S3 96.76(7) y S4 Co1 S3 76.09(7) y S5 Co1 S3 164.15(7) y S6 Co1 S3 93.84(7) y S2 Co1 S1 76.13(7) y S4 Co1 S1 166.80(7) y S5 Co1 S1 96.32(8) y S6 Co1 S1 95.09(8) y S3 Co1 S1 97.00(8) y C1 S1 Co1 86.3(2) ? C1 S2 Co1 87.2(2) ? C11 S3 Co1 86.4(2) ? C11 S4 Co1 86.6(2) ? C21 S5 Co1 86.3(2) ? C21 S6 Co1 86.6(2) ? C1 N1 C4 122.7(6) ? C1 N1 C2 121.1(6) ? C4 N1 C2 116.0(5) ? C11 N2 C14 120.5(6) ? C11 N2 C12 122.1(6) ? C14 N2 C12 117.4(6) ? C21 N3 C24 120.8(5) ? C21 N3 C22 121.6(5) ? C24 N3 C22 117.4(5) ? N1 C1 S1 124.7(6) ? N1 C1 S2 124.9(5) ? S1 C1 S2 110.3(3) ? N1 C2 C3 112.1(8) ? C5 C4 C9 120.2(7) ? C5 C4 N1 120.7(6) ? C9 C4 N1 118.9(7) ? C4 C5 C6 120.4(7) ? C5 C6 C7 119.2(8) ? C8 C7 C6 120.2(8) ? C9 C8 C7 120.6(8) ? C8 C9 C4 119.4(8) ? N2 C11 S3 124.8(6) ? N2 C11 S4 124.3(6) ? S3 C11 S4 110.9(4) ? N2 C12 C13 112.6(8) ? C19 C14 C15 119.0(8) ? C19 C14 N2 121.5(7) ? C15 C14 N2 119.5(7) ? C14 C15 C16 119.8(8) ? C17 C16 C15 119.0(8) ? C16 C17 C18 122.0(9) ? C17 C18 C19 119.8(8) ? C14 C19 C18 120.4(7) ? N3 C21 S6 125.2(5) ? N3 C21 S5 124.1(5) ? S6 C21 S5 110.7(3) ? N3 C22 C23 112.7(7) ? C25 C24 C29 117.7(7) ? C25 C24 N3 120.9(6) ? C29 C24 N3 121.4(7) ? C26 C25 C24 120.1(8) ? C25 C26 C27 122.4(9) ? C28 C27 C26 118.1(8) ? C27 C28 C29 120.6(7) ? C24 C29 C28 121.2(8) ?