#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2007427.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_2007427 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 933 _journal_page_last 935 _publ_section_title ; Doxylaminium Tetrachlorozincate(II) and Doxylaminium Tetrachlorocobaltate(II) ; loop_ _publ_author_name 'Parvez, Masood' 'Sabir, Aaliya P.' _chemical_name_common 'Doxylamine tetrachlorocobaltate(II)' _chemical_formula_moiety 'C17 H24 N2 O 2+, Co Cl4 2-' _chemical_formula_sum 'C17 H24 Cl4 Co N2 O' _chemical_formula_analytical 'C17 H24 N2 O 2+, Co Cl4 2-' _chemical_formula_iupac '(C17 H24 N2 O) [Co Cl4]' _chemical_formula_weight 473.13 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y+1/2, z-1/2' _cell_length_a 9.5279(12) _cell_length_b 18.229(3) _cell_length_c 12.7795(13) _cell_angle_alpha 90.00 _cell_angle_beta 107.313(9) _cell_angle_gamma 90.00 _cell_volume 2119.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 170.0(10) _exptl_crystal_density_diffrn 1.483 _diffrn_ambient_temperature 170.0(10) 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 .83880(9) .38624(5) .72772(6) .0316(2) Uani d . 1 . . Co Cl1 .64766(19) .45348(10) .74963(14) .0482(5) Uani d . 1 . . Cl Cl2 .9194(2) .29487(9) .85458(12) .0463(5) Uani d . 1 . . Cl Cl3 .75288(18) .33718(10) .55459(12) .0416(4) Uani d . 1 . . Cl Cl4 1.03089(18) .46165(10) .74139(13) .0439(4) Uani d . 1 . . Cl O1 .5206(4) .2320(2) .6630(3) .0319(10) Uani d . 1 . . O N1 .4119(6) .3460(3) .5560(4) .0368(13) Uani d . 1 . . N N2 .6692(5) .1400(3) .5626(4) .0298(12) Uani d . 1 . . N C1 .3703(8) .4041(4) .4876(5) .0451(18) Uani d . 1 . . C C2 .2313(8) .4305(4) .4650(6) .051(2) Uani d . 1 . . C C3 .1349(9) .3980(4) .5140(6) .057(2) Uani d . 1 . . C C4 .1795(9) .3386(4) .5825(6) .0530(19) Uani d . 1 . . C C5 .3211(7) .3131(3) .6042(5) .0335(15) Uani d . 1 . . C C6 .3866(7) .2523(4) .6880(5) .0327(15) Uani d . 1 . . C C7 .2853(7) .1866(4) .6733(5) .0364(16) Uani d . 1 . . C C8 .2410(8) .1573(4) .7578(6) .0498(19) Uani d . 1 . . C C9 .1632(8) .0912(4) .7435(6) .055(2) Uani d . 1 . . C C10 .1290(8) .0552(4) .6459(7) .056(2) Uani d . 1 . . C C11 .1657(7) .0852(4) .5594(6) .0430(17) Uani d . 1 . . C C12 .2447(7) .1506(4) .5726(5) .0385(16) Uani d . 1 . . C C13 .4241(9) .2882(4) .8016(5) .055(2) Uani d . 1 . . C C14 .6105(7) .1782(3) .7321(5) .0355(15) Uani d . 1 . . C C15 .7284(7) .1600(3) .6810(5) .0345(15) Uani d . 1 . . C C16 .5853(7) .0701(3) .5465(5) .0411(17) Uani d . 1 . . C C17 .7868(8) .1369(4) .5097(6) .054(2) Uani d . 1 . . C H1 .5092 .3278 .5705 .049(4) Uiso calc R 1 . . H H2 .6030 .1777 .5275 .049(4) Uiso calc R 1 . . H H1A .4381 .4263 .4558 .049(4) Uiso calc R 1 . . H H2A .2003 .4706 .4162 .049(4) Uiso calc R 1 . . H H3 .0381 .4168 .5003 .049(4) Uiso calc R 1 . . H H4 .1129 .3155 .6145 .049(4) Uiso calc R 1 . . H H8 .2635 .1822 .8261 .049(4) Uiso calc R 1 . . H H9 .1339 .0713 .8025 .049(4) Uiso calc R 1 . . H H10 .0797 .0092 .6378 .049(4) Uiso calc R 1 . . H H11 .1373 .0613 .4902 .049(4) Uiso calc R 1 . . H H12 .2710 .1707 .5125 .049(4) Uiso calc R 1 . . H H13A .4877 .3287 .8044 .049(4) Uiso calc R 1 . . H H13B .4715 .2534 .8559 .049(4) Uiso calc R 1 . . H H13C .3363 .3047 .8148 .049(4) Uiso calc R 1 . . H H14A .5545 .1358 .7363 .049(4) Uiso calc R 1 . . H H14B .6521 .1971 .8040 .049(4) Uiso calc R 1 . . H H15A .7920 .2010 .6880 .049(4) Uiso calc R 1 . . H H15B .7849 .1202 .7197 .049(4) Uiso calc R 1 . . H H16A .5102 .0732 .5813 .049(4) Uiso calc R 1 . . H H16B .6499 .0309 .5776 .049(4) Uiso calc R 1 . . H H16C .5423 .0616 .4703 .049(4) Uiso calc R 1 . . H H17A .8390 .1821 .5209 .049(4) Uiso calc R 1 . . H H17B .7448 .1287 .4333 .049(4) Uiso calc R 1 . . H H17C .8523 .0980 .5406 .049(4) Uiso calc R 1 . . 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 .0324(5) .0332(5) .0260(4) -.0031(4) .0037(3) -.0036(4) Cl1 .0399(10) .0469(11) .0562(11) -.0001(9) .0121(8) -.0175(9) Cl2 .0607(11) .0372(10) .0282(8) -.0100(9) -.0066(7) .0002(7) Cl3 .0450(10) .0522(10) .0247(7) -.0071(8) .0059(7) -.0059(7) Cl4 .0382(9) .0506(11) .0411(9) -.0128(8) .0090(7) -.0026(8) O1 .038(3) .027(2) .031(2) .0029(19) .0104(19) .0068(18) N1 .036(3) .032(3) .036(3) .000(3) .002(2) -.003(2) N2 .024(3) .029(3) .032(3) .000(2) .003(2) .003(2) C1 .064(5) .037(4) .027(3) -.007(4) .003(3) .005(3) C2 .061(5) .031(4) .047(4) .012(4) -.005(4) .004(3) C3 .060(5) .055(5) .056(5) .020(4) .018(4) -.002(4) C4 .067(5) .045(5) .050(4) .010(4) .022(4) .001(4) C5 .044(4) .025(3) .031(3) .002(3) .011(3) -.010(3) C6 .035(4) .042(4) .023(3) .005(3) .012(3) -.001(3) C7 .033(4) .049(4) .030(3) .005(3) .013(3) .001(3) C8 .054(4) .066(5) .036(4) -.003(4) .023(3) .001(4) C9 .052(5) .061(5) .057(5) -.007(4) .025(4) .018(4) C10 .034(4) .052(5) .078(6) -.007(4) .010(4) .012(4) C11 .029(4) .042(4) .056(4) -.004(3) .010(3) -.004(3) C12 .033(4) .051(4) .031(3) -.001(3) .009(3) -.001(3) C13 .079(6) .053(5) .034(4) -.008(4) .018(4) -.010(3) C14 .037(4) .038(4) .027(3) .002(3) .003(3) .004(3) C15 .032(3) .032(4) .030(3) .000(3) -.005(3) -.001(3) C16 .048(4) .035(4) .034(3) -.010(3) .003(3) -.003(3) C17 .051(5) .061(5) .055(5) -.004(4) .026(4) -.002(4) 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 Co1 Cl1 . 2.2806(19) y Co1 Cl2 . 2.2916(18) y Co1 Cl3 . 2.2994(16) y Co1 Cl4 . 2.2538(18) y O1 C14 . 1.423(7) y O1 C6 . 1.453(7) y N1 C1 . 1.356(8) y N1 C5 . 1.343(8) y N2 C15 . 1.494(7) y N2 C16 . 1.486(7) y N2 C17 . 1.472(8) y C1 C2 . 1.357(9) n C2 C3 . 1.389(10) n C3 C4 . 1.377(10) n C4 C5 . 1.376(9) n C5 C6 . 1.538(8) n C6 C7 . 1.515(9) n C6 C13 . 1.534(8) n C7 C8 . 1.378(8) n C7 C12 . 1.393(8) n C8 C9 . 1.397(10) n C9 C10 . 1.362(10) n C10 C11 . 1.369(9) n C11 C12 . 1.393(9) n C14 C15 . 1.495(8) n