#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010680.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_2010680 loop_ _publ_author_name 'Hensen, Karl' 'Spangenberg, Bj\"orn' 'Bolte, Michael' _publ_section_title ; Two phenanthroline hydrochlorides ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 208 _journal_page_last 210 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety '3C12 H9 N2 + ,2Cl- ,HCl,Cl-,CHCl3 ' _chemical_formula_sum 'C37 H29 Cl7 N6' _chemical_formula_weight 805.81 _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 90.770(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 26.017(3) _cell_length_b 7.2220(10) _cell_length_c 19.461(2) _cell_measurement_temperature 173(2) _cell_volume 3656.3(8) _diffrn_ambient_temperature 173(2) _exptl_crystal_density_diffrn 1.464 _[local]_cod_cif_authors_sg_H-M 'P 21/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 2010680 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_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 N1 .67394(9) .3968(3) .75826(10) .0290(5) Uani d . 1 . . N H1 .6423(10) .409(4) .7657(13) .039(8) Uiso d . 1 . . H C1 .70605(10) .4347(4) .81055(12) .0335(6) Uani d . 1 . . C H1A .6926 .4714 .8536 .040 Uiso calc R 1 . . H C2 .75904(10) .4208(4) .80262(13) .0371(6) Uani d . 1 . . C H2 .7818 .4476 .8398 .044 Uiso calc R 1 . . H C3 .77771(10) .3675(4) .73978(13) .0358(6) Uani d . 1 . . C H3A .8138 .3586 .7335 .043 Uiso calc R 1 . . H C4 .74401(9) .3259(3) .68459(12) .0302(6) Uani d . 1 . . C C5 .76184(10) .2664(4) .61825(13) .0374(6) Uani d . 1 . . C H5A .7977 .2528 .6109 .045 Uiso calc R 1 . . H C6 .72817(10) .2299(4) .56638(13) .0365(6) Uani d . 1 . . C H6 .7408 .1904 .5232 .044 Uiso calc R 1 . . H C7 .67352(10) .2496(3) .57518(12) .0298(6) Uani d . 1 . . C C8 .63744(10) .2128(3) .52182(12) .0353(6) Uani d . 1 . . C H8 .6487 .1744 .4778 .042 Uiso calc R 1 . . H C9 .58573(10) .2333(4) .53437(12) .0363(6) Uani d . 1 . . C H9 .5609 .2090 .4993 .044 Uiso calc R 1 . . H C10 .57028(10) .2910(4) .60013(12) .0354(6) Uani d . 1 . . C H10 .5345 .3044 .6079 .042 Uiso calc R 1 . . H N2 .60266(7) .3282(3) .65236(10) .0302(5) Uani d . 1 . . N C11 .65390(9) .3063(3) .63960(11) .0264(5) Uani d . 1 . . C C12 .69029(9) .3426(3) .69481(12) .0267(5) Uani d . 1 . . C N3 .47600(8) .4367(3) .78823(10) .0270(5) Uani d . 1 . . N H3 .4991(10) .425(4) .8197(13) .032(7) Uiso d . 1 . . H C21 .49118(9) .5005(3) .72722(12) .0305(6) Uani d . 1 . . C H21 .5266 .5243 .7197 .037 Uiso calc R 1 . . H C22 .45536(9) .5319(3) .67478(12) .0316(6) Uani d . 1 . . C H22 .4660 .5785 .6316 .038 Uiso calc R 1 . . H C23 .40413(9) .4945(3) .68635(12) .0307(6) Uani d . 1 . . C H23 .3793 .5168 .6510 .037 Uiso calc R 1 . . H C24 .38837(9) .4233(3) .75018(11) .0259(5) Uani d . 1 . . C C25 .33535(9) .3823(3) .76522(12) .0298(6) Uani d . 1 . . C H25 .3096 .3989 .7306 .036 Uiso calc R 1 . . H C26 .32193(9) .3201(3) .82843(12) .0300(6) Uani d . 1 . . C H26 .2868 .2944 .8373 .036 Uiso calc R 1 . . H C27 .35977(8) .2921(3) .88227(11) .0257(5) Uani d . 1 . . C C28 .34683(9) .2341(3) .94941(12) .0320(6) Uani d . 1 . . C H28 .3121 .2079 .9605 .038 Uiso calc R 1 . . H C29 .38523(10) .2162(4) .99822(13) .0374(6) Uani d . 1 . . C H29 .3774 .1794 1.0438 .045 Uiso calc R 1 . . H C30 .43631(10) .2532(4) .97970(13) .0400(7) Uani d . 1 . . C H30 .4623 .2397 1.0142 .048 Uiso calc R 1 . . H N4 .45087(7) .3059(3) .91730(10) .0330(5) Uani d . 1 . . N C31 .41235(8) .3273(3) .86944(11) .0248(5) Uani d . 1 . . C C32 .42588(8) .3945(3) .80225(12) .0244(5) Uani d . 1 . . C N5 .98791(8) .3167(3) .60652(9) .0247(4) Uani d . 1 . . N H5 .9611(9) .352(3) .6273(12) .030(7) Uiso d . 1 . . H C41 1.02952(9) .2931(3) .64643(12) .0299(6) Uani d . 1 . . C H41 1.0278 .3165 .6944 .036 Uiso calc R 1 . . H C42 1.07568(9) .2340(4) .61754(12) .0334(6) Uani d . 1 . . C H42 1.1054 .2164 .6458 .040 Uiso calc R 1 . . H C43 1.07775(9) .2014(3) .54782(12) .0298(5) Uani d . 1 . . C H43 1.1092 .1645 .5278 .036 Uiso calc R 1 . . H C44 1.03312(8) .2226(3) .50592(11) .0245(5) Uani d . 1 . . C C45 1.03239(9) .1868(3) .43322(12) .0294(5) Uani d . 1 . . C H45 1.0631 .1492 .4114 .035 Uiso calc R 1 . . H C46 .98869(9) .2056(3) .39518(12) .0293(5) Uani d . 1 . . C H46 .9892 .1795 .3474 .035 Uiso calc R 1 . . H C47 .94148(9) .2646(3) .42619(11) .0243(5) Uani d . 1 . . C C48 .89476(9) .2859(4) .38838(12) .0320(6) Uani d . 1 . . C H48 .8931 .2562 .3409 .038 Uiso calc R 1 . . H C49 .85202(9) .3501(4) .42166(12) .0339(6) Uani d . 1 . . C H49 .8205 .3661 .3973 .041 Uiso calc R 1 . . H C50 .85548(9) .3920(4) .49235(12) .0317(6) Uani d . 1 . . C H50 .8257 .4389 .5140 .038 Uiso calc R 1 . . H N6 .89790(7) .3699(3) .53073(9) .0269(4) Uani d . 1 . . N C51 .94038(8) .3068(3) .49759(11) .0216(5) Uani d . 1 . . C C52 .98720(8) .2823(3) .53726(11) .0216(5) Uani d . 1 . . C Cl1 .58166(2) .49634(9) .85282(3) .03607(16) Uani d . 1 . . Cl Cl2 .92728(2) .47185(9) .72848(3) .03194(15) Uani d . 1 . . Cl Cl3 1.28210(2) .51611(10) .59651(3) .04031(17) Uani d . 1 . . Cl Cl4 1.22226(3) .16575(10) .54186(3) .04516(18) Uani d . 1 . . Cl H4 1.2497(12) .330(5) .5704(16) .086(11) Uiso d . 1 . . H C1L .85087(9) .8395(4) .70304(12) .0304(6) Uani d . 1 . . C H1L .8725 .7292 .7147 .037 Uiso calc R 1 . . H Cl11 .82194(2) .80530(10) .62080(3) .03980(17) Uani d . 1 . . Cl Cl12 .80329(2) .86691(10) .76726(3) .03851(17) Uani d . 1 . . Cl Cl13 .89046(2) 1.03978(10) .70288(3) .04006(17) Uani d . 1 . . Cl 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 N1 .0290(12) .0289(12) .0291(11) -.0010(10) .0024(9) .0021(9) C1 .0408(15) .0310(15) .0287(13) -.0027(12) -.0011(11) .0023(11) C2 .0380(15) .0350(15) .0380(15) -.0042(12) -.0042(12) .0031(12) C3 .0308(14) .0311(15) .0455(16) -.0006(11) -.0001(12) .0067(13) C4 .0323(13) .0221(13) .0362(13) .0022(11) .0056(11) .0065(11) C5 .0340(14) .0369(16) .0414(15) .0092(12) .0095(12) .0068(13) C6 .0413(15) .0345(15) .0338(14) .0109(12) .0115(12) .0028(12) C7 .0423(15) .0210(13) .0263(12) .0033(11) .0048(11) .0026(10) C8 .0525(17) .0262(14) .0273(13) .0052(13) .0030(12) .0006(11) C9 .0450(16) .0338(15) .0298(13) .0021(13) -.0063(12) -.0003(12) C10 .0346(14) .0364(16) .0350(14) .0019(12) -.0005(11) .0025(12) N2 .0315(11) .0295(12) .0296(11) .0016(9) .0000(9) .0018(9) C11 .0316(13) .0193(12) .0282(12) .0026(10) .0025(10) .0041(10) C12 .0351(13) .0176(12) .0275(12) .0010(10) .0032(10) .0039(10) N3 .0234(11) .0275(12) .0301(11) .0020(9) .0011(9) .0026(9) C21 .0291(13) .0266(14) .0360(14) -.0001(11) .0096(10) .0045(11) C22 .0383(14) .0297(14) .0270(13) .0002(11) .0058(11) .0027(11) C23 .0347(14) .0304(14) .0270(12) .0022(12) .0007(10) -.0052(11) C24 .0274(12) .0222(13) .0281(12) .0019(10) .0013(10) -.0069(10) C25 .0244(12) .0324(14) .0324(13) .0001(11) -.0029(10) -.0060(11) C26 .0241(12) .0289(14) .0371(14) -.0032(11) .0045(10) -.0057(11) C27 .0255(12) .0213(12) .0303(12) -.0006(10) .0045(10) -.0021(10) C28 .0274(13) .0299(14) .0390(14) -.0009(11) .0108(11) .0004(12) C29 .0394(15) .0383(16) .0346(14) .0006(13) .0094(12) .0092(12) C30 .0366(15) .0463(18) .0371(15) .0028(13) .0000(12) .0116(13) N4 .0268(11) .0387(13) .0336(11) .0033(10) .0013(9) .0075(10) C31 .0242(12) .0210(13) .0293(12) .0019(10) .0018(10) .0000(10) C32 .0237(12) .0190(12) .0307(12) .0013(10) .0037(10) -.0006(10) N5 .0239(11) .0271(11) .0232(10) .0006(9) .0021(9) .0002(9) C41 .0326(13) .0325(14) .0243(12) -.0006(11) -.0066(10) .0013(11) C42 .0292(13) .0364(16) .0342(14) .0018(11) -.0106(11) .0011(12) C43 .0223(12) .0284(14) .0388(14) .0004(10) .0021(10) .0022(12) C44 .0229(12) .0216(12) .0290(12) -.0014(10) .0034(10) .0032(10) C45 .0271(13) .0312(14) .0302(13) .0013(11) .0094(10) -.0020(11) C46 .0344(14) .0317(14) .0220(12) .0006(11) .0049(10) -.0011(11) C47 .0281(12) .0218(13) .0232(11) -.0027(10) .0007(10) .0025(10) C48 .0369(14) .0358(15) .0232(12) -.0019(12) -.0058(10) .0017(11) C49 .0270(13) .0377(16) .0368(14) -.0013(11) -.0067(11) .0071(12) C50 .0234(12) .0354(15) .0365(14) .0021(11) .0034(10) .0064(12) N6 .0229(10) .0309(12) .0270(10) .0014(9) .0034(8) .0029(9) C51 .0223(11) .0191(12) .0235(11) -.0019(9) .0025(9) .0018(10) C52 .0246(12) .0184(12) .0219(11) -.0024(9) .0014(9) .0025(10) Cl1 .0309(3) .0442(4) .0331(3) -.0072(3) .0011(3) -.0042(3) Cl2 .0368(3) .0333(3) .0258(3) .0050(3) .0025(2) -.0011(3) Cl3 .0297(3) .0542(4) .0370(3) .0038(3) -.0015(3) -.0024(3) Cl4 .0445(4) .0515(5) .0394(4) .0007(3) -.0007(3) -.0010(3) C1L .0275(13) .0330(15) .0308(13) .0009(11) -.0006(10) -.0025(11) Cl11 .0334(3) .0526(4) .0333(3) .0006(3) -.0026(3) -.0104(3) Cl12 .0337(3) .0492(4) .0327(3) -.0056(3) .0044(3) .0014(3) Cl13 .0350(3) .0461(4) .0393(3) -.0104(3) .0076(3) -.0090(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 N1 C1 . 1.336(3) y N1 C12 . 1.369(3) y C1 C2 . 1.393(4) ? C2 C3 . 1.377(3) ? C3 C4 . 1.410(3) ? C4 C12 . 1.419(3) ? C4 C5 . 1.443(3) ? C5 C6 . 1.353(4) ? C6 C7 . 1.441(3) ? C7 C8 . 1.416(3) ? C7 C11 . 1.420(3) ? C8 C9 . 1.379(4) ? C9 C10 . 1.410(3) ? C10 N2 . 1.339(3) y N2 C11 . 1.369(3) y C11 C12 . 1.446(3) ? N3 C21 . 1.338(3) y N3 C32 . 1.370(3) y C21 C22 . 1.391(3) ? C22 C23 . 1.382(3) ? C23 C24 . 1.410(3) ? C24 C32 . 1.413(3) ? C24 C25 . 1.445(3) ? C25 C26 . 1.360(3) ? C26 C27 . 1.442(3) ? C27 C31 . 1.417(3) ? C27 C28 . 1.417(3) ? C28 C29 . 1.375(3) ? C29 C30 . 1.407(3) ? C30 N4 . 1.332(3) y N4 C31 . 1.368(3) y C31 C32 . 1.443(3) ? N5 C41 . 1.335(3) y N5 C52 . 1.370(3) y C41 C42 . 1.400(3) ? C42 C43 . 1.379(3) ? C43 C44 . 1.418(3) ? C44 C52 . 1.416(3) ? C44 C45 . 1.438(3) ? C45 C46 . 1.355(3) ? C46 C47 . 1.440(3) ? C47 C48 . 1.421(3) ? C47 C51 . 1.423(3) ? C48 C49 . 1.375(3) ? C49 C50 . 1.410(3) ? C50 N6 . 1.334(3) y N6 C51 . 1.365(3) y C51 C52 . 1.444(3) ? C1L Cl13 . 1.776(3) ? C1L Cl11 . 1.777(2) ? C1L Cl12 . 1.782(2) ?