#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200405.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_2200405 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m265 _journal_page_last m266 _publ_section_title ; Nitrato(1,4,7-trimethyl-1,4,7-triazacyclononane)copper(II) perchlorate ; loop_ _publ_author_name 'Batten, Stuart R.' 'Spiccia, Leone' 'Templar, Claire E.' _chemical_name_common ; Nitrato(1,4,7-trimethyl-1,4,7-triazacyclononane)copper(II) perchlorate ; _chemical_formula_moiety 'Cu, C9 H21 N3, N O3, Cl O4' _chemical_formula_sum 'C9 H21 Cl Cu N4 O7' _chemical_formula_iupac '[Cu (N O3) (C9 H21 N3)] Cl O4' _chemical_formula_weight 396.29 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 8.55120(10) _cell_length_b 11.81720(10) _cell_length_c 15.0854(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1524.40(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.727 _diffrn_ambient_temperature 173(2) 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 Cu1 .30811(3) .52508(2) .68389(2) .01707(6) Uani d . 1 . . Cu C1 .0622(4) .4439(3) .5649(3) .0423(8) Uani d . 1 . . C H1A .1042 .4194 .5068 .051 Uiso calc R 1 . . H H1B -.0529 .4489 .5594 .051 Uiso calc R 1 . . H C2 .1018(4) .3567(3) .6328(3) .0391(7) Uani d . 1 . . C H2A .0317 .3667 .6844 .047 Uiso calc R 1 . . H H2B .0812 .2808 .6076 .047 Uiso calc R 1 . . H N1 .2651(2) .36088(17) .66366(14) .0209(4) Uani d . 1 . . N C3 .3819(4) .3200(2) .5972(2) .0347(6) Uani d . 1 . . C H3A .3290 .3083 .5396 .042 Uiso calc R 1 . . H H3B .4244 .2462 .6169 .042 Uiso calc R 1 . . H C4 .5131(4) .4016(3) .5854(2) .0366(7) Uani d . 1 . . C H4A .5699 .3837 .5300 .044 Uiso calc R 1 . . H H4B .5873 .3939 .6354 .044 Uiso calc R 1 . . H N2 .4542(2) .52076(18) .58149(12) .0190(3) Uani d . 1 . . N C5 .3702(4) .5453(3) .49849(17) .0350(6) Uani d . 1 . . C H5A .3493 .4732 .4672 .042 Uiso calc R 1 . . H H5B .4380 .5920 .4599 .042 Uiso calc R 1 . . H C6 .2191(4) .6058(3) .5127(2) .0372(7) Uani d . 1 . . C H6A .2410 .6862 .5261 .045 Uiso calc R 1 . . H H6B .1572 .6030 .4573 .045 Uiso calc R 1 . . H N3 .1248(3) .55671(18) .58601(14) .0217(4) Uani d . 1 . . N C7 .2790(5) .2954(2) .74693(19) .0397(8) Uani d . 1 . . C H7A .2594 .2152 .7348 .060 Uiso calc R 1 . . H H7B .2023 .3232 .7900 .060 Uiso calc R 1 . . H H7C .3846 .3046 .7712 .060 Uiso calc R 1 . . H C8 .5888(4) .5974(3) .5937(2) .0353(6) Uani d . 1 . . C H8A .6579 .5923 .5420 .053 Uiso calc R 1 . . H H8B .6467 .5754 .6471 .053 Uiso calc R 1 . . H H8C .5513 .6753 .6001 .053 Uiso calc R 1 . . H C9 .0079(4) .6380(3) .6158(2) .0378(7) Uani d . 1 . . C H9A -.0705 .6487 .5692 .057 Uiso calc R 1 . . H H9B .0587 .7105 .6288 .057 Uiso calc R 1 . . H H9C -.0431 .6094 .6695 .057 Uiso calc R 1 . . H N4 .2650(2) .64862(17) .80874(14) .0217(4) Uani d . 1 . . N O1 .2008(2) .55106(15) .80114(11) .0272(4) Uani d . 1 . . O O2 .3491(2) .67710(15) .74297(12) .0253(4) Uani d . 1 . . O O3 .2453(3) .70790(18) .87347(13) .0342(5) Uani d . 1 . . O Cl1 .69620(8) .46211(5) .84834(4) .02538(11) Uani d . 1 . . Cl O4 .5505(4) .4930(3) .8089(2) .0699(9) Uani d . 1 . . O O5 .7523(4) .5551(2) .90031(19) .0525(7) Uani d . 1 . . O O6 .8029(4) .4361(3) .7792(2) .0717(10) Uani d . 1 . . O O7 .6700(4) .3670(2) .90447(17) .0545(8) Uani d . 1 . . O 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 Cu1 .01792(11) .01877(10) .01451(10) -.00223(10) .00225(10) -.00021(9) C1 .0369(16) .0340(14) .056(2) -.0064(12) -.0219(15) .0005(14) C2 .0288(14) .0318(14) .057(2) -.0104(11) -.0092(14) .0054(14) N1 .0225(9) .0175(8) .0229(9) -.0028(7) .0008(7) .0020(7) C3 .0391(15) .0216(11) .0435(16) .0030(10) .0157(13) -.0003(10) C4 .0357(15) .0287(13) .0455(17) .0032(11) .0141(13) -.0011(12) N2 .0195(8) .0198(8) .0178(7) -.0046(8) .0036(6) -.0007(7) C5 .0334(14) .0528(19) .0189(10) -.0055(13) -.0018(10) .0070(11) C6 .0384(17) .0458(16) .0273(13) .0086(13) .0012(12) .0147(12) N3 .0200(9) .0233(9) .0217(9) .0011(7) -.0009(7) .0008(7) C7 .066(2) .0259(11) .0277(12) -.0043(13) .0049(14) .0081(10) C8 .0261(13) .0516(18) .0281(12) -.0163(12) .0049(11) -.0054(12) C9 .0251(13) .0471(17) .0413(16) .0115(12) -.0033(12) -.0023(14) N4 .0240(9) .0244(8) .0165(8) -.0021(7) .0020(7) -.0008(7) O1 .0310(9) .0270(8) .0235(8) -.0103(7) .0079(8) -.0034(6) O2 .0306(10) .0253(8) .0199(8) -.0046(7) .0056(7) .0006(6) O3 .0460(12) .0340(10) .0226(9) -.0047(9) .0074(8) -.0099(8) Cl1 .0271(3) .0273(2) .0218(2) .0020(2) -.0015(2) .00087(19) O4 .0503(16) .088(2) .072(2) .0142(16) -.0305(16) .0087(19) O5 .0766(19) .0335(11) .0473(14) -.0063(12) -.0132(13) -.0095(10) O6 .0585(18) .088(2) .0692(19) -.0136(18) .0365(17) -.0250(17) O7 .096(2) .0320(11) .0355(12) -.0048(14) -.0047(15) .0093(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 N2 . 1.987(2) yes Cu1 N1 . 1.998(2) yes Cu1 O1 . 2.016(2) yes Cu1 O2 . 2.036(2) yes Cu1 N3 . 2.186(2) yes Cu1 N4 . 2.411(2) yes Cu1 O4 . 2.828(3) yes C1 N3 . 1.472(4) no C1 C2 . 1.492(5) no C2 N1 . 1.473(4) no N1 C7 . 1.480(3) no N1 C3 . 1.495(4) no C3 C4 . 1.490(4) no C4 N2 . 1.497(4) no N2 C5 . 1.472(3) no N2 C8 . 1.476(3) no C5 C6 . 1.492(5) no C6 N3 . 1.486(4) no N3 C9 . 1.457(4) no N4 O3 . 1.213(3) no N4 O2 . 1.271(3) no N4 O1 . 1.282(3) no Cl1 O6 . 1.419(3) no Cl1 O7 . 1.425(2) no Cl1 O4 . 1.428(3) no Cl1 O5 . 1.433(2) no _cod_database_code 2200405