#------------------------------------------------------------------------------ #$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $ #$Revision: 278247 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000395.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000395 loop_ _publ_author_name 'Anulewicz, R.' 'Wo\'zniak, K.' 'Soroka, J. A.' _publ_section_title ; (+-)-7,10,12-Triphenyl-7,8-dihydroacenaphtho[4,5-c]quinolizinium perchlorate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2238 _journal_page_last 2240 _journal_paper_doi 10.1107/S0108270192002841 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C37 H28 N1,Cl1 O4' _chemical_formula_sum 'C37 H28 Cl N O4' _chemical_formula_weight 586.09 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 111.89(5) _cell_angle_beta 110.28(10) _cell_angle_gamma 91.19(7) _cell_formula_units_Z 2 _cell_length_a 11.738(8) _cell_length_b 12.879(10) _cell_length_c 11.027(5) _cell_volume 1429(2) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.710690 _exptl_absorpt_coefficient_mu 0.135 _exptl_crystal_density_diffrn 1.361 _exptl_crystal_F_000 612 _cod_data_source_file ab0257.cif _cod_data_source_block ab0257a _cod_original_cell_volume 1429.3 _cod_original_formula_sum 'C37 H28 Cl1 N1 O4' _cod_database_code 2000395 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N(1) .33670(10) .33760(10) .3594(2) C(2) .3424(2) .2323(2) .2664(2) C(3) .4290(2) .1729(2) .3156(2) C(4) .5035(2) .2093(2) .4587(2) C(5) .4827(2) .3085(2) .5503(2) C(6) .4009(2) .3717(2) .5031(2) C(7) .3666(2) .4742(2) .5954(2) C(8) .2269(2) .4713(2) .5305(2) C(9) .2057(2) .4800(2) .3916(2) C(10) .2693(2) .41750(10) .3124(2) C(11) .2801(2) .43910(10) .1990(2) C(12) .3569(2) .3984(2) .1231(2) C(13) .3601(2) .4380(2) .0246(3) C(14) .2872(2) .5163(2) -.0091(3) C(15) .2118(2) .5573(2) .0615(2) C(16) .2104(2) .5194(2) .1656(2) C(17) .1374(2) .5773(2) .2384(2) C(18) .1364(2) .5589(2) .3512(3) C(19) .1253(3) .6419(2) .0540(3) C(20) .0785(3) .6571(2) .1731(3) C(21) .2468(2) .18020(10) .1204(2) C(22) .2799(2) .1192(2) .0083(2) C(23) .1896(3) .0638(2) -.1249(3) C(24) .0672(3) .0660(2) -.1476(3) C(25) .0338(2) .1245(2) -.0361(3) C(26) .1233(2) .1816(2) .0974(3) C(41) .5901(2) .1381(2) .5076(3) C(42) .6371(3) .0643(3) .4174(4) C(43) .7111(3) -.0090(3) .4583(4) C(44) .7390(3) -.0077(3) .5893(4) C(45) .6960(3) .0667(3) .6821(4) C(46) .6218(2) .1399(2) .6426(3) C(81) .1480(2) .3686(2) .5185(2) C(82) .1839(3) .3274(2) .6228(3) C(83) .1089(3) .2375(2) .6140(4) C(84) -.0004(3) .1878(2) .5014(4) C(85) -.0382(3) .2278(2) .3965(3) C(86) .0359(2) .3179(2) .4057(2) Cl .64120(10) .20630(10) .07580(10) O(1) .7551(4) .1975(7) .0695(7) O(2) .6147(8) .1871(13) .1751(10) O(3) .6329(11) .3070(5) .1565(9) O(4) .5550(8) .1921(13) -.0545(7) O(5) .7503(12) .3012(10) .1621(9) O(6) .5613(11) .2638(13) .015(2) O(7) .644(3) .1198(10) -.0265(16) O(8) .6121(10) .1259(6) .1160(14) H(3) .427(2) .102(2) .252(2) H(6) .526(2) .3363(17) .650(2) H(701) .392(2) .4724(17) .685(2) H(702) .404(2) .5456(19) .599(2) H(81) .2079(18) .5404(16) .595(2) H(12) .411(2) .3450(18) .139(2) H(13) .412(2) .4084(17) -.028(2) H(14) .292(3) .542(2) -.076(3) H(18) .1000(18) .6014(16) .415(2) H(191) .172(2) .720(2) .070(2) H(192) .056(2) .6150(19) -.048(3) H(201) .100(2) .737(2) .244(2) H(202) -.010(3) .637(2) .143(3) H(22) .364(3) .120(2) .026(2) H(23) .216(3) .023(2) -.200(3) H(24) .002(2) .0296(19) -.241(3) H(25) -.051(3) .122(2) -.046(3) H(26) .1016(19) .2171(18) .173(2) H(42) .626(2) .061(2) .329(3) H(43) .736(3) -.070(3) .375(3) H(44) .782(3) -.056(3) .615(3) H(45) .708(3) .070(2) .768(3) H(46) .578(3) .188(2) .701(3) H(82) .261(2) .362(2) .700(3) H(83) .134(3) .212(2) .687(3) H(84) -.045(2) .128(2) .497(3) H(85) -.119(3) .190(2) .312(3) H(86) .008(2) .3513(17) .333(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(2) N(1) 1.382(3) C(6) N(1) 1.382(3) C(10) N(1) 1.449(2) C(3) C(2) 1.368(4) C(21) C(2) 1.487(2) C(4) C(3) 1.396(3) C(5) C(4) 1.391(3) C(41) C(4) 1.481(4) C(6) C(5) 1.363(4) C(7) C(6) 1.498(3) C(8) C(7) 1.538(3) C(9) C(8) 1.512(4) C(81) C(8) 1.536(4) C(10) C(9) 1.386(3) C(18) C(9) 1.419(4) C(11) C(10) 1.423(3) C(12) C(11) 1.416(4) C(16) C(11) 1.409(3) C(13) C(12) 1.372(5) C(14) C(13) 1.408(4) C(15) C(14) 1.363(4) C(16) C(15) 1.410(4) C(19) C(15) 1.510(4) C(17) C(16) 1.411(3) C(18) C(17) 1.354(4) C(20) C(17) 1.513(4) C(20) C(19) 1.542(5) C(22) C(21) 1.385(3) C(26) C(21) 1.384(3) C(23) C(22) 1.378(3) C(24) C(23) 1.373(5) C(25) C(24) 1.374(5) C(26) C(25) 1.378(3) C(42) C(41) 1.376(5) C(46) C(41) 1.395(5) C(43) C(42) 1.389(6) C(44) C(43) 1.359(6) C(45) C(44) 1.367(6) C(46) C(45) 1.384(5) C(82) C(81) 1.382(4) C(86) C(81) 1.389(2) C(83) C(82) 1.393(5) C(84) C(83) 1.366(4) C(85) C(84) 1.378(5) C(86) C(85) 1.386(4)