#------------------------------------------------------------------------------ #$Date: 2022-10-03 15:40:12 +0100 (Mon, 03 Oct 2022) $ #$Revision: 278324 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/14/2101440.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_2101440 loop_ _publ_author_name 'Jones, R.' 'Rettig, S. J.' 'Scheffer, J. R.' 'Trotter, J.' 'Yang, J.' _publ_section_title ; Structures and photochemistry of 1,5-disubstituted dibenzobarrelenes ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 151 _journal_page_last 158 _journal_paper_doi 10.1107/S0108768195005854 _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'C20 H14 Cl2 O4' _chemical_formula_weight 389.23 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.0 _cell_angle_beta 92.410(10) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 7.6720(10) _cell_length_b 8.217(2) _cell_length_c 29.042(2) _cell_volume 1829.2(5) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 3.44 _exptl_crystal_density_diffrn 1.413 _exptl_crystal_F_000 800 _cod_data_source_file fg0003.cif _cod_data_source_block fg0003a _cod_original_cell_volume 1829.2(4) _cod_database_code 2101440 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl(1) .77215(8) .26670(10) .43411(3) Cl(2) .02770(10) .88710(10) .42092(3) O(1) .3473(3) .4258(2) .26058(6) O(2) .4613(3) .2049(2) .29357(7) O(3) .0279(2) .2946(3) .29564(7) O(4) -.1127(2) .4980(3) .32900(7) C(1) .5585(3) .3023(3) .44924(9) C(2) .5016(4) .2409(4) .49060(10) C(3) .3337(5) .2685(4) .50310(10) C(4) .2195(4) .3605(4) .47534(9) C(4A) .2775(3) .4216(3) .43440(8) C(5) .2339(3) .8409(3) .40211(8) C(6) .3494(4) .9667(3) .39440(10) C(7) .5124(4) .9331(4) .37940(10) C(8) .5664(3) .7730(3) .37213(9) C(8A) .4494(3) .6492(3) .37998(7) C(9) .4844(3) .4682(3) .37420(8) C(9A) .4467(3) .3918(3) .42056(7) C(10) .1735(3) .5268(3) .39995(8) C(10A) .2821(3) .6806(3) .39454(7) C(11) .3394(3) .4092(3) .34016(7) C(12) .1791(3) .4402(3) .35369(7) C(13) .3885(3) .3318(3) .29604(8) C(14) .3771(9) .3592(8) .21510(10) C(15) .0144(3) .4151(3) .32554(8) C(16) -.1157(5) .2799(9) .2611(2) H(1) .568(4) .175(4) .5090(10) H(2) .291(4) .213(4) .5310(10) H(3) .097(3) .370(3) .4857(9) H(4) .311(4) 1.078(4) .3990(10) H(5) .589(4) 1.022(4) .3740(10) H(6) .687(3) .753(3) .3608(8) H(7) .599(3) .444(3) .3632(7) H(8) .054(3) .555(3) .4095(8) H(9) .306(6) .263(6) .215(2) H(10) .485(6) .314(6) .211(2) H(11) .327(7) .431(6) .196(2) H(12) -.190(6) .238(6) .2860(10) H(13) -.089(6) .220(5) .239(2) H(14) -.136(7) .400(8) .249(2) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(13) O(1) C(14) 116.6(3) C(15) O(3) C(16) 115.7(3) Cl(1) C(1) C(2) 119.4(2) Cl(1) C(1) C(9A) 120.3(2) C(2) C(1) C(9A) 120.3(3) C(1) C(2) C(3) 120.0(3) C(2) C(3) C(4) 120.9(3) C(3) C(4) C(4A) 118.6(3) C(4) C(4A) C(9A) 121.4(2) C(4) C(4A) C(10) 126.4(2) C(9A) C(4A) C(10) 112.2(2) Cl(2) C(5) C(6) 119.0(2) Cl(2) C(5) C(10A) 120.6(2) C(6) C(5) C(10A) 120.4(3) C(5) C(6) C(7) 120.0(3) C(6) C(7) C(8) 121.2(3) C(7) C(8) C(8A) 118.0(3) C(8) C(8A) C(9) 125.6(2) C(8) C(8A) C(10A) 121.8(2) C(9) C(8A) C(10A) 112.6(2) C(8A) C(9) C(9A) 105.3(2) C(8A) C(9) C(11) 104.7(2) C(9A) C(9) C(11) 106.2(2) C(1) C(9A) C(4A) 118.7(2) C(1) C(9A) C(9) 128.0(2) C(4A) C(9A) C(9) 113.3(2) C(4A) C(10) C(10A) 105.3(2) C(4A) C(10) C(12) 106.3(2) C(10A) C(10) C(12) 105.1(2) C(5) C(10A) C(8A) 118.6(2) C(5) C(10A) C(10) 128.3(2) C(8A) C(10A) C(10) 113.1(2) C(9) C(11) C(12) 113.8(2) C(9) C(11) C(13) 119.0(2) C(12) C(11) C(13) 127.2(2) C(10) C(12) C(11) 114.2(2) C(10) C(12) C(15) 119.6(2) C(11) C(12) C(15) 125.8(2) O(1) C(13) O(2) 124.5(2) O(1) C(13) C(11) 111.2(2) O(2) C(13) C(11) 124.2(2) O(3) C(15) O(4) 124.5(2) O(3) C(15) C(12) 112.0(2) O(4) C(15) C(12) 123.4(2) C(1) C(2) H(1) 122(2) C(3) C(2) H(1) 117(2) C(2) C(3) H(2) 119(2) C(4) C(3) H(2) 120(2) C(3) C(4) H(3) 116(2) C(4A) C(4) H(3) 125(2) C(5) C(6) H(4) 119(2) C(7) C(6) H(4) 121(2) C(6) C(7) H(5) 118(2) C(8) C(7) H(5) 120(2) C(7) C(8) H(6) 119.0(10) C(8A) C(8) H(6) 123.0(10) C(8A) C(9) H(7) 114.0(10) C(9A) C(9) H(7) 114.0(10) C(11) C(9) H(7) 111.0(10) C(4A) C(10) H(8) 114.0(10) C(10A) C(10) H(8) 111.0(10) C(12) C(10) H(8) 114.0(10) O(1) C(14) H(9) 102(3) O(1) C(14) H(10) 116(3) O(1) C(14) H(11) 104(3) H(9) C(14) H(10) 100(4) H(9) C(14) H(11) 108(4) H(10) C(14) H(11) 125(4) O(3) C(16) H(12) 89(3) O(3) C(16) H(13) 112(3) O(3) C(16) H(14) 105(3) H(12) C(16) H(13) 121(4) H(12) C(16) H(14) 119(4) H(13) C(16) H(14) 108(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cl(1) C(1) 1.740(3) Cl(2) C(5) 1.737(3) O(1) C(13) 1.315(3) O(1) C(14) 1.455(4) O(2) C(13) 1.187(3) O(3) C(15) 1.324(3) O(3) C(16) 1.463(4) O(4) C(15) 1.197(3) C(1) C(2) 1.391(4) C(1) C(9A) 1.382(3) C(2) C(3) 1.371(5) C(3) C(4) 1.388(4) C(4) C(4A) 1.381(3) C(4A) C(9A) 1.397(3) C(4A) C(10) 1.522(3) C(5) C(6) 1.386(4) C(5) C(10A) 1.388(3) C(6) C(7) 1.370(4) C(7) C(8) 1.399(4) C(8) C(8A) 1.382(3) C(8A) C(9) 1.522(3) C(8A) C(10A) 1.392(3) C(9) C(9A) 1.524(3) C(9) C(11) 1.535(3) C(10) C(10A) 1.526(3) C(10) C(12) 1.523(3) C(11) C(12) 1.331(3) C(11) C(13) 1.493(3) C(12) C(15) 1.490(3) C(2) H(1) 0.90(3) C(3) H(2) 0.99(3) C(4) H(3) 1.00(3) C(6) H(4) 0.97(3) C(7) H(5) 0.95(3) C(8) H(6) 1.01(2) C(9) H(7) 0.97(2) C(10) H(8) 0.99(2) C(14) H(9) 0.96(5) C(14) H(10) 0.92(5) C(14) H(11) 0.88(5) C(16) H(12) 1.00(4) C(16) H(13) 0.85(4) C(16) H(14) 1.06(6)