#------------------------------------------------------------------------------ #$Date: 2023-12-14 12:07:12 +0000 (Thu, 14 Dec 2023) $ #$Revision: 288305 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000430.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_2000430 loop_ _publ_author_name 'Llamas-Saiz, A. L.' 'Foces-Foces, C.' 'Elguero, J.' 'Molina, P.' 'Alajar\'in, M.' 'Vidal, A.' _publ_section_title ; Effect of the protonation and of the ortho substitution on the structure of aryliminophosphoranes ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1940 _journal_page_last 1945 _journal_paper_doi 10.1107/S0108270192001811 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C24 H21 N2 P' _chemical_formula_weight 368.42 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90 _cell_angle_beta 101.437(3) _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 30.4088(15) _cell_length_b 11.5561(3) _cell_length_c 22.9996(10) _cell_volume 7921.7(6) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 1.2805 _exptl_crystal_density_diffrn 1.236 _exptl_crystal_F_000 3104 _cod_data_source_file al0527.cif _cod_data_source_block al0527b _cod_original_sg_symbol_H-M 'I 2/a' _cod_original_formula_sum 'C24 H21 N2 P1' _cod_database_code 2000430 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) .49882(6) -.08164(16) .37900(8) .0436(5) C(2) .51553(6) .03087(17) .39341(9) .0506(6) C(3) .54648(8) .0785(2) .36347(12) .0645(8) C(4) .56103(8) .0174(2) .31902(12) .0685(9) C(5) .54550(8) -.0923(2) .30480(10) .0624(8) C(6) .51477(7) -.14169(18) .33470(9) .0518(6) N(11) .46838(5) -.12387(14) .41199(7) .0495(5) P(12) .43333(2) -.22345(4) .39304(2) .03950(10) C(13) .39990(6) -.22678(17) .45003(8) .0462(6) C(14) .38831(8) -.12275(19) .47360(10) .0587(7) C(15) .36231(8) -.1228(2) .51677(11) .0666(8) C(16) .34829(8) -.2257(2) .53715(10) .0651(8) C(17) .36005(8) -.3289(2) .51469(11) .0658(8) C(18) .38552(7) -.33013(18) .47081(10) .0556(7) C(19) .39595(6) -.20152(15) .32212(8) .0447(5) C(20) .35606(7) -.14030(19) .31898(10) .0557(7) C(21) .32931(8) -.1141(2) .26401(12) .0689(8) C(22) .34217(8) -.1466(2) .21279(11) .0697(8) C(23) .38155(9) -.2056(2) .21521(10) .0677(8) C(24) .40809(7) -.23414(19) .26938(9) .0546(6) C(25) .45645(7) -.36710(17) .39082(9) .0495(6) C(26) .43360(10) -.45784(19) .35824(11) .0700(9) C(27) .45393(15) -.5661(2) .36011(15) .1057(16) C(28) .49616(19) -.5832(4) .3945(2) .132(2) C(29) .51821(13) -.4942(4) .4265(2) .1196(18) C(30) .49900(8) -.3852(3) .42525(13) .0771(10) N(31) .49842(7) .09373(17) .43600(9) .0670(7) C(1B) .25683(6) .04717(16) .12981(8) .0440(6) C(2B) .23887(6) -.06427(17) .11558(8) .0470(6) C(3B) .21065(7) -.1143(2) .14872(10) .0604(7) C(4B) .19981(8) -.0583(2) .19679(11) .0672(8) C(5B) .21680(9) .0509(2) .21136(11) .0683(9) C(6B) .24465(8) .10343(19) .17786(10) .0580(7) N(11B) .28469(5) .09041(14) .09352(7) .0476(5) P(12B) .319340(10) .19226(4) .10898(2) .03770(10) C(13B) .34852(6) .20659(16) .04845(8) .0434(5) C(14B) .33436(7) .14590(19) -.00417(9) .0526(6) C(15B) .35669(8) .1605(2) -.05056(9) .0648(8) C(16B) .39258(8) .2354(2) -.04510(10) .0646(8) C(17B) .40655(7) .2978(2) .00697(10) .0599(7) C(18B) .38462(7) .28315(18) .05359(9) .0516(6) C(19B) .36161(6) .17148(16) .17540(8) .0476(6) C(20B) .40038(8) .1099(2) .17302(12) .0667(8) C(21B) .43027(9) .0829(3) .22572(19) .0960(13) C(22B) .42119(13) .1149(3) .27943(16) .1054(14) C(23B) .38328(13) .1732(3) .28171(12) .0954(13) C(24B) .35324(9) .2030(2) .23026(9) .0664(8) C(25B) .29494(7) .33371(17) .11471(8) .0481(6) C(26B) .31928(9) .42827(19) .14101(10) .0612(8) C(27B) .29844(15) .5353(2) .14051(16) .0880(14) C(28B) .25422(17) .5480(3) .1143(2) .1148(19) C(29B) .23012(15) .4555(4) .0895(2) .1215(19) C(30B) .25008(9) .3474(3) .08899(15) .0828(11) N(31B) .25234(8) -.12332(19) .06952(9) .0672(7) H(3) .5570(9) .158(3) .3743(12) .054(8) H(4) .5825(9) .052(3) .2979(12) .053(8) H(5) .5570(9) -.135(2) .2754(12) .048(7) H(6) .5048(9) -.218(2) .3259(12) .045(7) H(14) .3988(8) -.049(2) .4596(11) .038(6) H(15) .3541(10) -.046(3) .5322(13) .060(8) H(16) .3306(9) -.227(2) .5681(12) .045(7) H(17) .3503(10) -.402(3) .5289(13) .057(8) H(18) .3924(8) -.404(2) .4555(10) .034(6) H(20) .3480(8) -.116(2) .3558(10) .033(6) H(21) .3025(11) -.076(3) .2653(14) .072(10) H(22) .3223(11) -.124(3) .1762(14) .073(10) H(23) .3915(10) -.229(3) .1789(14) .063(9) H(24) .4358(8) -.274(2) .2724(11) .042(7) H(26) .4027(10) -.448(3) .3356(14) .063(9) H(27) .4354(14) -.623(4) .3361(18) .102(14) H(28) .5110(17) -.665(5) .398(2) .139(18) H(29) .5471(16) -.497(4) .450(2) .121(16) H(30) .5144(13) -.318(3) .4471(17) .090(12) H(311) .4823(10) .042(3) .4586(14) .065(9) H(312) .5194(13) .144(3) .4582(16) .091(12) H(3B) .1993(10) -.193(3) .1362(13) .054(8) H(4B) .1793(9) -.095(2) .2213(12) .051(7) H(5B) .2118(10) .092(3) .2483(13) .060(8) H(6B) .2557(9) .179(2) .1876(12) .046(7) H(14B) .3080(8) .093(2) -.0084(10) .031(6) H(15B) .3465(9) .118(2) -.0861(12) .046(7) H(16B) .4086(9) .246(2) -.0746(11) .045(7) H(17B) .4314(8) .351(2) .0115(11) .039(6) H(18B) .3956(9) .328(2) .0914(12) .049(7) H(20B) .4055(9) .085(3) .1329(12) .050(17) H(21B) .4549(13) .042(4) .2175(17) .097(13) H(22B) .4436(14) .094(4) .3154(18) .105(13) H(23B) .3749(13) .196(3) .3203(17) .091(12) H(24B) .3240(10) .247(3) .2321(13) .061(8) H(26B) .3519(9) .417(2) .1608(11) .038(7) H(27B) .3155(12) .592(3) .1588(16) .072(11) H(28B) .2396(16) .623(4) .115(2) .114(15) H(29B) .1974(18) .461(5) .070(2) .128(17) H(30B) .2338(12) .279(3) .0717(16) .079(11) H(311B) .2666(10) -.078(3) .0463(13) .053(8) H(312B) .2342(12) -.181(3) .0505(15) .071(10) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(6) C(1) N(11) 125.9(2) C(2) C(1) N(11) 116.2(2) C(2) C(1) C(6) 117.9(2) C(1) C(2) C(3) 119.9(2) C(2) C(3) C(4) 120.8(2) C(3) C(4) C(5) 120.2(2) C(4) C(5) C(6) 119.8(2) C(1) C(6) C(5) 121.5(2) C(1) N(11) P(12) 126.30(10) N(11) P(12) C(25) 115.70(10) N(11) P(12) C(19) 114.70(10) N(11) P(12) C(13) 105.20(10) C(1) C(2) N(31) 118.4(2) C(3) C(2) N(31) 121.7(2) C(6B) C(1B) N(11B) 126.6(2) C(2B) C(1B) N(11B) 116.2(2) C(2B) C(1B) C(6B) 117.3(2) C(1B) C(2B) C(2B) 120.5(2) C(2B) C(3B) C(4B) 121.3(2) C(3B) C(4B) C(5B) 119.2(2) C(4B) C(5B) C(6B) 120.3(2) C(1B) C(6B) C(5B) 121.4(2) C(1B) N(11B) P(12B) 126.30(10) N(11B) P(12B) C(25B) 115.20(10) N(11B) P(12B) C(19B) 115.10(10) N(11B) P(12B) C(13B) 107.70(10) C(1B) C(2B) N(31B) 117.8(2) C(3B) C(2B) N(31B) 121.6(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(1) C(2) 1.411(3) C(1) C(6) 1.397(3) C(1) N(11) 1.396(3) C(2) C(3) 1.386(3) C(3) C(4) 1.386(4) C(4) C(5) 1.369(4) C(5) C(6) 1.388(4) N(11) P(12) 1.570(2) P(12) C(13) 1.812(2) P(12) C(19) 1.812(2) P(12) C(25) 1.808(2) C(2) N(31) 1.400(3) C(1B) C(2B) 1.412(3) C(1B) C(6B) 1.394(3) C(1B) N(11B) 1.394(3) C(2B) C(3B) 1.383(3) C(3B) C(4B) 1.377(4) C(4B) C(5B) 1.378(4) C(5B) C(6B) 1.392(4) N(11B) P(12B) 1.573(2) P(12B) C(13B) 1.801(2) P(12B) C(19B) 1.807(2) P(12B) C(25B) 1.811(2) C(2B) N(31B) 1.388(3) loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 'Vaitkus, Antanas' 2023-12-14T14:06:05+02:00 ; Corrected the x coordinate of atom site 'H(18B)' by changing it from '3956(9)' to '.3956(9)'. Corrected the z coordinate of atom site 'H(3)' by changing it from '3743(12)' to '.3743(12)'. ;