#------------------------------------------------------------------------------ #$Date: 2022-10-03 15:40:12 +0100 (Mon, 03 Oct 2022) $ #$Revision: 278324 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002029.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_2002029 loop_ _publ_author_name 'Searle, G. H.' 'Tiekink, E. R. T.' 'Atkinson, I. M.' 'Keene, F. R.' _publ_section_title ; Structure of the stable isomer of the bis(ethane-1,2-diamine)(N-methylethane-1,2-diamine)cobalt(III) cation, [Co(meen)(en)~2~]^3+^ ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 13 _journal_page_last 16 _journal_paper_doi 10.1107/S0108270192005092 _journal_volume 49 _journal_year 1993 _chemical_formula_moiety 'C7 H26 Co1 N6,3(Cl1 O4),H2 O1' _chemical_formula_sum 'C7 H28 Cl3 Co N6 O13' _chemical_formula_weight 569.6 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 90.300(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.2800(10) _cell_length_b 13.905(2) _cell_length_c 14.533(2) _cell_volume 2077.4(5) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.7107 _exptl_absorpt_coefficient_mu 1.284 _exptl_crystal_density_diffrn 1.821 _exptl_crystal_F_000 1176 _cod_data_source_file as0569.cif _cod_data_source_block as0569_structure_1_of_1 _cod_original_cell_volume 2077(2) _cod_original_formula_sum 'C7 H28 Cl3 Co1 N6 O13' _cod_database_code 2002029 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Co -.01083(7) .25098(6) .70115(5) N(1) -.1533(5) .2664(3) .7897(4) N(2) .0021(5) .3944(3) .7048(4) N(3) -.1353(5) .2586(4) .5974(3) N(4) .1238(5) .2397(4) .6042(4) N(5) .1163(5) .2356(3) .8017(4) N(6) -.0242(5) .1095(3) .7066(4) C(1) -.1953(6) .3685(5) .7938(5) C(2) -.0716(6) .4292(5) .7867(5) C(3) .1301(6) .4428(5) .7015(6) C(4) -.0661(7) .2741(6) .5091(5) C(5) .0598(8) .2235(7) .5129(6) C(6) .1078(7) .1362(5) .8389(5) C(7) .0836(7) .0691(5) .7615(6) Cl(1) .2598(2) .4732(2) .43460(10) O(1) .2777(8) .4362(6) .3459(5) O(2) .1297(7) .4940(7) .4490(6) O(3) .3127(8) .4154(7) .5054(6) O(4) .3175(10) .5652(6) .4322(7) Cl(2) .2508(3) .47070(10) -.0237(2) O(5) .2749(7) .4514(5) .0682(4) O(6) .2225(8) .3900(6) -.0735(5) O(7) .2287(12) .5522(8) -.0498(8) O(8) .3948(13) .4837(12) -.0587(13) O(8') .0956(12) .4952(11) -.0085(10) Cl(3) -.0201(2) .25150(10) .22820(10) O(9) 0.0875(6) .2892(7) .1868(6) O(10) -.0949(9) .1979(8) .1648(7) O(11) -.1086(8) .3197(6) .2558(10) O(12) .0091(10) .1791(8) .2973(7) O(12') 0.033(2) .277(3) .3002(14) O(w1) .4565(7) .2204(5) .4761(4) H(n11) -.1236(5) .2464(3) .8502(4) H(n12) -.2263(5) .2267(3) .7708(4) H(n2) -.0341(5) .4126(3) .6455(4) H(n31) -.1947(5) .3117(4) .6078(3) H(n32) -.1841(5) .1990(4) .5938(3) H(n41) .1805(5) .1859(4) .6184(4) H(n42) .1745(5) .2985(4) .6021(4) H(n51) .0976(5) .2816(3) .8501(4) H(n52) .2033(5) .2468(3) .7785(4) H(n61) -.0207(5) .0837(3) .6447(4) H(n62) -.1062(5) .0918(3) .7347(4) H(11) -.2532(6) .3829(5) .7427(5) H(12) -.2394(6) .3815(5) .8513(5) H(21) -.0192(6) .4211(5) .8418(5) H(22) -.0939(6) .4965(5) .7793(5) H(31) .1780(6) .4205(5) .6483(6) H(32) .1788(6) .4279(5) .7571(6) H(33) .1176(6) .5118(5) .6972(6) H(41) -.0514(7) .3423(6) .4999(5) H(42) -.1182(7) .2490(6) .4587(5) H(51) .0454(8) .1552(7) .5041(6) H(52) .1158(8) .2476(7) .4645(6) H(61) .0364(7) .1322(5) .8821(5) H(62) .1885(7) .1195(5) .8698(5) H(71) .0602(7) .0061(5) .7847(6) H(72) .1611(7) .0640(5) .7241(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N(1) Co 1.967(5) N(3) Co 1.976(5) N(5) Co 1.967(5) C(1) N(1) 1.486(8) C(3) N(2) 1.480(7) C(5) N(4) 1.496(10) C(7) N(6) 1.473(8) C(5) C(4) 1.474(11) O(1) Cl(1) 1.402(7) O(3) Cl(1) 1.413(7) O(5) Cl(2) 1.383(6) O(7) Cl(2) 1.216(10) O(8') Cl(2) 1.648(12) O(9) Cl(3) 1.366(6) O(11) Cl(3) 1.376(7) O(12') Cl(3) 1.229(19) O(12') O(11) 1.69(2) N(2) Co 1.999(5) N(4) Co 1.986(5) N(6) Co 1.974(5) C(2) N(2) 1.495(8) C(4) N(3) 1.486(9) C(6) N(5) 1.487(8) C(2) C(1) 1.529(8) C(7) C(6) 1.481(10) O(2) Cl(1) 1.385(7) O(4) Cl(1) 1.410(9) O(6) Cl(2) 1.366(7) O(8) Cl(2) 1.578(12) O(8') O(7) 1.694(17) O(10) Cl(3) 1.410(9) O(12) Cl(3) 1.452(10) O(12') O(9) 1.75(2) O(12') O(12) 1.39(4)