#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011417.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_2011417 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1216 _journal_page_last 1217 _publ_section_title ; Astemizole tetrachlorocuprate(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' 'Braitenbach, Kristin' _chemical_name_common ' Astemizole tetrachlorocuprate(II) ' _chemical_formula_moiety 'C28 H33 F N4 O 2+, Cu Cl4 2-' _chemical_formula_sum 'C28 H33 Cl4 Cu F N4 O' _chemical_formula_iupac '(C28 H33 F N4 O)[Cu Cl4 ]' _chemical_formula_weight 665.92 _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 9.1099(7) _cell_length_b 15.9279(15) _cell_length_c 20.5073(19) _cell_angle_alpha 90.00 _cell_angle_beta 100.445(2) _cell_angle_gamma 90.00 _cell_volume 2926.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _exptl_crystal_density_diffrn 1.512 _diffrn_ambient_temperature 193(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 .80119(6) .49808(4) .74242(3) .03002(16) Uani d . 1 . . Cu Cl1 .83502(15) .63462(8) .74197(7) .0567(4) Uani d . 1 . . Cl Cl2 .93417(15) .38160(8) .73436(6) .0542(4) Uani d . 1 . . Cl Cl3 .64178(12) .48740(8) .64293(5) .0401(3) Uani d . 1 . . Cl Cl4 .75888(13) .48089(8) .84655(6) .0444(4) Uani d . 1 . . Cl F1 .6171(3) .07953(19) .46391(17) .0733(10) Uani d . 1 . . F N1 .2355(4) .3927(2) .53508(17) .0277(9) Uani d . 1 . . N N2 .0790(4) .3793(2) .60390(18) .0292(9) Uani d . 1 . . N H2N .0435 .3734 .6408 .035 Uiso calc R 1 . . H N3 .3390(4) .3883(2) .64984(17) .0298(9) Uani d . 1 . . N H3N .4263 .4028 .6407 .036 Uiso calc R 1 . . H N4 .4683(4) .3779(3) .85948(17) .0432(11) Uani d D 1 . . N H4N .5468 .4122 .8526 .052 Uiso calc R 1 A 1 H C1 .2257(5) .3867(3) .5999(2) .0265(11) Uani d . 1 . . C C2 -.0063(5) .3824(3) .5402(2) .0293(11) Uani d . 1 . . C C3 -.1584(5) .3817(3) .5184(2) .0354(12) Uani d . 1 . . C H3 -.2257 .3759 .5485 .042 Uiso calc R 1 . . H C4 -.2094(5) .3897(3) .4511(2) .0380(13) Uani d . 1 . . C H4 -.3137 .3900 .4345 .046 Uiso calc R 1 . . H C5 -.1102(5) .3974(3) .4072(2) .0354(12) Uani d . 1 . . C H5 -.1484 .4021 .3611 .042 Uiso calc R 1 . . H C6 .0437(5) .3983(3) .4294(2) .0304(11) Uani d . 1 . . C H6 .1115 .4039 .3995 .036 Uiso calc R 1 . . H C7 .0924(5) .3909(3) .4962(2) .0253(11) Uani d . 1 . . C C8 .3767(4) .3956(3) .5089(2) .0319(12) Uani d . 1 . . C H8A .4519 .4273 .5404 .038 Uiso calc R 1 . . H H8B .3591 .4264 .4663 .038 Uiso calc R 1 . . H C9 .4393(5) .3091(3) .4980(2) .0286(11) Uani d . 1 . . C C10 .5230(5) .2649(3) .5491(2) .0381(13) Uani d . 1 . . C H10 .5411 .2883 .5924 .046 Uiso calc R 1 . . H C11 .5818(5) .1865(3) .5386(3) .0474(15) Uani d . 1 . . C H11 .6384 .1556 .5741 .057 Uiso calc R 1 . . H C12 .5553(5) .1552(4) .4749(3) .0481(15) Uani d . 1 . . C C13 .4745(5) .1966(3) .4226(3) .0461(14) Uani d . 1 . . C H13 .4592 .1732 .3793 .055 Uiso calc R 1 . . H C14 .4142(5) .2751(3) .4343(2) .0398(13) Uani d . 1 . . C H14 .3560 .3052 .3988 .048 Uiso calc R 1 . . H C15 .3339(5) .3686(3) .7185(2) .0269(11) Uani d . 1 B . C H15 .2449 .3323 .7199 .032 Uiso calc R 1 . . H C16 .3224(5) .4478(3) .7599(2) .0347(12) Uani d . 1 . . C H16A .4057 .4864 .7562 .042 Uiso calc R 1 B . H H16B .2275 .4772 .7429 .042 Uiso calc R 1 . . H C17 .3285(6) .4244(3) .8314(2) .0449(14) Uani d . 1 B . C H17A .3226 .4760 .8576 .054 Uiso calc R 1 . . H H17B .2411 .3890 .8351 .054 Uiso calc R 1 . . H C18 .4793(5) .3004(3) .8200(2) .0426(13) Uani d . 1 B . C H18A .3963 .2621 .8246 .051 Uiso calc R 1 . . H H18B .5742 .2713 .8376 .051 Uiso calc R 1 . . H C19 .4731(5) .3203(3) .7475(2) .0346(12) Uani d . 1 . . C H19A .5620 .3537 .7424 .041 Uiso calc R 1 B . H H19B .4758 .2672 .7225 .041 Uiso calc R 1 . . H C20 .5085(12) .3474(5) .9297(3) .035(3) Uiso d PD .490(6) B 1 C H20A .5958 .3094 .9341 .042 Uiso calc PR .490(6) B 1 H H20B .4239 .3155 .9416 .042 Uiso calc PR .490(6) B 1 H C21 .5450(10) .4216(5) .9760(3) .034(3) Uiso d PD .490(6) B 1 C H21A .6318 .4520 .9648 .041 Uiso calc PR .490(6) B 1 H H21B .4590 .4606 .9697 .041 Uiso calc PR .490(6) B 1 H C22 .5798(9) .3945(7) 1.0472(4) .032(3) Uiso d PD .490(6) B 1 C C23 .7241(12) .3697(9) 1.0749(5) .033(4) Uiso d PD .490(6) B 1 C H23 .7993 .3670 1.0483 .040 Uiso calc PR .490(6) B 1 H C24 .7574(13) .3490(7) 1.1415(5) .032(4) Uiso d PD .490(6) B 1 C H24 .8584 .3392 1.1615 .038 Uiso calc PR .490(6) B 1 H C25 .6464(10) .3423(15) 1.1801(7) .019(9) Uiso d PD .490(6) B 1 C C26 .5024(10) .3639(6) 1.1507(4) .026(3) Uiso d PD .490(6) B 1 C H26 .4251 .3627 1.1762 .032 Uiso calc PR .490(6) B 1 H C27 .4693(9) .3874(6) 1.0845(4) .030(3) Uiso d PD .490(6) B 1 C H27 .3688 .3988 1.0647 .036 Uiso calc PR .490(6) B 1 H C20' .4534(8) .3711(6) .9315(3) .032(3) Uiso d PD .510(6) B 2 C H20C .3812 .3263 .9370 .038 Uiso calc PR .510(6) B 2 H H20D .4166 .4248 .9468 .038 Uiso calc PR .510(6) B 2 H C21' .6052(9) .3506(6) .9717(4) .042(3) Uiso d PD .510(6) B 2 C H21C .6345 .2942 .9583 .051 Uiso calc PR .510(6) B 2 H H21D .6780 .3913 .9597 .051 Uiso calc PR .510(6) B 2 H C22' .6194(9) .3511(6) 1.0461(4) .030(2) Uiso d PD .510(6) B 2 C C23' .7514(11) .3763(8) 1.0865(5) .028(4) Uiso d PD .510(6) B 2 C H23' .8291 .3986 1.0664 .034 Uiso calc PR .510(6) B 2 H C24' .7736(12) .3699(7) 1.1546(5) .025(3) Uiso d PD .510(6) B 2 C H24' .8688 .3811 1.1807 .030 Uiso calc PR .510(6) B 2 H C25' .6540(12) .3466(15) 1.1844(7) .034(11) Uiso d PD .510(6) B 2 C C26' .5177(10) .3259(6) 1.1458(4) .026(2) Uiso d PD .510(6) B 2 C H26' .4365 .3094 1.1662 .032 Uiso calc PR .510(6) B 2 H C27' .5007(9) .3294(6) 1.0772(4) .034(3) Uiso d PD .510(6) B 2 C H27' .4063 .3168 1.0509 .040 Uiso calc PR .510(6) B 2 H O1 .6871(3) .3313(2) 1.24857(16) .0478(9) Uani d D 1 . . O C28 .5697(5) .3247(3) 1.2852(2) .0444(14) Uani d . 1 B . C H28A .5069 .3750 1.2778 .067 Uiso calc R 1 . . H H28B .6118 .3196 1.3325 .067 Uiso calc R 1 . . H H28C .5093 .2750 1.2706 .067 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 Cu1 .0293(3) .0359(3) .0248(3) -.0008(3) .0046(2) .0024(3) Cl1 .0670(10) .0407(9) .0562(10) -.0175(7) -.0054(8) .0020(7) Cl2 .0674(9) .0599(10) .0428(9) .0283(7) .0299(8) .0135(7) Cl3 .0406(7) .0546(9) .0231(6) -.0156(6) .0007(5) .0034(6) Cl4 .0471(8) .0628(10) .0256(7) -.0023(6) .0131(6) -.0005(6) F1 .062(2) .073(3) .090(3) .0163(18) .028(2) -.016(2) N1 .035(2) .033(2) .016(2) -.0040(18) .0083(19) -.0040(18) N2 .031(2) .039(2) .020(2) -.0044(18) .0104(19) .0002(19) N3 .030(2) .044(3) .016(2) -.0032(19) .0046(19) .0007(19) N4 .060(3) .051(3) .015(2) -.020(2) -.002(2) .008(2) C1 .034(3) .027(3) .018(3) -.006(2) .005(2) -.002(2) C2 .038(3) .030(3) .020(3) -.005(2) .006(2) -.003(2) C3 .025(3) .044(3) .038(3) -.004(2) .007(2) -.003(3) C4 .027(3) .049(3) .034(3) -.008(2) -.005(3) -.005(3) C5 .043(3) .041(3) .019(3) -.004(2) -.003(2) -.002(2) C6 .034(3) .032(3) .025(3) -.002(2) .006(2) -.001(2) C7 .028(3) .032(3) .015(3) -.003(2) .000(2) -.002(2) C8 .025(3) .048(3) .024(3) -.014(2) .006(2) .000(2) C9 .019(2) .042(3) .027(3) -.008(2) .009(2) -.002(2) C10 .027(3) .058(4) .030(3) -.001(3) .007(2) -.007(3) C11 .032(3) .066(4) .046(4) .006(3) .010(3) .007(3) C12 .029(3) .052(4) .068(5) -.002(3) .023(3) -.007(3) C13 .038(3) .063(4) .041(4) -.011(3) .018(3) -.022(3) C14 .034(3) .058(4) .027(3) -.015(3) .005(3) -.006(3) C15 .038(3) .028(3) .014(3) -.001(2) .003(2) .005(2) C16 .054(3) .030(3) .020(3) .001(2) .008(3) .002(2) C17 .068(4) .044(3) .025(3) -.001(3) .015(3) -.003(3) C18 .053(3) .038(3) .033(3) .000(3) -.002(3) .007(3) C19 .050(3) .029(3) .024(3) .004(2) .003(3) .001(2) O1 .043(2) .073(3) .026(2) -.0016(19) .0014(17) .0157(19) C28 .059(3) .057(4) .019(3) -.018(3) .013(3) .000(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 Cu1 Cl1 . 2.1968(14) y Cu1 Cl2 . 2.2382(13) y Cu1 Cl4 . 2.2545(13) y Cu1 Cl3 . 2.2861(12) y F1 C12 . 1.366(5) y N1 C1 . 1.352(5) y N1 C7 . 1.400(5) y N1 C8 . 1.481(5) y N2 C1 . 1.359(5) y N2 C2 . 1.394(5) y N2 H2N . .8800 n N3 C1 . 1.316(5) y N3 C15 . 1.452(5) y N3 H3N . .8800 n N4 C18 . 1.490(5) y N4 C17 . 1.496(6) y N4 C20 . 1.501(6) y N4 C20' . 1.512(6) y N4 H4N . .9300 n C2 C3 . 1.377(5) n C2 C7 . 1.392(5) n C3 C4 . 1.379(6) n C3 H3 . .9500 n C4 C5 . 1.392(6) n C4 H4 . .9500 n C5 C6 . 1.393(5) n C5 H5 . .9500 n C6 C7 . 1.367(6) n C6 H6 . .9500 n C8 C9 . 1.524(6) n C8 H8A . .9900 n C8 H8B . .9900 n C9 C10 . 1.373(6) n C9 C14 . 1.393(6) n C10 C11 . 1.390(6) n C10 H10 . .9500 n C11 C12 . 1.377(7) n C11 H11 . .9500 n C12 C13 . 1.358(7) n C13 C14 . 1.404(6) n C13 H13 . .9500 n C14 H14 . .9500 n C15 C19 . 1.510(5) n C15 C16 . 1.535(5) n C15 H15 . 1.0000 n C16 C17 . 1.502(6) n C16 H16A . .9900 n C16 H16B . .9900 n C17 H17A . .9900 n C17 H17B . .9900 n C18 C19 . 1.511(6) n C18 H18A . .9900 n C18 H18B . .9900 n C19 H19A . .9900 n C19 H19B . .9900 n C20 C21 . 1.514(6) n C20 H20A . .9900 n C20 H20B . .9900 n C21 C22 . 1.500(6) n C21 H21A . .9900 n C21 H21B . .9900 n C22 C27 . 1.375(6) n C22 C23 . 1.392(7) n C23 C24 . 1.385(6) n C23 H23 . .9500 n C24 C25 . 1.396(6) n C24 H24 . .9500 n C25 C26 . 1.385(7) n C25 O1 . 1.396(14) n C26 C27 . 1.388(6) n C26 H26 . .9500 n C27 H27 . .9500 n C20' C21' . 1.512(6) n C20' H20C . .9900 n C20' H20D . .9900 n C21' C22' . 1.507(6) n C21' H21C . .9900 n C21' H21D . .9900 n C22' C23' . 1.389(6) n C22' C27' . 1.395(6) n C23' C24' . 1.379(6) n C23' H23' . .9500 n C24' C25' . 1.393(6) n C24' H24' . .9500 n C25' O1 . 1.319(15) n C25' C26' . 1.386(7) n C26' C27' . 1.388(6) n C26' H26' . .9500 n C27' H27' . .9500 n O1 C28 . 1.418(5) n C28 H28A . .9800 n C28 H28B . .9800 n C28 H28C . .9800 n _cod_database_code 2011417