#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011654.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_2011654 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e555 _journal_page_last e556 _publ_section_title ; Aquanitro(\a,\b,\g,\d-tetraphenylporphyrinato)cobalt(III) N,N-dimethylformamide disolvate ; loop_ _publ_author_name 'Ohba, Shigeru' 'Eishima, Makoto' 'Seki, Hiroshi' _chemical_formula_moiety 'C44 H30 Co N5 O3, 2C3 H7 N O' _chemical_formula_sum 'C50 H44 Co N7 O5' _[local]_cod_chemical_formula_sum_orig 'C50 H44 Co N7 O5 ' _chemical_formula_structural '[Co (C44 H28 N4) (H2 O) (N O2)], 2C3 H7 N O' _chemical_formula_iupac '[Co (C44 H28 N4) (H2 O) (N O2)], 2C3 H7 N O' _chemical_formula_weight 881.87 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 10.3550(10) _cell_length_b 11.815(2) _cell_length_c 9.9000(10) _cell_angle_alpha 105.060(10) _cell_angle_beta 97.470(10) _cell_angle_gamma 107.580(10) _cell_volume 1086.0(3) _cell_formula_units_Z 1 _cell_measurement_temperature 298.0(10) _exptl_crystal_density_diffrn 1.348 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Co1 .0000 .0000 .0000 .04300(10) Uani d S 1.00 . . Co O2 -.2505(4) -.2009(4) -.0530(5) .0790(10) Uani d P .50 . . O O3 -.2073(5) -.0713(4) .1512(6) .0900(10) Uani d P .50 . . O O4 -.1700(2) -.1054(2) .0363(2) .0493(4) Uani d P .50 . . O O5 .3833(5) .2416(5) .2027(5) .0880(10) Uani d P .50 . . O O6 -.6745(5) -.0083(5) -.1683(6) .104(2) Uani d P .50 . . O N7 -.1700(2) -.1054(2) .0363(2) .0493(4) Uani d P .50 . . N N8 -.1103(2) .0033(2) -.1775(2) .0445(4) Uani d . 1.00 . . N N9 .0276(2) -.1532(2) -.1108(2) .0421(4) Uani d . 1.00 . . N N10 .5472(9) .1796(7) .3089(7) .073(2) Uani d P .50 . . N N11 -.6330(10) -.1629(7) -.3225(8) .078(2) Uani d P .50 . . N C12 -.1431(3) -.0808(2) -.3131(2) .0466(5) Uani d . 1.00 . . C C13 -.1032(2) -.1845(2) -.3525(2) .0452(5) Uani d . 1.00 . . C C14 -.0222(2) -.2163(2) -.2555(2) .0447(5) Uani d . 1.00 . . C C15 .0241(3) -.3209(2) -.2952(3) .0524(6) Uani d . 1.00 . . C C16 .0998(3) -.3225(2) -.1758(3) .0521(6) Uani d . 1.00 . . C C17 .1021(2) -.2187(2) -.0598(2) .0440(5) Uani d . 1.00 . . C C18 .1710(2) -.1901(2) .0804(2) .0448(5) Uani d . 1.00 . . C C19 .1749(2) -.0876(2) .1904(2) .0468(5) Uani d . 1.00 . . C C20 .2491(3) -.0543(2) .3359(3) .0561(6) Uani d . 1.00 . . C C21 .2300(3) .0490(2) .4115(3) .0556(6) Uani d . 1.00 . . C C22 -.1527(3) -.2682(2) -.5041(2) .0463(5) Uani d . 1.00 . . C C23 -.1035(3) -.2310(3) -.6150(3) .0632(7) Uani d . 1.00 . . C C24 -.1517(4) -.3094(4) -.7554(3) .0797(10) Uani d . 1.00 . . C C25 -.2492(4) -.4250(3) -.7850(3) .0840(10) Uani d . 1.00 . . C C26 -.3000(4) -.4639(3) -.6791(4) .0793(9) Uani d . 1.00 . . C C27 -.2524(3) -.3860(2) -.5377(3) .0597(6) Uani d . 1.00 . . C C28 .2446(2) -.2744(2) .1158(2) .0447(5) Uani d . 1.00 . . C C29 .3858(3) -.2438(2) .1246(3) .0610(6) Uani d . 1.00 . . C C30 .4530(3) -.3222(3) .1569(4) .0711(8) Uani d . 1.00 . . C C31 .3804(3) -.4307(3) .1784(3) .0670(7) Uani d . 1.00 . . C C32 .2425(3) -.4611(2) .1707(3) .0659(7) Uani d . 1.00 . . C C33 .1734(3) -.3836(2) .1393(3) .0558(6) Uani d . 1.00 . . C C34 .4589(9) .1745(7) .1993(8) .068(2) Uani d P .50 . . C C35 .6220(10) .0960(10) .2920(10) .104(4) Uani d P .50 . . C C36 .5648(10) .2575(8) .4534(8) .099(2) Uani d P .50 . . C C37 -.7022(10) -.0881(7) -.2885(8) .078(2) Uani d P .50 . . C C38 -.6800(10) -.2609(8) -.4602(9) .109(3) Uani d P .50 . . C C39 -.5240(10) -.1610(10) -.217(2) .110(4) Uani d P .50 . . C H15 .0045 -.3784 -.3889 .0628 Uiso calc . 1.00 . . H H16 .1439 -.3813 -.1691 .0623 Uiso calc . 1.00 . . H H20 .3023 -.0974 .3721 .0670 Uiso calc . 1.00 . . H H21 .2716 .0857 .5112 .0666 Uiso calc . 1.00 . . H H23 -.0354 -.1503 -.5943 .0756 Uiso calc . 1.00 . . H H24 -.1170 -.2827 -.8304 .0956 Uiso calc . 1.00 . . H H25 -.2821 -.4791 -.8815 .1006 Uiso calc . 1.00 . . H H26 -.3684 -.5447 -.7016 .0953 Uiso calc . 1.00 . . H H27 -.2883 -.4137 -.4638 .0714 Uiso calc . 1.00 . . H H29 .4371 -.1689 .1084 .0730 Uiso calc . 1.00 . . H H30 .5504 -.2999 .1641 .0851 Uiso calc . 1.00 . . H H31 .4266 -.4847 .1986 .0803 Uiso calc . 1.00 . . H H32 .1922 -.5362 .1870 .0789 Uiso calc . 1.00 . . H H33 .0763 -.4064 .1339 .0669 Uiso calc . 1.00 . . H H34 .4492 .1164 .1090 .0818 Uiso calc P .50 . . H H35A .5584 .0124 .2610 .1241 Uiso calc P .50 . . H H35B .6763 .1082 .2237 .1241 Uiso calc P .50 . . H H35C .6815 .1117 .3821 .1241 Uiso calc P .50 . . H H36A .6340 .2469 .5164 .1191 Uiso calc P .50 . . H H36B .5927 .3431 .4563 .1191 Uiso calc P .50 . . H H36C .4792 .2355 .4822 .1191 Uiso calc P .50 . . H H37 -.7774 -.0947 -.3593 .0932 Uiso calc P .50 . . H H38A -.7707 -.3155 -.4674 .1310 Uiso calc P .50 . . H H38B -.6806 -.2245 -.5351 .1310 Uiso calc P .50 . . H H38C -.6181 -.3064 -.4675 .1310 Uiso calc P .50 . . H H39A -.5592 -.1819 -.1391 .1280 Uiso calc P .50 . . H H39B -.4832 -.2208 -.2586 .1280 Uiso calc P .50 . . H H39C -.4532 -.0802 -.1813 .1280 Uiso calc P .50 . . H 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 Co1 .0549(3) .0329(2) .0434(2) .0247(2) .0015(2) .0092(2) O2 .065(2) .067(2) .081(3) -.001(2) .010(2) .014(2) O3 .084(3) .065(2) .115(4) .020(2) .055(3) .014(2) O4 .0520(10) .0420(9) .0560(10) .0185(8) .0082(8) .0174(8) O5 .079(3) .089(3) .080(3) .021(3) -.002(2) .022(2) O6 .084(3) .077(3) .122(4) .013(2) .048(3) -.009(3) N7 .0520(10) .0420(9) .0560(10) .0185(8) .0082(8) .0174(8) N8 .0560(10) .0341(8) .0459(10) .0249(8) .0023(8) .0102(7) N9 .0490(10) .0328(8) .0459(10) .0216(8) .0031(8) .0105(7) N10 .073(4) .074(4) .067(4) .021(3) .013(4) .024(3) N11 .111(6) .057(4) .068(4) .026(5) .036(4) .021(3) C12 .0580(10) .0390(10) .0430(10) .0228(10) .0025(10) .0099(9) C13 .0570(10) .0370(10) .0430(10) .0220(10) .0057(10) .0105(9) C14 .0550(10) .0341(10) .0450(10) .0226(9) .0058(10) .0081(9) C15 .068(2) .0400(10) .0510(10) .0300(10) .0080(10) .0061(10) C16 .0640(10) .0410(10) .0560(10) .0330(10) .0070(10) .0090(10) C17 .0490(10) .0352(10) .0520(10) .0241(9) .0057(10) .0113(9) C18 .0490(10) .0370(10) .0530(10) .0239(9) .0060(10) .0146(9) C19 .0560(10) .0390(10) .0510(10) .0270(10) .0040(10) .0147(9) C20 .071(2) .0520(10) .0510(10) .0370(10) -.0010(10) .0140(10) C21 .072(2) .0520(10) .0440(10) .0340(10) -.0030(10) .0110(10) C22 .0590(10) .0420(10) .0420(10) .0300(10) .0058(10) .0093(9) C23 .072(2) .069(2) .058(2) .0330(10) .0180(10) .0230(10) C24 .107(2) .116(3) .050(2) .080(2) .028(2) .030(2) C25 .121(3) .091(2) .050(2) .080(2) -.007(2) .000(2) C26 .093(2) .0490(10) .079(2) .034(2) -.021(2) .0000(10) C27 .073(2) .0460(10) .0580(10) .0250(10) .0020(10) .0150(10) C28 .0510(10) .0410(10) .0450(10) .0270(10) .0022(9) .0099(9) C29 .0540(10) .0510(10) .084(2) .0260(10) .0130(10) .0240(10) C30 .0530(10) .077(2) .092(2) .0410(10) .0090(10) .023(2) C31 .079(2) .066(2) .069(2) .051(2) .0020(10) .0200(10) C32 .081(2) .0530(10) .079(2) .0370(10) .0150(10) .0330(10) C33 .0530(10) .0490(10) .073(2) .0270(10) .0100(10) .0230(10) C34 .070(5) .061(4) .056(3) .008(3) .010(4) .010(3) C35 .066(6) .097(8) .128(9) .019(7) -.001(6) .028(7) C36 .096(5) .107(6) .062(4) .014(5) .004(4) .005(4) C37 .083(5) .066(4) .081(5) .016(4) .027(4) .026(4) C38 .180(9) .085(5) .076(5) .046(6) .053(6) .036(4) C39 .095(8) .127(9) .160(10) .062(7) .053(10) .084(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co1 O4 . . 1.962(2) yes Co1 O4 . 2_555 1.962(2) no Co1 N7 . . 1.962(2) yes Co1 N7 . 2_555 1.962(2) no Co1 N8 . . 1.983(2) yes Co1 N8 . 2_555 1.983(2) no Co1 N9 . . 1.981(2) yes Co1 N9 . 2_555 1.981(2) no O5 C34 . . 1.270(10) no O6 C37 . . 1.247(9) no N7 O2 . . 1.214(4) yes N7 O3 . . 1.255(6) yes N8 C12 . . 1.375(3) no N8 C19 . 2_555 1.380(4) no N9 C14 . . 1.377(3) no N9 C17 . . 1.382(3) no N10 C34 . . 1.300(10) no N10 C35 . . 1.42(2) no N10 C36 . . 1.440(10) no N11 C37 . . 1.300(10) no N11 C38 . . 1.451(10) no N11 C39 . . 1.43(2) no C12 C13 . . 1.387(4) no C12 C21 . 2_555 1.438(4) no C13 C14 . . 1.390(4) no C13 C22 . . 1.489(3) no C14 C15 . . 1.437(4) no C15 C16 . . 1.339(4) no C15 H15 . . .950 no C16 C17 . . 1.438(3) no C16 H16 . . .950 no C17 C18 . . 1.380(3) no C18 C19 . . 1.389(3) no C18 C28 . . 1.506(4) no C19 C20 . . 1.434(3) no C20 C21 . . 1.341(4) no C20 H20 . . .950 no C21 H21 . . .950 no C22 C23 . . 1.385(4) no C22 C27 . . 1.385(3) no C23 C24 . . 1.381(4) no C23 H23 . . .950 no C24 C25 . . 1.361(5) no C24 H24 . . .951 no C25 C26 . . 1.355(5) no C25 H25 . . .950 no C26 C27 . . 1.388(4) no C26 H26 . . .950 no C27 H27 . . .950 no C28 C29 . . 1.381(4) no C28 C33 . . 1.374(4) no C29 C30 . . 1.390(5) no C29 H29 . . .950 no C30 C31 . . 1.362(5) no C30 H30 . . .950 no C31 C32 . . 1.349(5) no C31 H31 . . .950 no C32 C33 . . 1.390(5) no C32 H32 . . .950 no C33 H33 . . .950 no C34 H34 . . .947 no C35 H35A . . .950 no C35 H35B . . .946 no C35 H35C . . .952 no C36 H36A . . .947 no C36 H36B . . .955 no C36 H36C . . .949 no C37 H37 . . .947 no C38 H38A . . .948 no C38 H38B . . .950 no C38 H38C . . .949 no C39 H39A . . .948 no C39 H39B . . .956 no C39 H39C . . .956 no