#------------------------------------------------------------------------------ #$Date: 2018-01-30 14:30:45 +0000 (Tue, 30 Jan 2018) $ #$Revision: 205898 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101065.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_2101065 loop_ _publ_author_name 'Sakai, Y.' 'Ohashi, Y.' 'Yamanaka, M.' 'Kobayashi, Y.' 'Arai, Y.' 'Ohgo, Y.' _publ_section_title ; Crystalline-state reaction of cobaloxime complexes. 17. Requirements for racemization of the bulky dimethoxycarbonylethyl group ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1010 _journal_page_last 1014 _journal_paper_doi 10.1107/S0108768193007104 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C22 H34 Co N5 O8' _chemical_formula_weight 555.5 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _cell_angle_alpha 90.0 _cell_angle_beta 102.570(10) _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 9.1250(10) _cell_length_b 15.820(2) _cell_length_c 9.3480(10) _cell_volume 1317.1(3) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.732 _exptl_crystal_density_diffrn 1.40 _exptl_crystal_F_000 584 _cod_data_source_file as0638.cif _cod_data_source_block as0638a _cod_original_cell_volume 1317.00(10) _cod_database_code 2101065 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Co .67240(10) .2662 .59000(10) N(1) .8742(6) .3010(4) .6164(7) N(2) .7281(6) .2546(5) .7946(6) N(3) .4687(6) .2349(4) .5618(7) N(4) .6181(6) .2769(5) .3833(6) O(1) .9397(5) .3196(4) .5050(6) O(2) .6338(6) .2253(3) .8739(5) O(3) .4062(6) .2097(4) .6730(6) O(4) .7184(6) .2944(4) .3006(5) C(1) .9489(8) .3045(5) .7500(8) C(2) .8643(7) .2787(6) .8567(7) C(3) .3886(9) .2356(5) .4310(10) C(4) .4783(8) .2608(7) .3226(7) C(5) 1.1120(10) .3324(6) .7860(10) C(6) .9210(10) .2732(9) 1.0193(9) C(7) .2270(10) .2124(8) .3900(10) C(8) .4124(9) .2698(9) .1610(8) C(9) .6184(8) .3900(4) .6280(8) C(10) .5621(9) .4330(5) .4863(8) O(5) .4306(7) .4426(4) .4276(6) O(6) .6732(7) .4605(4) .4259(6) C(11) .6320(10) .4911(7) .2780(10) C(12) .5076(9) .4006(5) .7265(9) C(13) .4900(10) .4913(6) .7700(8) O(7) .5448(7) .5515(4) .7259(7) O(8) .4052(7) .4959(4) .8690(7) C(14) .3810(10) .5806(6) .9210(10) N(5) .7223(7) .1401(4) .5589(7) C(15) .8803(9) .1070(5) .5785(9) C(16) .9430(9) .0821(5) .7350(10) C(17) 1.0830(10) .1092(6) .8100(10) C(18) 1.145(2) .0820(10) .953(2) C(19) 1.065(2) .0310(10) 1.017(2) C(20) .932(2) .0020(10) .949(2) C(21) .8700(10) .0269(7) .8080(10) C(22) .8860(10) .0316(7) .4740(10) H(2O) .4976 .2160 .7536 H(1O) .8509 .3095 .4230 H(71) .1678 .2504 .4419 H(72) .1895 .2188 .2815 H(73) .2136 .1524 .4184 H(81) .4230 .3297 .1306 H(82) .4669 .2316 .1049 H(83) .3037 .2541 .1402 H(51) 1.1726 .2931 .7390 H(52) 1.1195 .3911 .7489 H(53) 1.1501 .3314 .8950 H(61) .9161 .2132 1.0517 H(62) 1.0277 .2932 1.0454 H(63) .8580 .3095 1.0694 H(91) .7135 .4190 .6771 H(111) .7241 .5089 .2443 H(112) .5800 .4451 .2124 H(113) .5627 .5406 .2733 H(121) .4074 .3792 .6732 H(122) .5433 .3664 .8174 H(141) .4800 .6058 .9701 H(142) .3326 .6168 .8365 H(143) .3148 .5772 .9932 H(51N) .6752 .1070 .6282 H(52N) .6712 .1263 .4557 H(151) .9443 .1534 .5525 H(171) 1.1407 .1494 .7607 H(181) 1.2476 .1007 1.0052 H(191) 1.1069 .0128 1.1206 H(201) .8760 -.0384 1.0006 H(211) .7693 .0045 .7584 H(221) .8233 -.0157 .4989 H(222) .8468 .0498 .3708 H(223) .9924 .0121 .4866 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N(1) Co N(2) 81.7(3) N(1) Co N(3) 178.2(2) N(1) Co N(4) 97.9(3) N(1) Co C(9) 87.9(3) N(1) Co N(5) 93.5(2) N(2) Co N(3) 99.0(3) N(2) Co N(4) 179.3(3) N(2) Co C(9) 86.5(3) N(2) Co N(5) 91.7(3) N(3) Co N(4) 81.4(3) N(3) Co C(9) 90.5(3) N(3) Co N(5) 88.1(2) N(4) Co C(9) 94.1(3) N(4) Co N(5) 87.7(3) C(9) Co N(5) 177.6(3) Co N(1) O(1) 123.4(4) Co N(1) C(1) 115.8(6) O(1) N(1) C(1) 120.8(6) N(1) C(1) C(2) 114.1(6) N(1) C(1) C(5) 121.1(7) C(2) C(1) C(5) 124.9(6) Co C(9) C(10) 109.3(5) Co C(9) C(12) 115.0(5) C(10) C(9) C(12) 110.2(6) C(9) C(10) O(5) 125.3(8) C(9) C(10) O(6) 112.4(6) O(5) C(10) O(6) 122.3(7) C(10) O(6) C(11) 116.9(7) C(9) C(12) C(13) 113.0(7) C(12) C(13) O(7) 126.3(8) C(12) C(13) O(8) 110.5(7) O(7) C(13) O(8) 123.2(8) C(13) O(8) C(14) 115.8(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Co N(1) 1.886(6) Co N(2) 1.878(6) Co N(3) 1.887(6) Co N(4) 1.895(5) Co C(9) 2.069(7) Co N(5) 2.081(6) N(1) O(1) 1.340(9) N(1) C(1) 1.287(9) N(2) O(2) 1.335(9) N(2) C(2) 1.309(9) N(3) O(3) 1.349(9) N(3) C(3) 1.280(10) N(4) O(4) 1.349(8) N(4) C(4) 1.304(9) C(1) C(2) 1.450(10) C(1) C(5) 1.510(10) C(2) C(6) 1.500(10) C(3) C(4) 1.490(10) C(3) C(7) 1.490(10) C(4) C(8) 1.510(10) C(9) C(10) 1.480(10) C(9) C(12) 1.520(10) C(10) O(5) 1.215(9) C(10) O(6) 1.340(10) O(6) C(11) 1.440(10) C(12) C(13) 1.510(10) C(13) O(7) 1.190(10) C(13) O(8) 1.330(10) O(8) C(14) 1.460(10) N(5) C(15) 1.510(10) C(15) C(16) 1.500(10) C(15) C(22) 1.550(10) C(16) C(17) 1.380(10) C(16) C(21) 1.370(10) C(17) C(18) 1.41(2) C(18) C(19) 1.32(3) C(19) C(20) 1.33(3) C(20) C(21) 1.37(2) O(1) H(1O) 1.000 O(3) H(2O) 1.000 C(5) H(51) 1.000 C(5) H(52) 1.000 C(5) H(53) 1.000 C(6) H(61) 1.000 C(6) H(62) 1.000 C(6) H(63) 1.000 C(7) H(71) 1.000 C(7) H(72) 1.000 C(7) H(73) 1.000 C(8) H(81) 1.000 C(8) H(82) 1.000 C(8) H(83) 1.000 C(9) H(91) 1.000 C(11) H(111) 1.000 C(11) H(112) 1.000 C(11) H(113) 1.000 C(12) H(121) 1.000 C(12) H(122) 1.000 C(14) H(141) 1.000 C(14) H(142) 1.000 C(14) H(143) 1.000 N(5) H(51N) 1.000 N(5) H(52N) 1.000 C(15) H(151) 1.000 C(17) H(171) 1.000 C(18) H(181) 1.000 C(19) H(191) 1.000 C(20) H(201) 1.000 C(21) H(211) 1.000 C(22) H(221) 1.000 C(22) H(222) 1.000 C(22) H(223) 1.000