#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/74/2007426.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_2007426 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 933 _journal_page_last 935 _publ_section_title ; Doxylaminium Tetrachlorozincate(II) and Doxylaminium Tetrachlorocobaltate(II) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Parvez, Masood' 'Sabir, Aaliya P.' _chemical_name_common 'Doxylamine tetrachlorozincate(II)' _chemical_formula_moiety 'C17 H24 N2 O 2+, Zn Cl4 2-' _chemical_formula_sum 'C17 H24 Cl4 N2 O Zn' _chemical_formula_analytical 'C17 H24 N2 O 2+, Zn Cl4 2-' _chemical_formula_iupac '(C17 H24 N2 O) [Zn Cl4]' _chemical_formula_weight 479.58 _symmetry_cell_setting monoclinic 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 9.5604(15) _cell_length_b 18.2218(17) _cell_length_c 12.782(3) _cell_angle_alpha 90.00 _cell_angle_beta 107.536(17) _cell_angle_gamma 90.00 _cell_volume 2123.3(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293.0(10) _exptl_crystal_density_diffrn 1.500 _diffrn_ambient_temperature 293.0(10) ## 'H atoms geometrically idealized with C-H and N-H 0.95 \%A' 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 Zn1 .83893(5) .38719(3) .72756(4) .03871(15) Uani d . 1 . . Zn Cl1 .64886(11) .45356(6) .75069(9) .0595(3) Uani d . 1 . . Cl Cl2 .91646(12) .29540(5) .85367(8) .0558(3) Uani d . 1 . . Cl Cl3 .75256(11) .33754(6) .55514(7) .0509(3) Uani d . 1 . . Cl Cl4 1.02927(11) .46236(6) .73998(8) .0525(3) Uani d . 1 . . Cl O1 .5188(3) .23172(13) .66225(19) .0399(6) Uani d . 1 . . O N1 .4124(3) .34568(16) .5574(2) .0440(7) Uani d . 1 . . N N2 .6675(3) .14009(15) .5620(2) .0371(7) Uani d . 1 . . N C1 .3723(5) .4030(2) .4891(3) .0560(11) Uani d . 1 . . C C2 .2331(6) .4303(2) .4682(4) .0668(13) Uani d . 1 . . C C3 .1376(6) .3976(3) .5146(4) .0703(14) Uani d . 1 . . C C4 .1817(5) .3387(2) .5836(4) .0626(12) Uani d . 1 . . C C5 .3234(4) .3129(2) .6056(3) .0434(9) Uani d . 1 . . C C6 .3882(4) .2528(2) .6883(3) .0412(8) Uani d . 1 . . C C7 .2855(4) .1869(2) .6739(3) .0412(8) Uani d . 1 . . C C8 .2426(5) .1574(2) .7587(4) .0595(11) Uani d . 1 . . C C9 .1631(5) .0927(3) .7440(5) .0722(14) Uani d . 1 . . C C10 .1270(5) .0572(3) .6461(5) .0668(13) Uani d . 1 . . C C11 .1651(4) .0862(2) .5595(4) .0563(11) Uani d . 1 . . C C12 .2437(4) .1514(2) .5732(3) .0444(9) Uani d . 1 . . C C13 .4280(5) .2881(2) .8021(3) .0621(12) Uani d . 1 . . C C14 .6081(4) .1769(2) .7305(3) .0449(9) Uani d . 1 . . C C15 .7275(4) .1602(2) .6799(3) .0446(9) Uani d . 1 . . C C16 .5852(5) .0701(2) .5447(3) .0521(10) Uani d . 1 . . C C17 .7827(5) .1369(3) .5079(4) .0687(13) Uani d . 1 . . C H1 .5095 .3275 .5722 .073(3) Uiso calc R 1 . . H H2 .6009 .1776 .5269 .073(3) Uiso calc R 1 . . H H1A .4391 .4242 .4558 .073(3) Uiso calc R 1 . . H H2A .2032 .4717 .4218 .073(3) Uiso calc R 1 . . H H3 .0403 .4158 .4990 .073(3) Uiso calc R 1 . . H H4 .1154 .3160 .6159 .073(3) Uiso calc R 1 . . H H8 .2677 .1816 .8277 .073(3) Uiso calc R 1 . . H H9 .1337 .0730 .8029 .073(3) Uiso calc R 1 . . H H10 .0750 .0121 .6375 .073(3) Uiso calc R 1 . . H H11 .1379 .0619 .4906 .073(3) Uiso calc R 1 . . H H12 .2692 .1719 .5130 .073(3) Uiso calc R 1 . . H H13A .4692 .2520 .8564 .073(3) Uiso calc R 1 . . H H13B .3421 .3078 .8141 .073(3) Uiso calc R 1 . . H H13C .4972 .3262 .8066 .073(3) Uiso calc R 1 . . H H14A .5521 .1342 .7324 .073(3) Uiso calc R 1 . . H H14B .6486 .1947 .8032 .073(3) Uiso calc R 1 . . H H15A .7891 .2019 .6867 .073(3) Uiso calc R 1 . . H H15B .7856 .1209 .7187 .073(3) Uiso calc R 1 . . H H16A .5108 .0724 .5799 .073(3) Uiso calc R 1 . . H H16B .6504 .0309 .5748 .073(3) Uiso calc R 1 . . H H16C .5415 .0622 .4684 .073(3) Uiso calc R 1 . . H H17A .8354 .1818 .5191 .073(3) Uiso calc R 1 . . H H17B .7393 .1290 .4315 .073(3) Uiso calc R 1 . . H H17C .8479 .0977 .5381 .073(3) 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 Zn1 .0406(3) .0378(3) .0351(3) -.0035(2) .00724(19) -.0040(2) Cl1 .0483(6) .0562(6) .0748(7) -.0016(5) .0197(5) -.0225(5) Cl2 .0731(7) .0429(5) .0372(5) -.0123(5) -.0050(4) -.0007(4) Cl3 .0562(6) .0605(6) .0328(4) -.0097(5) .0086(4) -.0072(4) Cl4 .0469(5) .0548(6) .0540(6) -.0140(4) .0125(4) -.0020(5) O1 .0406(13) .0399(13) .0376(13) .0032(11) .0094(11) .0080(11) N1 .0446(17) .0392(17) .0431(18) -.0011(14) .0056(14) .0010(14) N2 .0376(16) .0320(14) .0375(16) .0022(12) .0047(13) .0034(12) C1 .069(3) .043(2) .047(2) -.004(2) .005(2) .0042(19) C2 .086(4) .043(2) .059(3) .020(2) .004(3) .005(2) C3 .073(3) .063(3) .072(3) .030(3) .017(3) -.005(3) C4 .059(3) .059(3) .075(3) .016(2) .028(2) -.005(2) C5 .053(2) .038(2) .042(2) .0031(17) .0177(18) -.0061(16) C6 .052(2) .042(2) .0335(18) .0004(17) .0180(17) -.0031(16) C7 .043(2) .046(2) .0385(19) .0054(17) .0183(16) .0022(16) C8 .062(3) .071(3) .050(2) -.004(2) .025(2) .006(2) C9 .058(3) .082(4) .083(4) -.008(3) .030(3) .028(3) C10 .045(2) .054(3) .096(4) -.007(2) .014(3) .011(3) C11 .041(2) .058(3) .067(3) -.002(2) .011(2) -.004(2) C12 .040(2) .051(2) .044(2) -.0012(17) .0152(16) -.0010(17) C13 .082(3) .062(3) .044(2) -.004(2) .022(2) -.013(2) C14 .051(2) .041(2) .0364(19) -.0006(17) .0030(16) .0044(16) C15 .039(2) .041(2) .045(2) -.0014(16) -.0016(16) .0003(17) C16 .059(3) .037(2) .052(2) -.0082(19) .0031(19) -.0005(18) C17 .059(3) .072(3) .084(3) -.004(2) .035(3) -.011(3) 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 Zn1 Cl1 . 2.2750(11) y Zn1 Cl2 . 2.2858(11) y Zn1 Cl3 . 2.2936(11) y Zn1 Cl4 . 2.2447(11) y O1 C6 . 1.437(4) y O1 C14 . 1.427(4) y N1 C1 . 1.341(5) y N1 C5 . 1.333(5) y N2 C15 . 1.488(4) y N2 C16 . 1.479(4) y N2 C17 . 1.467(5) y C1 C2 . 1.369(6) n C2 C3 . 1.365(7) n C3 C4 . 1.372(6) n C4 C5 . 1.381(6) n C5 C6 . 1.518(5) n C6 C7 . 1.526(5) n C6 C13 . 1.530(5) n C7 C8 . 1.379(5) n C7 C12 . 1.388(5) n C8 C9 . 1.384(6) n C9 C10 . 1.357(7) n C10 C11 . 1.371(6) n C11 C12 . 1.388(5) n C14 C15 . 1.503(5) n _cod_database_code 2007426