#------------------------------------------------------------------------------ #$Date: 2022-09-27 01:27:33 +0100 (Tue, 27 Sep 2022) $ #$Revision: 278201 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101063.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_2101063 loop_ _publ_author_name 'Takenaka, Y.' 'Ohashi, Y.' 'Tamura, T.' 'Uchida, A.' 'Sasada, Y.' _publ_section_title ; Three polymorphs of (rac-1-cyanoethyl)(pyrrolidine)cobaloxime ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1015 _journal_page_last 1020 _journal_paper_doi 10.1107/S0108768193007347 _journal_volume 49 _journal_year 1993 _chemical_formula_moiety 'C15 H27 Co1 N6 O4' _chemical_formula_sum 'C15 H27 Co N6 O4' _chemical_formula_weight 414.4 _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 98.71(2) _cell_angle_beta 90.17(4) _cell_angle_gamma 98.52(3) _cell_formula_units_Z 4 _cell_length_a 11.723(2) _cell_length_b 15.658(3) _cell_length_c 11.118(2) _cell_volume 1994.3(7) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.7107 _exptl_absorpt_coefficient_mu 0.887 _exptl_crystal_density_diffrn 1.38 _exptl_crystal_density_meas 1.39 _exptl_crystal_F_000 872 _cod_data_source_file as0637.cif _cod_data_source_block as0637a _cod_original_cell_volume 1994.2(8) _cod_original_formula_sum 'C15 H27 Co1 N6 O4' _cod_database_code 2101063 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Co(1A) .79694 .75184 .68943 N(1A) .8060(10) .6700(7) .5469(8) N(2A) .9087(8) .6891(6) .7461(8) N(3A) .7937(8) .8361(6) .8295(8) N(4A) .6861(7) .8108(6) .6357(8) O(1A) .7400(10) .6692(7) .4460(7) O(2A) .9522(8) .7093(6) .8603(7) O(3A) .8554(8) .8364(6) .9304(6) O(4A) .6382(7) .7895(6) .5215(8) C(1A) .8730(10) .6133(9) .5540(10) C(2A) .9320(10) .6240(8) .6690(10) C(3A) .7220(10) .8914(7) .8240(10) C(4A) .6581(9) .8776(8) .7050(10) C(5A) .887(2) .5430(10) .447(2) C(6A) 1.0180(10) .5660(10) .705(2) C(7A) .710(2) .9640(10) .9280(10) C(8A) .5760(10) .9360(10) .676(2) N(5A) .9292(7) .8307(6) .6236(8) C(9A) 1.0200(10) .8800(10) .7120(10) C(10A) 1.0960(10) .9460(10) .6440(10) C(11A) 1.0250(10) .9539(9) .5320(10) C(12A) .9040(10) .9003(9) .5530(10) C(13A) .6740(10) .6671(9) .7590(10) C(14A) .594(2) .6030(10) .669(2) C(15A) .6080(10) .7135(9) .8460(10) N(6A) .5500(10) .7455(9) .9150(10) Co(1B) .20530(10) .24810(10) .31010(10) N(1B) .2067(8) .3315(6) .4516(8) N(2B) .3380(7) .3244(6) .2844(8) N(3B) .2054(8) .1646(7) .1690(8) N(4B) .0666(7) .1762(6) .3395(8) O(1B) .1253(7) .3227(6) .5362(7) O(2B) .4019(7) .3110(6) .1796(8) O(3B) .2847(7) .1682(6) .0838(7) O(4B) .0027(6) .1929(6) .4322(8) C(1B) .2921(8) .3967(7) .4650(10) C(2B) .3693(8) .3914(8) .3630(10) C(3B) .1200(10) .0998(8) .1550(10) C(4B) .0363(9) .1056(7) .2520(10) C(5B) .3020(10) .4680(10) .5740(10) C(6B) .4740(10) .4610(10) .3570(10) C(7B) .1070(10) .0294(9) .0440(10) C(8B) -.0740(10) .0466(8) .2560(10) N(5B) .3080(6) .1847(6) .4072(7) C(9B) .4070(10) .1474(9) .3440(10) C(10B) .4570(10) .0971(8) .4350(10) C(11B) .3550(10) .0663(8) .5080(10) C(12B) .2550(10) .1124(8) .4710(10) C(13B) .1170(10) .3207(9) .2150(10) C(14B) .062(2) .3960(10) .289(2) C(15B) .0280(10) .2620(8) .1320(10) N(6B) -.0409(9) .2215(8) .0680(10) Co(1C) .70690(10) .30248(9) .83200(10) N(1C) .8558(7) .3708(5) .8554(7) N(2C) .7970(8) .2117(6) .7834(8) N(3C) .5594(6) .2365(6) .8104(7) N(4C) .6185(7) .3920(6) .8814(8) O(1C) .8690(7) .4545(5) .8950(8) O(2C) .7472(7) .1302(5) .7430(7) O(3C) .5437(7) .1496(5) .7640(7) O(4C) .6647(8) .4760(5) .9170(9) C(1C) .9424(8) .3273(7) .8368(9) C(2C) .9062(8) .2345(7) .7903(9) C(3C) .4725(9) .2760(10) .8376(9) C(4C) .5060(10) .3678(9) .8819(9) C(5C) 1.0660(10) .3677(9) .8560(10) C(6C) .9910(10) .1720(9) .7560(10) C(7C) .3490(10) .2310(10) .8210(10) C(8C) .4220(10) .4330(10) .9200(10) C(9C) .6480(10) .2000(10) 1.0460(10) N(5C) .7239(7) .2764(6) 1.0057(7) C(10C) .681(2) .206(2) 1.180(2) C(11C) .711(2) .296(2) 1.2240(10) C(12C) .7160(10) .3490(10) 1.1090(10) C(13C) .7070(10) .3360(10) .6600(10) C(14C) .790(2) .304(2) .5690(10) C(15C) .5890(10) .3297(8) .6120(10) N(6C) .4990(10) .3235(8) .5730(10) Co(1D) .29300(10) .73431(9) .19200(10) N(1D) .4132(7) .6660(6) .1690(7) N(2D) .4216(8) .8248(7) .2299(8) N(3D) .1720(7) .8018(6) .2122(7) N(4D) .1685(6) .6444(5) .1530(8) O(1D) .3918(8) .5775(6) .1394(8) O(2D) .4022(8) .9077(6) .2646(9) O(3D) .1915(7) .8886(5) .2511(8) O(4D) .1790(8) .5590(5) .1219(8) C(1D) .5182(9) .7080(9) .1847(8) C(2D) .5206(8) .8018(9) .2198(9) C(3D) .0684(7) .7597(7) .1878(8) C(4D) .0655(9) .6652(7) .1526(8) C(5D) .6200(10) .6580(10) .1680(10) C(6D) .6300(10) .8670(10) .2450(10) C(7D) -.0400(10) .8023(9) .2030(10) C(8D) -.0430(10) .6035(9) .1200(10) C(9D) .296(2) .8430(10) -.0170(10) N(5D) .3149(7) .7529(6) .0155(7) C(10D) .305(2) .831(2) -.156(2) C(11D) .2780(10) .732(2) -.2000(10) C(12D) .2560(10) .6870(10) -.0850(10) C(13D) .2830(10) .7100(10) .3680(10) C(14D) .370(2) .708(2) .4430(10) C(15D) .1730(10) .7190(10) .4170(10) N(6D) .0880(10) .7250(10) .4630(10) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N(1A) Co(1A) N(2A) 81.3(4) N(1A) Co(1A) N(3A) 177.7(4) N(1A) Co(1A) N(4A) 98.7(4) N(1A) Co(1A) N(5A) 87.5(4) N(1A) Co(1A) C(13A) 91.5(5) N(2A) Co(1A) N(3A) 98.4(4) N(2A) Co(1A) N(4A) 178.7(4) N(2A) Co(1A) N(5A) 88.3(4) N(2A) Co(1A) C(13A) 87.2(5) N(3A) Co(1A) N(4A) 81.7(4) N(3A) Co(1A) N(5A) 90.3(4) N(3A) Co(1A) C(13A) 90.7(5) N(4A) Co(1A) N(5A) 93.0(4) N(4A) Co(1A) C(13A) 91.5(5) N(5A) Co(1A) C(13A) 175.5(5) Co(1A) N(1A) O(1A) 121.7(9) Co(1A) N(1A) C(1A) 115.9(8) O(1A) N(1A) C(1A) 122.0(10) Co(1A) N(2A) O(2A) 121.1(7) Co(1A) N(2A) C(2A) 114.5(8) O(2A) N(2A) C(2A) 124.0(10) Co(1A) N(3A) O(3A) 122.7(8) Co(1A) N(3A) C(3A) 115.5(8) O(3A) N(3A) C(3A) 121.7(9) Co(1A) N(4A) O(4A) 122.1(7) Co(1A) N(4A) C(4A) 119.4(8) O(4A) N(4A) C(4A) 118.0(10) N(1A) C(1A) C(2A) 114.0(10) N(1A) C(1A) C(5A) 121.0(10) C(2A) C(1A) C(5A) 125(2) N(2A) C(2A) C(1A) 115.0(10) N(2A) C(2A) C(6A) 120.0(10) C(1A) C(2A) C(6A) 126.0(10) N(3A) C(3A) C(4A) 113.3(9) N(3A) C(3A) C(7A) 122.0(10) C(4A) C(3A) C(7A) 124.0(10) N(4A) C(4A) C(3A) 110.0(10) N(4A) C(4A) C(8A) 128.0(10) C(3A) C(4A) C(8A) 122.0(10) Co(1A) N(5A) C(9A) 117.5(8) Co(1A) N(5A) C(12A) 120.0(7) C(9A) N(5A) C(12A) 102.0(10) N(5A) C(9A) C(10A) 107.0(10) C(9A) C(10A) C(11A) 106.0(10) C(10A) C(11A) C(12A) 103.0(10) N(5A) C(12A) C(11A) 105.0(10) Co(1A) C(13A) C(14A) 117.0(10) Co(1A) C(13A) C(15A) 110.5(9) C(14A) C(13A) C(15A) 110.0(10) C(13A) C(15A) N(6A) 175.0(10) N(1B) Co(1B) N(2B) 80.2(4) N(1B) Co(1B) N(3B) 179.4(4) N(1B) Co(1B) N(4B) 97.3(4) N(1B) Co(1B) N(5B) 86.9(4) N(1B) Co(1B) C(13B) 90.9(5) N(2B) Co(1B) N(3B) 99.5(4) N(2B) Co(1B) N(4B) 176.8(4) N(2B) Co(1B) N(5B) 87.8(4) N(2B) Co(1B) C(13B) 86.8(5) N(3B) Co(1B) N(4B) 83.0(4) N(3B) Co(1B) N(5B) 92.6(4) N(3B) Co(1B) C(13B) 89.5(5) N(4B) Co(1B) N(5B) 94.2(4) N(4B) Co(1B) C(13B) 91.2(5) N(5B) Co(1B) C(13B) 174.4(4) Co(1B) N(1B) O(1B) 121.3(6) Co(1B) N(1B) C(1B) 116.5(7) O(1B) N(1B) C(1B) 122.1(9) Co(1B) N(2B) O(2B) 121.8(6) Co(1B) N(2B) C(2B) 119.2(8) O(2B) N(2B) C(2B) 118.9(9) Co(1B) N(3B) O(3B) 124.6(7) Co(1B) N(3B) C(3B) 116.5(8) O(3B) N(3B) C(3B) 119.0(9) Co(1B) N(4B) O(4B) 123.9(7) Co(1B) N(4B) C(4B) 114.4(7) O(4B) N(4B) C(4B) 121.7(8) N(1B) C(1B) C(2B) 112.0(9) N(1B) C(1B) C(5B) 121.0(10) C(2B) C(1B) C(5B) 127.0(10) N(2B) C(2B) C(1B) 112.0(9) N(2B) C(2B) C(6B) 126.0(10) C(1B) C(2B) C(6B) 122.0(10) N(3B) C(3B) C(4B) 113.6(9) N(3B) C(3B) C(7B) 122.0(10) C(4B) C(3B) C(7B) 124.0(10) N(4B) C(4B) C(3B) 112.5(9) N(4B) C(4B) C(8B) 121.0(10) C(3B) C(4B) C(8B) 126.0(10) Co(1B) N(5B) C(9B) 118.3(7) Co(1B) N(5B) C(12B) 120.0(6) C(9B) N(5B) C(12B) 102.5(9) N(5B) C(9B) C(10B) 105.0(10) C(9B) C(10B) C(11B) 104.0(10) C(10B) C(11B) C(12B) 106.0(10) N(5B) C(12B) C(11B) 106.5(9) Co(1B) C(13B) C(14B) 117.0(10) Co(1B) C(13B) C(15B) 110.0(9) C(14B) C(13B) C(15B) 110.0(10) C(13B) C(15B) N(6B) 176.0(10) N(1C) Co(1C) N(2C) 81.7(4) N(1C) Co(1C) N(3C) 179.2(4) N(1C) Co(1C) N(4C) 98.2(4) N(1C) Co(1C) N(5C) 87.3(3) N(1C) Co(1C) C(13C) 86.7(4) N(2C) Co(1C) N(3C) 99.1(4) N(2C) Co(1C) N(4C) 179.5(4) N(2C) Co(1C) N(5C) 86.7(4) N(2C) Co(1C) C(13C) 92.6(5) N(3C) Co(1C) N(4C) 81.0(4) N(3C) Co(1C) N(5C) 92.4(3) N(3C) Co(1C) C(13C) 93.5(4) N(4C) Co(1C) N(5C) 92.8(4) N(4C) Co(1C) C(13C) 87.9(5) N(5C) Co(1C) C(13C) 174.0(4) Co(1C) N(1C) O(1C) 121.6(7) Co(1C) N(1C) C(1C) 115.5(6) O(1C) N(1C) C(1C) 122.8(8) Co(1C) N(2C) O(2C) 121.2(7) Co(1C) N(2C) C(2C) 115.9(7) O(2C) N(2C) C(2C) 123.0(9) Co(1C) N(3C) O(3C) 121.6(6) Co(1C) N(3C) C(3C) 117.7(8) O(3C) N(3C) C(3C) 120.7(8) Co(1C) N(4C) O(4C) 123.5(7) Co(1C) N(4C) C(4C) 115.9(8) O(4C) N(4C) C(4C) 121.0(10) N(1C) C(1C) C(2C) 112.9(8) N(1C) C(1C) C(5C) 124.0(10) C(2C) C(1C) C(5C) 123.0(10) N(2C) C(2C) C(1C) 113.9(9) N(2C) C(2C) C(6C) 123.5(9) C(1C) C(2C) C(6C) 122.5(8) N(3C) C(3C) C(4C) 112.5(9) N(3C) C(3C) C(7C) 123.0(10) C(4C) C(3C) C(7C) 125.0(10) N(4C) C(4C) C(3C) 113.0(10) N(4C) C(4C) C(8C) 123.0(10) C(3C) C(4C) C(8C) 124.0(10) Co(1C) N(5C) C(9C) 120.0(7) Co(1C) N(5C) C(12C) 117.8(9) C(9C) N(5C) C(12C) 102.4(9) N(5C) C(9C) C(10C) 104.0(10) C(9C) C(10C) C(11C) 106(2) C(10C) C(11C) C(12C) 108.0(10) N(5C) C(12C) C(11C) 101.0(10) Co(1C) C(13C) C(14C) 120.0(10) Co(1C) C(13C) C(15C) 111.2(8) C(14C) C(13C) C(15C) 114.0(10) C(13C) C(15C) N(6C) 179.0(10) N(1D) Co(1D) N(2D) 81.0(4) N(1D) Co(1D) N(3D) 179.0(3) N(1D) Co(1D) N(4D) 98.2(4) N(1D) Co(1D) N(5D) 86.5(4) N(1D) Co(1D) C(13D) 88.3(5) N(2D) Co(1D) N(3D) 99.6(4) N(2D) Co(1D) N(4D) 179.0(4) N(2D) Co(1D) N(5D) 86.1(4) N(2D) Co(1D) C(13D) 92.8(5) N(3D) Co(1D) N(4D) 81.3(4) N(3D) Co(1D) N(5D) 92.7(4) N(3D) Co(1D) C(13D) 92.5(5) N(4D) Co(1D) N(5D) 93.3(3) N(4D) Co(1D) C(13D) 87.7(5) N(5D) Co(1D) C(13D) 174.8(5) Co(1D) N(1D) O(1D) 121.9(6) Co(1D) N(1D) C(1D) 116.4(8) O(1D) N(1D) C(1D) 122.0(10) Co(1D) N(2D) O(2D) 119.0(7) Co(1D) N(2D) C(2D) 116.4(9) O(2D) N(2D) C(2D) 125.0(10) Co(1D) N(3D) O(3D) 122.0(6) Co(1D) N(3D) C(3D) 116.2(7) O(3D) N(3D) C(3D) 121.7(9) Co(1D) N(4D) O(4D) 124.3(6) Co(1D) N(4D) C(4D) 118.1(7) O(4D) N(4D) C(4D) 117.5(8) N(1D) C(1D) C(2D) 112.0(10) N(1D) C(1D) C(5D) 120.0(10) C(2D) C(1D) C(5D) 128.0(10) N(2D) C(2D) C(1D) 113.9(9) N(2D) C(2D) C(6D) 122.0(10) C(1D) C(2D) C(6D) 124.0(10) N(3D) C(3D) C(4D) 113.2(9) N(3D) C(3D) C(7D) 124.0(10) C(4D) C(3D) C(7D) 122.9(8) N(4D) C(4D) C(3D) 111.1(8) N(4D) C(4D) C(8D) 126.0(10) C(3D) C(4D) C(8D) 123.0(10) Co(1D) N(5D) C(9D) 117.4(7) Co(1D) N(5D) C(12D) 120.3(8) C(9D) N(5D) C(12D) 105.0(10) N(5D) C(9D) C(10D) 104.0(10) C(9D) C(10D) C(11D) 106(2) C(10D) C(11D) C(12D) 107.0(10) N(5D) C(12D) C(11D) 104.0(10) Co(1D) C(13D) C(14D) 127.0(10) Co(1D) C(13D) C(15D) 112.0(10) C(14D) C(13D) C(15D) 118.0(10) C(13D) C(15D) N(6D) 176(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Co(1A) N(1A) 1.894(9) Co(1A) N(2A) 1.910(10) Co(1A) N(3A) 1.887(9) Co(1A) N(4A) 1.850(10) Co(1A) N(5A) 2.044(9) Co(1A) C(13A) 2.050(10) N(1A) O(1A) 1.350(10) N(1A) C(1A) 1.28(2) N(2A) O(2A) 1.340(10) N(2A) C(2A) 1.29(2) N(3A) O(3A) 1.330(10) N(3A) C(3A) 1.30(2) N(4A) O(4A) 1.360(10) N(4A) C(4A) 1.290(10) C(1A) C(2A) 1.42(2) C(1A) C(5A) 1.52(2) C(2A) C(6A) 1.54(2) C(3A) C(4A) 1.49(2) C(3A) C(7A) 1.52(2) C(4A) C(8A) 1.48(2) N(5A) C(9A) 1.49(2) N(5A) C(12A) 1.50(2) C(9A) C(10A) 1.54(2) C(10A) C(11A) 1.53(2) C(11A) C(12A) 1.58(2) C(13A) C(14A) 1.51(2) C(13A) C(15A) 1.42(2) C(15A) N(6A) 1.14(2) Co(1B) N(1B) 1.885(9) Co(1B) N(2B) 1.866(9) Co(1B) N(3B) 1.885(9) Co(1B) N(4B) 1.895(8) Co(1B) N(5B) 2.067(9) Co(1B) C(13B) 2.05(2) N(1B) O(1B) 1.350(10) N(1B) C(1B) 1.310(10) N(2B) O(2B) 1.390(10) N(2B) C(2B) 1.260(10) N(3B) O(3B) 1.330(10) N(3B) C(3B) 1.300(10) N(4B) O(4B) 1.290(10) N(4B) C(4B) 1.360(10) C(1B) C(2B) 1.45(2) C(1B) C(5B) 1.51(2) C(2B) C(6B) 1.52(2) C(3B) C(4B) 1.46(2) C(3B) C(7B) 1.52(2) C(4B) C(8B) 1.48(2) N(5B) C(9B) 1.50(2) N(5B) C(12B) 1.48(2) C(9B) C(10B) 1.54(2) C(10B) C(11B) 1.51(2) C(11B) C(12B) 1.55(2) C(13B) C(14B) 1.56(2) C(13B) C(15B) 1.49(2) C(15B) N(6B) 1.130(10) Co(1C) N(1C) 1.902(8) Co(1C) N(2C) 1.909(9) Co(1C) N(3C) 1.872(7) Co(1C) N(4C) 1.882(9) Co(1C) N(5C) 2.048(8) Co(1C) C(13C) 2.060(10) N(1C) O(1C) 1.300(10) N(1C) C(1C) 1.300(10) N(2C) O(2C) 1.330(10) N(2C) C(2C) 1.280(10) N(3C) O(3C) 1.370(10) N(3C) C(3C) 1.29(2) N(4C) O(4C) 1.340(10) N(4C) C(4C) 1.310(10) C(1C) C(2C) 1.470(10) C(1C) C(5C) 1.490(10) C(2C) C(6C) 1.51(2) C(3C) C(4C) 1.44(2) C(3C) C(7C) 1.51(2) C(4C) C(8C) 1.54(2) N(5C) C(9C) 1.50(2) N(5C) C(12C) 1.50(2) C(9C) C(10C) 1.52(2) C(10C) C(11C) 1.41(3) C(11C) C(12C) 1.62(3) C(13C) C(14C) 1.49(2) C(13C) C(15C) 1.46(2) C(15C) N(6C) 1.12(2) Co(1D) N(1D) 1.888(9) Co(1D) N(2D) 1.909(9) Co(1D) N(3D) 1.885(9) Co(1D) N(4D) 1.871(7) Co(1D) N(5D) 2.039(8) Co(1D) C(13D) 2.050(10) N(1D) O(1D) 1.360(10) N(1D) C(1D) 1.310(10) N(2D) O(2D) 1.350(10) N(2D) C(2D) 1.270(10) N(3D) O(3D) 1.350(10) N(3D) C(3D) 1.300(10) N(4D) O(4D) 1.350(10) N(4D) C(4D) 1.300(10) C(1D) C(2D) 1.46(2) C(1D) C(5D) 1.52(2) C(2D) C(6D) 1.52(2) C(3D) C(4D) 1.47(2) C(3D) C(7D) 1.52(2) C(4D) C(8D) 1.490(10) N(5D) C(9D) 1.55(2) N(5D) C(12D) 1.49(2) C(9D) C(10D) 1.53(2) C(10D) C(11D) 1.53(4) C(11D) C(12D) 1.55(2) C(13D) C(14D) 1.32(2) C(13D) C(15D) 1.42(2) C(15D) N(6D) 1.13(2)