#------------------------------------------------------------------------------ #$Date: 2022-10-03 15:40:12 +0100 (Mon, 03 Oct 2022) $ #$Revision: 278324 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101346.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_2101346 loop_ _publ_author_name 'Jones, R.' 'Liu, Z.' 'Scheffer, J. R.' 'Trotter, J.' _publ_section_title ; Crystal structures and photochemistry of triphenylphosphine oxide complexes of ethyl hydrogen 9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 888 _journal_page_last 892 _journal_paper_doi 10.1107/S0108768195000899 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C41.5 H35 O5 P' _chemical_formula_weight 644.71 _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 98.81(2) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 8.546(2) _cell_length_b 28.164(5) _cell_length_c 14.368(2) _cell_volume 3417.4(11) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 1.05 _exptl_crystal_density_diffrn 1.253 _exptl_crystal_F_000 1356 _cod_data_source_file cr0486.cif _cod_data_source_block cr0486b _cod_original_cell_volume 3417(2) _cod_database_code 2101346 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 _atom_site_occupancy P(1) .02970(10) .02975(4) .32040(7) 1.0 O(1) .2241(4) .11980(10) .5212(2) 1.0 O(2) .3445(4) .16230(10) .4211(2) 1.0 O(3) .6627(3) .20990(10) .5012(2) 1.0 O(4) .5211(4) .27470(10) .4590(3) 1.0 O(5) .1334(3) .05560(10) .3964(2) 1.0 C(1) .4009(6) .1556(2) .8238(3) 1.0 C(2) .5262(7) .1604(2) .8969(3) 1.0 C(3) .6344(7) .1965(2) .8969(4) 1.0 C(4) .6234(5) .2287(2) .8238(4) 1.0 C(4A) .4984(5) .22460(10) .7504(3) 1.0 C(5) .2393(6) .3213(2) .6732(3) 1.0 C(6) .0818(7) .3308(2) .6806(4) 1.0 C(7) -.0217(7) .2939(2) .6839(4) 1.0 C(8) .0270(5) .2468(2) .6799(3) 1.0 C(8A) .1829(5) .23790(10) .6691(3) 1.0 C(9) .2588(5) .18910(10) .6644(3) 1.0 C(9A) .3892(5) .18770(10) .7498(3) 1.0 C(10) .4578(5) .25780(10) .6658(3) 1.0 C(10A) .2897(5) .27510(10) .6697(3) 1.0 C(11) .3424(4) .19050(10) .5764(3) 1.0 C(12) .4469(4) .22590(10) .5786(3) 1.0 C(13) .3054(5) .15640(10) .4984(3) 1.0 C(14) .5442(5) .2390(2) .5047(2) 1.0 C(15) .7660(7) .2210(3) .4301(4) 1.0 C(16) .8969(7) .1869(2) .4448(5) 1.0 C(17) -.1718(4) .02650(10) .3411(2) 1.0 C(18) -.2586(6) .0679(2) .3372(3) 1.0 C(19) -.4106(6) .0679(2) .3597(4) 1.0 C(20) -.4774(6) .0266(2) .3820(3) 1.0 C(21) -.3945(6) -.0151(2) .3853(4) 1.0 C(22) -.2414(6) -.0157(2) .3640(3) 1.0 C(23) .0986(4) -.02990(10) .3099(3) 1.0 C(24) .1794(6) -.0513(2) .3879(3) 1.0 C(25) .2398(6) -.0963(2) .3864(4) 1.0 C(26) .2192(6) -.1208(2) .3041(4) 1.0 C(27) .1370(10) -.1006(2) .2262(4) 1.0 C(28) .0772(8) -.0553(2) .2276(4) 1.0 C(29) .0237(4) .05930(10) .2089(3) 1.0 C(30) .1360(5) .0939(2) .2008(4) 1.0 C(31) .1334(7) .1178(2) .1159(4) 1.0 C(32) .0192(8) .1075(2) .0409(4) 1.0 C(33) -.0932(7) .0736(2) .0480(4) 1.0 C(34) -.0915(5) .0498(2) .1323(3) 1.0 C(35) .528(6) .006(2) .9450(10) 1.0 C(36) .4030(10) .0333(4) .994(2) 1.0 C(37) .566(3) -.0020(10) .877(2) 1.0 C(38) .478(3) .0328(6) .868(2) 0.5 H(1O) .193(5) .098(2) .466(3) 1.0 H(1) .315(5) .125(2) .822(3) 1.0 H(2) .5372 .1382 .9496 1.0 H(3) .721(6) .198(2) .944(3) 1.0 H(4) .695(5) .2570(10) .823(3) 1.0 H(5) .314(4) .3490(10) .673(2) 1.0 H(6) .042(5) .366(2) .680(3) 1.0 H(7) -.134(5) .304(2) .695(3) 1.0 H(8) -.041(4) .2210(10) .681(3) 1.0 H(9) .185(4) .1610(10) .664(2) 1.0 H(10) .538(4) .2870(10) .668(2) 1.0 H(15A) .810(7) .260(2) .446(4) 1.0 H(15B) .700(6) .211(2) .381(4) 1.0 H(16A) .965(5) .190(2) .400(3) 1.0 H(16B) .967(8) .182(3) .503(5) 1.0 H(16C) .847(7) .145(2) .434(4) 1.0 H(18) -.205(4) .0940(10) .330(2) 1.0 H(19) -.456(5) .0970(10) .355(3) 1.0 H(20) -.580(5) .0260(10) .403(3) 1.0 H(21) -.437(5) -.045(2) .401(3) 1.0 H(22) -.186(4) -.0460(10) .366(3) 1.0 H(24) .193(5) -.0360(10) .441(3) 1.0 H(25) .295(5) -.1110(10) .445(3) 1.0 H(26) .253(5) -.1510(10) .299(3) 1.0 H(27) .111(7) -.117(2) .178(4) 1.0 H(28) .008(7) -.043(2) .174(4) 1.0 H(30) .215(4) .1030(10) .253(2) 1.0 H(31) .214(5) .141(2) .112(3) 1.0 H(32) .024(5) .121(2) -.012(3) 1.0 H(33) -.174(5) .062(2) -.002(3) 1.0 H(34) -.174(5) .0230(10) .130(3) 1.0 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O(5) P(1) C(17) 112.5(2) O(5) P(1) C(23) 110.7(2) O(5) P(1) C(29) 111.1(2) C(17) P(1) C(23) 107.5(2) C(17) P(1) C(29) 105.9(2) C(23) P(1) C(29) 108.9(2) C(14) O(3) C(15) 116.1(4) C(2) C(1) C(9A) 118.4(5) C(1) C(2) C(3) 120.8(5) C(2) C(3) C(4) 121.3(5) C(3) C(4) C(4A) 118.5(5) C(4) C(4A) C(9A) 120.2(4) C(4) C(4A) C(10) 127.4(4) C(9A) C(4A) C(10) 112.3(3) C(6) C(5) C(10A) 119.8(5) C(5) C(6) C(7) 119.6(5) C(6) C(7) C(8) 121.4(5) C(7) C(8) C(8A) 118.3(5) C(8) C(8A) C(9) 126.2(4) C(8) C(8A) C(10A) 120.3(4) C(9) C(8A) C(10A) 113.3(3) C(8A) C(9) C(9A) 104.5(3) C(8A) C(9) C(11) 105.5(3) C(9A) C(9) C(11) 106.7(3) C(1) C(9A) C(4A) 120.7(4) C(1) C(9A) C(9) 126.3(4) C(4A) C(9A) C(9) 112.9(4) C(4A) C(10) C(10A) 105.4(3) C(4A) C(10) C(12) 105.7(3) C(10A) C(10) C(12) 106.1(3) C(5) C(10A) C(8A) 120.3(4) C(5) C(10A) C(10) 127.3(4) C(8A) C(10A) C(10) 112.4(3) C(9) C(11) C(12) 113.0(3) C(9) C(11) C(13) 122.3(3) C(12) C(11) C(13) 124.6(4) C(10) C(12) C(11) 114.4(4) C(10) C(12) C(14) 117.9(3) C(11) C(12) C(14) 127.7(4) O(1) C(13) O(2) 124.4(4) O(1) C(13) C(11) 112.4(4) O(2) C(13) C(11) 123.2(4) O(3) C(14) O(4) 124.5(4) O(3) C(14) C(12) 113.1(4) O(4) C(14) C(12) 122.2(4) O(3) C(15) C(16) 106.5(5) P(1) C(17) C(18) 118.3(3) P(1) C(17) C(22) 122.7(3) C(18) C(17) C(22) 119.0(4) C(17) C(18) C(19) 120.6(5) C(18) C(19) C(20) 119.9(5) C(19) C(20) C(21) 120.6(5) C(20) C(21) C(22) 120.2(5) C(17) C(22) C(21) 119.6(5) P(1) C(23) C(24) 118.4(3) P(1) C(23) C(28) 124.0(3) C(24) C(23) C(28) 117.6(4) C(23) C(24) C(25) 122.7(4) C(24) C(25) C(26) 119.1(5) C(25) C(26) C(27) 119.2(5) C(26) C(27) C(28) 121.7(6) C(23) C(28) C(27) 119.7(5) P(1) C(29) C(30) 118.4(3) P(1) C(29) C(34) 122.5(3) C(30) C(29) C(34) 119.1(4) C(29) C(30) C(31) 119.8(4) C(30) C(31) C(32) 120.1(5) C(31) C(32) C(33) 120.8(5) C(32) C(33) C(34) 119.4(5) C(29) C(34) C(33) 120.8(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance P(1) O(5) 1.487(3) P(1) C(17) 1.794(4) P(1) C(23) 1.795(4) P(1) C(29) 1.799(4) O(1) C(13) 1.313(5) O(2) C(13) 1.219(6) O(3) C(14) 1.309(5) O(3) C(15) 1.482(7) O(4) C(14) 1.200(6) C(1) C(2) 1.387(7) C(1) C(9A) 1.386(6) C(2) C(3) 1.374(9) C(3) C(4) 1.381(8) C(4) C(4A) 1.387(6) C(4A) C(9A) 1.397(6) C(4A) C(10) 1.530(6) C(5) C(6) 1.391(8) C(5) C(10A) 1.374(6) C(6) C(7) 1.369(8) C(7) C(8) 1.395(8) C(8) C(8A) 1.388(6) C(8A) C(9) 1.526(6) C(8A) C(10A) 1.389(6) C(9) C(9A) 1.527(5) C(9) C(11) 1.544(6) C(10) C(10A) 1.526(6) C(10) C(12) 1.533(6) C(11) C(12) 1.338(5) C(11) C(13) 1.473(6) C(12) C(14) 1.491(6) C(15) C(16) 1.465(9) C(17) C(18) 1.378(6) C(17) C(22) 1.390(6) C(18) C(19) 1.386(8) C(19) C(20) 1.355(9) C(20) C(21) 1.370(9) C(21) C(22) 1.388(7) C(23) C(24) 1.364(6) C(23) C(28) 1.369(7) C(24) C(25) 1.370(7) C(25) C(26) 1.357(8) C(26) C(27) 1.351(8) C(27) C(28) 1.377(9) C(29) C(30) 1.385(6) C(29) C(34) 1.386(5) C(30) C(31) 1.390(8) C(31) C(32) 1.370(8) C(32) C(33) 1.369(9) C(33) C(34) 1.383(7)