#------------------------------------------------------------------------------ #$Date: 2017-08-08 11:50:54 +0100 (Tue, 08 Aug 2017) $ #$Revision: 199644 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000175.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_2000175 loop_ _publ_author_name 'Burns, J. H.' 'Sachleben, R. A.' _publ_section_title ; Complexes of lithium and sodium with sym-(dibenzo-14-crown-4)methylphenyl phosphinic acid ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2339 _journal_page_last 2343 _journal_paper_doi 10.1107/S0108270191005802 _journal_volume 47 _journal_year 1991 _chemical_formula_moiety Li(C25H26PO6)C2H5OH _chemical_formula_sum 'C27 H32 Li O7 P' _chemical_formula_weight 505.46 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _cell_angle_alpha 100.930(10) _cell_angle_beta 109.550(10) _cell_angle_gamma 99.100(10) _cell_formula_units_Z 2 _cell_length_a 10.1580(10) _cell_length_b 10.6630(10) _cell_length_c 12.766(2) _cell_volume 1242.2(3) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.149 _exptl_crystal_density_diffrn 1.35 _exptl_crystal_F_000 536 _cod_data_source_file cr0313.cif _cod_data_source_block cr0313a _cod_depositor_comments ; Changing the space group from 'P 1' to '-P 1' after consulting the original publication. Antanas Vaitkus, 2017-08-08 ; _cod_original_cell_volume 1242.2(6) _cod_original_sg_symbol_Hall 'P 1' _cod_original_sg_symbol_H-M 'P 1' _cod_original_formula_sum 'C27 H32 O7 P Li' _cod_database_code 2000175 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 P .56730(10) .40450(10) .24139(9) O1 .3956(3) .1938(3) -.3547(2) O2 .6765(3) .3161(3) -.3178(2) O3 .7493(3) .3403(3) -.1026(2) O4 .4667(3) .2178(3) -.1407(2) O5 .6500(3) .4449(3) .3686(2) O6 .4921(3) .4990(3) .1859(2) O7 .1122(5) .3777(6) .4958(4) C1 .3634(5) .1858(5) -.4757(3) C2 .4685(5) .2984(5) -.4823(3) C3 .6223(5) .2895(5) -.4426(3) C4 .8166(4) .3120(4) -.2627(3) C5 .9152(5) .2975(5) -.3137(3) C6 1.0545(5) .2956(5) -.2473(4) C7 1.0957(4) .3111(5) -.1299(4) C8 .9976(4) .3264(4) -.0778(4) C9 .8580(4) .3266(4) -.1436(3) C10 .7767(4) .3315(4) .0138(3) C11 .6465(4) .3457(4) .0436(3) C12 .5182(4) .2290(4) -.0195(3) C13 .3472(4) .1170(4) -.2091(3) C14 .2679(4) .0350(4) -.1683(3) C15 .1503(5) -.0631(5) -.2486(4) C16 .1151(5) -.0789(5) -.3636(4) C17 .1931(5) .0045(4) -.4051(4) C18 .3083(4) .1037(4) -.3269(3) C19 .6903(4) .3625(4) .1740(3) C20 .4311(4) .2550(4) .2107(3) C21 .2871(5) .2536(5) .1620(4) C22 .1808(5) .1431(6) .1447(5) C23 .2187(5) .0342(5) .1757(4) C24 .3601(5) .0325(4) .2221(4) C25 .4664(4) .1419(4) .2395(3) C26 .086(2) .4000(10) .4110(10) C27 .079(2) .379(2) .317(2) Li .5505(7) .3431(7) -.2197(5) H(1) .267 .194 -.511 H(2) .374 .104 -.513 H(3) .464 .378 -.436 H(4) .439 .302 -.561 H(5) .628 .203 -.476 H(6) .677 .352 -.465 H(7) .888 .289 -.394 H(8) 1.122 .283 -.283 H(9) 1.192 .311 -.085 H(10) 1.026 .336 .003 H(11) .858 .400 .065 H(12) .796 .248 .021 H(13) .618 .420 .021 H(14) .546 .151 -.006 H(15) .443 .241 .008 H(16) .293 .045 -.088 H(17) .093 -.120 -.222 H(18) .037 -.148 -.417 H(19) .168 -.006 -.486 H(20) .709 .281 .188 H(21) .777 .430 .211 H(22) .260 .329 .140 H(23) .082 .143 .111 H(24) .146 -.041 .165 H(25) .386 -.044 .243 H(26) .565 .140 .272 H(27) .800 .558 .453