#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005032.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_2005032 _publ_section_title ; A 1:2 Host--Guest Complex of Diaza-15-crown-5 with Picric Acid ; _journal_name_full 'Acta Crystallographica C' _journal_page_first 1509 _journal_page_last 1512 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac 'C10 H24 N2 O3 2+ , 2C6 H2 N3 O7 -' _chemical_formula_moiety 'C10 H24 N2 O3 2+,2(C6 H2 N3 O7 -)' _chemical_formula_sum 'C22 H28 N8 O17' _chemical_formula_weight 676.52 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 103.260(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 17.832(2) _cell_length_b 15.0880(10) _cell_length_c 11.0230(10) _cell_measurement_temperature 293(2) _cell_volume 2886.7(5) _exptl_crystal_density_diffrn 1.557 _[local]_cod_cif_authors_sg_H-M P21/c _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2005032 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 1 .18509(10) .53058(12) .0154(2) .0835(6) O2 1 .27933(14) .64816(12) .1813(2) .0943(7) O3 1 .31885(9) .35190(11) .3598(2) .0664(4) N1 1 .21766(11) .37668(12) .1447(2) .0548(5) N2 1 .32234(10) .53252(12) .37599(15) .0459(4) C1 1 .14959(15) .3855(2) .0379(2) .0683(7) C2 1 .12281(14) .4783(2) .0279(3) .0723(7) C3A .585(3) .1637(3) .6225(3) .0420(5) .0709(11) H3A .585(3) .1446(3) .6228(3) .1165(5) .080 H3B .585(3) .1244(3) .6453(3) -.0253(5) .080 C3B .415(3) .1827(5) .6217(5) -.0180(6) .0709(11) H3C .415(3) .1328(5) .6394(5) -.0653(6) .080 H3D .415(3) .2209(5) .6362(5) -.0637(6) .080 C4A .585(3) .2363(2) .6765(3) .0680(4) .0634(9) H4A .585(3) .2633(2) .6651(3) .0037(4) .080 H4B .585(3) .2246(2) .7386(3) .0689(4) .080 C4B .415(3) .1873(4) .6659(4) .1020(6) .0634(9) H4C .415(3) .1813(4) .7290(4) .0936(6) .080 H4D .415(3) .1509(4) .6449(4) .1474(6) .080 C5 1 .2697(2) .6763(2) .2980(2) .0635(6) C6 1 .32990(13) .6308(2) .3933(2) .0551(5) C7 1 .37094(14) .4777(2) .4770(2) .0638(6) C8 1 .38921(15) .3908(2) .4268(3) .0722(7) C9 1 .3275(2) .2931(2) .2638(3) .0739(8) C10 1 .2511(2) .2850(2) .1756(3) .0779(8) O4A 1 .36029(7) .47077(8) .14752(11) .0442(3) O5A 1 .47303(9) .55278(13) .30993(13) .0730(5) O6A 1 .56411(7) .60596(10) .23557(13) .0515(3) O7A 1 .49954(11) .74054(12) -0.1670(2) .0829(5) O8A 1 .42254(12) .67164(14) -0.3136(2) .0917(6) O9A 1 .25887(10) .44259(12) -0.2153(2) .0796(5) O10A 1 .30517(10) .36763(9) -.05142(14) .0620(4) N3A 1 .49817(8) .57874(11) .22224(14) .0432(4) N4A 1 .45177(11) .68303(11) -0.2038(2) .0554(4) N5A 1 .30161(9) .43546(11) -0.1131(2) .0463(4) C11A 1 .38537(9) .51399(11) .0683(2) .0356(4) C12A 1 .44931(9) .57565(11) .0971(2) .0373(4) C13A 1 .47007(11) .62982(12) .0104(2) .0411(4) C14A 1 .43018(11) .62571(12) -0.1121(2) .0417(4) C15A 1 .37273(11) .56318(12) -0.1511(2) .0400(4) C16A 1 .35395(9) .50784(11) -.0648(2) .0371(4) O4B 1 .16754(7) .46299(9) .36442(12) .0493(3) O5B 1 .09757(14) .26761(14) .2840(2) .1028(7) O6B 1 .01837(13) .3665(2) .2013(2) .1029(7) O7B 1 -.07771(10) .31715(12) .6340(2) .0784(5) O8B 1 -.01325(10) .3982(2) .7816(2) .0834(6) O9B 1 .15835(10) .61045(11) .6773(2) .0746(5) O10B 1 .23247(9) .57259(12) .55921(15) .0713(5) N3B 1 .06052(11) .33249(14) .2911(2) .0578(5) N4B 1 -.02474(10) .36783(13) .6767(2) .0551(4) N5B 1 .17542(10) .56119(12) .6003(2) .0496(4) C11B 1 .12620(10) .44426(12) .4392(2) .0388(4) C12B 1 .06820(10) .37556(12) .4115(2) .0419(4) C13B 1 .02044(11) .34946(14) .4846(2) .0458(4) C14B 1 .02623(10) .39262(13) .5972(2) .0436(4) C15B 1 .07782(10) .46043(13) .6327(2) .0424(4) C16B 1 .12562(10) .48600(12) .5565(2) .0410(4) H1N1 1 .2053(12) .3979(15) .212(2) .053(6) H2N1 1 .2535(14) .4145(17) .126(2) .070(7) H1N2 1 .2739(14) .5191(14) .3698(19) .053(6) H2N2 1 .3346(13) .5167(15) .298(2) .062(6) H1A 1 .1677(14) .3624(16) -.034(2) .074(7) H1B 1 .1130(14) .3469(16) .049(2) .064(7) H2A 1 .0796(15) .4849(17) -.045(3) .077(7) H2B 1 .1047(15) .4988(17) .099(3) .081(8) H5A 1 .2176(14) .6608(16) .310(2) .071(7) H5B 1 .2754(15) .746(2) .309(2) .087(8) H6A 1 .3828(13) .6450(14) .388(2) .060(6) H6B 1 .3226(13) .6452(15) .480(2) .067(7) H7A 1 .4200(16) .5140(18) .514(3) .088(8) H7B 1 .3423(13) .4716(16) .538(2) .069(7) H8A 1 .4134(14) .3565(17) .495(3) .078(8) H8B 1 .4259(14) .3999(17) .370(2) .077(8) H9A 1 .3658(14) .3171(16) .225(2) .072(7) H9B 1 .3410(13) .2311(18) .300(2) .076(7) H10A 1 .2146(15) .2535(18) .211(2) .079(8) H10B 1 .2523(15) .2542(18) .101(3) .084(8) H13A 1 .5102(12) .6675(14) .0363(18) .048(5) H15A 1 .3476(10) .5582(12) -0.2339(18) .038(5) H13B 1 -.0122(13) .3043(16) .463(2) .060(6) H15B 1 .0807(11) .4893(13) .709(2) .048(5)