#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/07/2000745.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_2000745 loop_ _publ_author_name 'Jupp, K. M.' 'Raithby, P. R.' _publ_section_title ; Structure of dithiocyanato[({-})-spartein]cobalt(II) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1214 _journal_page_last 1216 _journal_paper_doi 10.1107/S0108270191014439 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C17 H26 Co N4 S2' _chemical_formula_weight 409.5 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.014(4) _cell_length_b 13.660(7) _cell_length_c 18.023(7) _cell_volume 1973.0(16) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 1.077 _exptl_crystal_density_diffrn 1.378 _exptl_crystal_F_000 860 _cod_data_source_file ha0093.cif _cod_data_source_block ha0093a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-18 ; _cod_original_formula_sum 'C17 H26 Co1 N4 S2' _cod_database_code 2000745 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Co(1) .8492(2) .7510(2) .81270(10) .0520(10) N(1) .733(2) .8666(12) .8505(8) .072(7) C(1) .666(2) .9276(15) .8808(12) .069(9) S(1) .5763(7) 1.0122(4) .9258(4) .093(3) N(2) .7072(19) .6375(13) .8282(9) .082(8) C(2) .632(2) .5723(13) .8513(9) .049(7) S(2) .5216(7) .4834(4) .8792(3) .087(2) N(3) 1.0887(16) .7182(8) .8423(6) .052(5) C(3) 1.209(2) .7969(12) .8228(9) .057(5) C(4) 1.165(2) .8853(12) .8677(10) .076(5) C(5) 1.175(2) .8697(14) .9475(10) .084(6) C(6) 1.066(2) .7830(12) .9715(10) .076(6) C(7) 1.100(3) .6933(13) .9251(10) .082(6) N(4) .9237(15) .7663(11) .7046(6) .056(5) C(8) .769(3) .7924(15) .6648(10) .096(7) C(9) .780(2) .7889(13) .5812(10) .083(6) C(10) .832(2) .6899(14) .5550(14) .084(6) C(11) .993(2) .6646(14) .5924(10) .072(5) C(12) .976(2) .6673(13) .6767(9) .063(6) C(13) 1.144(2) .6420(15) .7172(9) .065(7) C(14) 1.129(2) .6256(12) .8018(9) .064(7) C(15) 1.055(2) .8434(12) .7027(10) .067(9) C(16) 1.217(3) .8099(15) .7407(10) .065(8) C(17) 1.278(2) .7149(17) .7047(10) .099(11) H(3A) 1.3169 .7755 .8397 .073(10) H(4A) 1.2431 .9360 .8558 .073(10) H(4B) 1.0548 .9071 .8542 .073(10) H(5A) 1.2876 .8536 .9603 .073(10) H(5B) 1.1440 .9270 .9752 .073(10) H(6A) 1.0835 .7682 1.0229 .073(10) H(6B) .9509 .8014 .9652 .073(10) H(7A) 1.0208 .6426 .9358 .073(10) H(7B) 1.2095 .6691 .9372 .073(10) H(8A) .6858 .7448 .6776 .073(10) H(8B) .7306 .8555 .6806 .073(10) H(9A) .6796 .8082 .5563 .073(10) H(9B) .8672 .8339 .5680 .073(10) H(10A) .7497 .6444 .5723 .073(10) H(10B) .8389 .6848 .5020 .073(10) H(11A) 1.0302 .6010 .5770 .073(10) H(11B) 1.0743 .7121 .5772 .073(10) H(12A) .8949 .6195 .6913 .073(10) H(13A) 1.1838 .5816 .6964 .073(10) H(14A) 1.2288 .5974 .8215 .073(10) H(14B) 1.0385 .5805 .8098 .073(10) H(15A) 1.0759 .8584 .6516 .073(10) H(15B) 1.0155 .9019 .7266 .073(10) H(16A) 1.2997 .8590 .7314 .073(10) H(17A) 1.3826 .6945 .7259 .073(10) H(17B) 1.2926 .7235 .6522 .073(10) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N(1) Co(1) N(2) 108.4(7) N(2) Co(1) N(3) 109.7(6) N(2) Co(1) N(4) 112.9(6) Co(1) N(1) C(1) 171.4(16) Co(1) N(2) C(2) 166.9(15) Co(1) N(3) C(3) 113.0(9) C(3) N(3) C(7) 110.5(12) C(3) N(3) C(14) 111.0(12) N(3) C(3) C(4) 107.5(13) C(4) C(3) C(16) 116.7(15) C(4) C(5) C(6) 111.1(15) N(3) C(7) C(6) 110.3(13) Co(1) N(4) C(12) 107.9(10) Co(1) N(4) C(15) 107.4(10) C(12) N(4) C(15) 115.6(12) C(8) C(9) C(10) 111.1(15) C(10) C(11) C(12) 111.6(14) N(4) C(12) C(13) 106.5(13) C(12) C(13) C(14) 114.8(14) C(14) C(13) C(17) 107.8(14) N(4) C(15) C(16) 112.0(14) C(3) C(16) C(17) 109.3(16) C(13) C(17) C(16) 105.8(15) N(1) Co(1) N(3) 122.2(6) N(1) Co(1) N(4) 112.9(6) N(3) Co(1) N(4) 89.8(5) N(1) C(1) S(1) 178.(2) N(2) C(2) S(2) 176.8(15) Co(1) N(3) C(7) 111.1(10) Co(1) N(3) C(14) 105.0(9) C(7) N(3) C(14) 105.9(11) N(3) C(3) C(16) 110.2(14) C(3) C(4) C(5) 113.7(15) C(5) C(6) C(7) 111.5(14) Co(1) N(4) C(8) 104.0(10) C(8) N(4) C(12) 106.9(13) C(8) N(4) C(15) 114.2(14) N(4) C(8) C(9) 115.4(15) C(9) C(10) C(11) 107.9(15) N(4) C(12) C(11) 112.3(14) C(11) C(12) C(13) 112.5(14) C(12) C(13) C(17) 113.8(16) N(3) C(14) C(13) 112.1(13) C(3) C(16) C(15) 116.3(16) C(15) C(16) C(17) 109.7(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Co(1) N(1) 1.955(16) Co(1) N(3) 2.042(13) N(1) C(1) 1.13(3) N(2) C(2) 1.15(3) N(3) C(3) 1.49(2) N(3) C(14) 1.49(2) C(3) C(16) 1.49(2) C(5) C(6) 1.53(3) N(4) C(8) 1.48(2) N(4) C(15) 1.49(2) C(9) C(10) 1.49(3) C(13) C(14) 1.55(2) C(15) C(16) 1.54(3) Co(1) N(2) 1.944(17) Co(1) N(4) 2.049(12) C(1) S(1) 1.58(2) C(2) S(2) 1.584(19) N(3) C(7) 1.53(2) C(3) C(4) 1.50(2) C(4) C(5) 1.46(3) C(6) C(7) 1.51(2) N(4) C(12) 1.50(2) C(8) C(9) 1.51(3) C(10) C(11) 1.50(3) C(12) C(13) 1.57(3) C(13) C(17) 1.48(3) C(16) C(17) 1.53(3) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139053488