#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300968.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4300968 _journal_name_full 'Inorganic Chemistry' _journal_year 2005 loop_ _publ_author_name 'Mohamedally Kurmoo' 'Claude Estournes' 'Yoshimi Oka' 'Kumagai, Hitoshi' 'Katsuya Inoue' _chemical_formula_sum 'C16 H16 Co N2 O6' _[local]_cod_chemical_formula_sum_orig 'C16 H16 Co N2 O6 ' _chemical_formula_moiety 'C16 H16 Co N2 O6 ' _chemical_formula_weight 391.25 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 7.620(1) _cell_length_b 9.644(2) _cell_length_c 11.978(2) _cell_angle_alpha 66.552(3) _cell_angle_beta 81.306(2) _cell_angle_gamma 84.953(2) _cell_volume 797.9(2) _cell_formula_units_Z 2 _cell_measurement_temperature 273.2 _exptl_crystal_density_diffrn 1.628 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co(1) Co 0.37971(4) 0.34188(3) 0.73759(3) 0.0246(1) Uani 1.00 d . . . O(1) O -0.1866(3) 1.0356(2) 0.7330(2) 0.0548(7) Uani 1.00 d . . . O(2) O -0.3992(3) 0.9082(2) 0.8803(2) 0.0427(5) Uani 1.00 d . . . O(3) O 0.3622(2) 0.5736(2) 0.6094(2) 0.0338(5) Uani 1.00 d . . . O(4) O 0.4538(2) 0.5184(2) 0.7867(2) 0.0352(5) Uani 1.00 d . . . O(5) O 0.6418(2) 0.3158(2) 0.6487(2) 0.0371(5) Uani 1.00 d . . . O(6) O 0.4280(3) 0.1510(2) 0.8810(2) 0.0394(5) Uani 1.00 d . . . N(1) N 0.1139(3) 0.3517(2) 0.8326(2) 0.0309(5) Uani 1.00 d . . . N(2) N 0.2797(3) 0.2431(2) 0.6317(2) 0.0307(5) Uani 1.00 d . . . C(1) C 0.0357(3) 0.4795(3) 0.8394(2) 0.0300(6) Uani 1.00 d . . . C(2) C -0.1356(3) 0.4925(3) 0.8939(2) 0.0310(6) Uani 1.00 d . . . C(3) C -0.2294(3) 0.3589(3) 0.9504(3) 0.0422(7) Uani 1.00 d . . . C(4) C -0.1507(4) 0.2262(3) 0.9439(3) 0.0507(9) Uani 1.00 d . . . C(5) C 0.0175(3) 0.2269(3) 0.8858(3) 0.0377(7) Uani 1.00 d . . . C(6) C -0.2165(3) 0.6369(3) 0.8888(2) 0.0332(6) Uani 1.00 d . . . C(7) C -0.1468(3) 0.7715(3) 0.8289(2) 0.0349(6) Uani 1.00 d . . . C(8) C -0.2499(4) 0.9173(3) 0.8139(2) 0.0375(7) Uani 1.00 d . . . C(9) C 0.3162(3) 0.0996(3) 0.6458(2) 0.0304(6) Uani 1.00 d . . . C(10) C 0.2625(3) 0.0357(3) 0.5719(2) 0.0272(6) Uani 1.00 d . . . C(11) C 0.1648(3) 0.1273(3) 0.4803(2) 0.0335(6) Uani 1.00 d . . . C(12) C 0.1246(4) 0.2754(3) 0.4657(3) 0.0459(8) Uani 1.00 d . . . C(13) C 0.1830(4) 0.3284(3) 0.5429(3) 0.0386(7) Uani 1.00 d . . . C(14) C 0.3023(3) -0.1218(3) 0.5890(2) 0.0302(6) Uani 1.00 d . . . C(15) C 0.3935(3) -0.2235(3) 0.6726(2) 0.0312(6) Uani 1.00 d . . . C(16) C 0.4078(3) 0.6138(3) 0.6896(2) 0.0287(6) Uani 1.00 d . . . H(1) H 0.1111 0.5640 0.8021 0.0253 Uiso 1.00 calc . . . H(2) H -0.3453 0.3616 0.9784 0.0253 Uiso 1.00 calc . . . H(3) H -0.2114 0.1331 0.9882 0.0253 Uiso 1.00 calc . . . H(4) H 0.0803 0.1341 0.8755 0.0253 Uiso 1.00 calc . . . H(5) H -0.3364 0.6335 0.9224 0.0253 Uiso 1.00 calc . . . H(6) H -0.0230 0.7813 0.7988 0.0253 Uiso 1.00 calc . . . H(7) H 0.3900 0.0569 0.6987 0.0253 Uiso 1.00 calc . . . H(8) H 0.1279 0.0933 0.4229 0.0253 Uiso 1.00 calc . . . H(9) H 0.0682 0.3428 0.3924 0.0253 Uiso 1.00 calc . . . H(10) H 0.1587 0.4362 0.5274 0.0253 Uiso 1.00 calc . . . H(11) H 0.2545 -0.1562 0.5373 0.0253 Uiso 1.00 calc . . . H(12) H 0.4560 -0.2005 0.7305 0.0253 Uiso 1.00 calc . . . H(13) H 0.6450 0.3352 0.5710 0.0440 Uiso 1.00 calc . . . H(14) H 0.7077 0.2227 0.6719 0.0440 Uiso 1.00 calc . . . H(15) H 0.4907 0.0798 0.8867 0.0440 Uiso 1.00 calc . . . H(16) H 0.4123 0.1598 0.9519 0.0440 Uiso 1.00 calc . . . 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 Co(1) 0.0345(2) 0.0171(2) 0.0245(2) 0.0060(1) -0.0049(2) -0.0115(2) O(1) 0.066(1) 0.029(1) 0.059(1) 0.0099(10) 0.008(1) -0.015(1) O(2) 0.054(1) 0.033(1) 0.033(1) 0.0184(9) 0.0040(8) -0.0128(9) O(3) 0.0492(10) 0.0234(9) 0.0313(10) 0.0035(7) -0.0059(8) -0.0140(8) O(4) 0.0432(9) 0.0252(9) 0.040(1) 0.0056(8) -0.0119(8) -0.0148(8) O(5) 0.0419(10) 0.036(1) 0.0309(10) 0.0076(8) -0.0016(8) -0.0138(9) O(6) 0.057(1) 0.0285(10) 0.0284(9) 0.0205(8) -0.0042(8) -0.0117(8) N(1) 0.0345(10) 0.024(1) 0.036(1) 0.0047(8) -0.0034(9) -0.0158(9) N(2) 0.042(1) 0.021(1) 0.032(1) 0.0051(8) -0.0078(8) -0.0144(9) C(1) 0.034(1) 0.023(1) 0.033(1) 0.0042(9) -0.0013(9) -0.014(1) C(2) 0.028(1) 0.032(1) 0.035(1) 0.0106(9) -0.0068(9) -0.016(1) C(3) 0.026(1) 0.036(2) 0.060(2) 0.0022(10) -0.002(1) -0.017(1) C(4) 0.038(1) 0.032(2) 0.080(2) -0.004(1) -0.007(1) -0.018(2) C(5) 0.040(1) 0.022(1) 0.051(2) 0.0031(10) -0.003(1) -0.016(1) C(6) 0.031(1) 0.033(1) 0.036(1) 0.0108(9) -0.0014(9) -0.017(1) C(7) 0.037(1) 0.031(1) 0.036(1) 0.0132(10) -0.0016(10) -0.016(1) C(8) 0.054(1) 0.033(1) 0.029(1) 0.019(1) -0.009(1) -0.019(1) C(9) 0.037(1) 0.023(1) 0.034(1) 0.0069(9) -0.0104(10) -0.015(1) C(10) 0.032(1) 0.022(1) 0.030(1) 0.0038(8) -0.0032(9) -0.0143(10) C(11) 0.045(1) 0.030(1) 0.029(1) -0.003(1) -0.0062(10) -0.014(1) C(12) 0.068(2) 0.031(1) 0.043(2) 0.010(1) -0.026(1) -0.014(1) C(13) 0.055(1) 0.023(1) 0.042(2) 0.009(1) -0.017(1) -0.015(1) C(14) 0.038(1) 0.021(1) 0.036(1) 0.0019(9) -0.0036(10) -0.016(1) C(15) 0.037(1) 0.020(1) 0.041(1) -0.0005(9) -0.0036(10) -0.017(1) C(16) 0.029(1) 0.021(1) 0.038(1) 0.0043(9) -0.0037(9) -0.016(1) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co(1) O(3) 2.156(2) . . yes Co(1) O(4) 2.152(2) . . yes Co(1) O(5) 2.160(2) . . yes Co(1) O(6) 2.008(2) . . yes Co(1) N(1) 2.183(2) . . yes Co(1) N(2) 2.116(2) . . yes Co(1) C(16) 2.473(3) . . yes O(1) O(2) 2.238(3) . . yes O(1) O(5) 2.764(3) . 1_465 yes O(1) C(7) 2.353(4) . . yes O(1) C(8) 1.244(4) . . yes O(2) O(6) 2.586(3) . 1_465 yes O(2) O(6) 2.661(3) . 2_567 yes O(2) C(6) 2.825(3) . . yes O(2) C(7) 2.378(3) . . yes O(2) C(8) 1.275(3) . . yes O(3) O(4) 2.183(3) . . yes O(3) O(5) 2.845(3) . 2_666 yes O(3) C(14) 2.851(3) . 1_565 yes O(3) C(15) 2.403(3) . 1_565 yes O(3) C(16) 1.271(3) . . yes O(4) C(15) 2.357(3) . 1_565 yes O(4) C(16) 1.240(3) . . yes O(5) O(6) 2.913(3) . . yes O(5) N(2) 2.961(3) . . yes O(6) N(1) 2.920(3) . . yes N(1) C(1) 1.347(3) . . yes N(1) C(2) 2.431(3) . . yes N(1) C(3) 2.787(4) . . yes N(1) C(4) 2.375(4) . . yes N(1) C(5) 1.341(4) . . yes N(2) C(9) 1.335(3) . . yes N(2) C(10) 2.398(3) . . yes N(2) C(11) 2.750(3) . . yes N(2) C(12) 2.366(3) . . yes N(2) C(13) 1.336(3) . . yes C(1) C(2) 1.387(3) . . yes C(1) C(3) 2.361(4) . . yes C(1) C(4) 2.682(4) . . yes C(1) C(5) 2.285(4) . . yes C(1) C(6) 2.491(3) . . yes C(1) C(7) 2.994(4) . . yes C(2) C(3) 1.397(4) . . yes C(2) C(4) 2.403(4) . . yes C(2) C(5) 2.751(4) . . yes C(2) C(6) 1.455(3) . . yes C(2) C(7) 2.483(4) . . yes C(3) C(4) 1.391(4) . . yes C(3) C(5) 2.384(4) . . yes C(3) C(6) 2.489(4) . . yes C(4) C(5) 1.362(4) . . yes C(6) C(7) 1.322(4) . . yes C(6) C(8) 2.490(4) . . yes C(7) C(8) 1.508(4) . . yes C(9) C(10) 1.386(3) . . yes C(9) C(11) 2.355(4) . . yes C(9) C(12) 2.696(4) . . yes C(9) C(13) 2.289(4) . . yes C(9) C(14) 2.500(3) . . yes C(10) C(11) 1.378(4) . . yes C(10) C(12) 2.389(4) . . yes C(10) C(13) 2.728(4) . . yes C(10) C(14) 1.459(3) . . yes C(10) C(15) 2.495(4) . . yes C(11) C(12) 1.380(4) . . yes C(11) C(13) 2.362(4) . . yes C(11) C(14) 2.459(4) . . yes C(12) C(13) 1.362(4) . . yes C(14) C(15) 1.326(4) . . yes C(14) C(16) 2.467(4) . 1_545 yes C(15) C(16) 1.496(3) . 1_545 yes