#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011852.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_2011852 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 359 _journal_page_last 362 _publ_section_title ; trans-Dioxocyclam dihydrate (1,4,8,11-tetraazacyclotetradecane-2,9-dione dihydrate) and its Ni^II^ complex ; loop_ _publ_author_name 'Hubin, Timothy J.' 'Tyryshkin, Nickolay' 'Alcock, Nathaniel W.' 'Busch, Daryle H.' _chemical_formula_moiety 'C10 H20 N4 O2 , 2H2 O' _chemical_formula_sum 'C10 H24 N4 O4' _chemical_formula_weight 264.33 _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 4.869(3) _cell_length_b 7.530(5) _cell_length_c 9.150(5) _cell_angle_alpha 83.037(10) _cell_angle_beta 88.727(15) _cell_angle_gamma 79.806(10) _cell_volume 327.7(3) _cell_formula_units_Z 1 _cell_measurement_temperature 200(2) _exptl_crystal_density_diffrn 1.339 _diffrn_ambient_temperature 200(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 O1 .5423(3) .2685(2) .44403(15) .0340(4) Uani d . 1 . . O C1 .3047(4) .2498(3) .4106(2) .0238(5) Uani d . 1 . . C N2 .1230(4) .1947(2) .51042(19) .0254(4) Uani d . 1 . . N H2 -.054(5) .202(3) .479(3) .036(6) Uiso d . 1 . . H C3 .1882(4) .1570(3) .6668(2) .0271(5) Uani d . 1 . . C H3A .3912 .1129 .6793 .033 Uiso calc R 1 . . H H3B .0898 .0596 .7118 .033 Uiso calc R 1 . . H C4 .1038(4) .3241(3) .7458(2) .0269(5) Uani d . 1 . . C H4A .1868 .3005 .8456 .032 Uiso calc R 1 . . H H4B .1782 .4273 .6915 .032 Uiso calc R 1 . . H N5 -.2007(4) .3733(2) .7581(2) .0251(4) Uani d . 1 . . N H5A -.274(4) .384(3) .672(2) .028(6) Uiso d . 1 . . H C6 -.2931(4) .5413(3) .8254(2) .0261(5) Uani d . 1 . . C H6A -.2202 .5223 .9273 .031 Uiso calc R 1 . . H H6B -.4993 .5618 .8319 .031 Uiso calc R 1 . . H C7 -.2066(4) .7140(3) .7471(2) .0268(5) Uani d . 1 . . C H7A -.2868 .8185 .7998 .032 Uiso calc R 1 . . H H7B -.0009 .7013 .7495 .032 Uiso calc R 1 . . H O2 -.2756(5) .0943(3) .9866(2) .0480(5) Uani d . 1 . . O H2A -.291(6) .173(4) .909(3) .064(9) Uiso d . 1 . . H H2B -.43(2) .059(13) .988(12) .15(5) Uiso d P .50 . . H H2C -.120(9) .033(6) 1.002(5) .030(14) Uiso d 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 O1 .0201(8) .0440(9) .0370(9) -.0073(6) -.0037(6) .0017(7) C1 .0202(11) .0197(10) .0297(12) .0012(8) .0000(8) -.0024(9) N2 .0221(9) .0266(10) .0276(10) -.0052(7) -.0010(7) -.0023(7) C3 .0274(11) .0236(11) .0287(12) -.0028(9) -.0005(9) .0012(9) C4 .0244(11) .0281(11) .0279(12) -.0055(8) -.0023(8) -.0005(9) N5 .0241(9) .0261(10) .0253(10) -.0056(7) -.0012(7) -.0014(8) C6 .0238(11) .0299(11) .0241(11) -.0036(9) .0023(8) -.0033(9) C7 .0268(11) .0239(11) .0301(12) -.0033(8) .0015(9) -.0066(9) O2 .0498(14) .0418(11) .0459(12) -.0043(10) .0047(10) .0144(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 O1 C1 . 1.239(2) ? C1 N2 . 1.339(3) ? C1 C7 2_566 1.507(3) ? N2 C3 . 1.456(3) ? C3 C4 . 1.516(3) ? C4 N5 . 1.469(3) ? N5 C6 . 1.469(3) ? C6 C7 . 1.528(3) ? C7 C1 2_566 1.507(3) ? N2 H2A . .905(10) ? N5 H5A . .864(10) ? O2 H2A . .860(10) ? O2 H2B . .85(2) ? O2 H2C . .82(2) ? _cod_database_code 2011852