#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003746.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003746 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1995 _journal_volume 51 _journal_page_first 1636 _journal_page_last 1639 _publ_section_title ; Bis(2,4-di-tert-butylphenyl) Pentaerythritol Diphosphite ; _chemical_formula_moiety 'C33 H50 O6 P2' _chemical_formula_sum 'C33 H50 O6 P2' _chemical_formula_weight 604.7 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,1/2+z' '-x,-y,-z' '-x,y,1/2-z' '1/2+x,1/2+y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2-y,-z' '1/2-x,1/2+y,1/2-z' _symmetry_space_group_name_H-M 'C 2/c' _cell_length_a 78.98(4) _cell_length_b 5.836(3) _cell_length_c 43.68(2) _cell_angle_alpha 90. _cell_angle_beta 96.89(3) _cell_angle_gamma 90. _cell_volume 19987(16) _cell_formula_units_Z 24 _exptl_crystal_density_diffrn 1.206 _exptl_crystal_density_meas ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 33 _cell_measurement_theta_min 4.1 _cell_measurement_theta_max 44.3 _exptl_absorpt_coefficient_mu 1.5 _cell_measurement_temperature 170 _exptl_crystal_description 'flat needle' _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.20 _exptl_crystal_size_rad ? _exptl_crystal_colour 'clear' _chemical_compound_source 'GE speciality chemicals' _diffrn_measurement_device 'Siemens R3m/V' _diffrn_measurement_method 'Wyckoff' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 28386 _reflns_number_total 11299 _reflns_number_observed 9141 _reflns_observed_criterion I>2\s(I) _diffrn_reflns_av_R_equivalents 0.0285 _diffrn_reflns_theta_max 55 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 49 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_limit_l_max 46 _diffrn_standards_number 3 _diffrn_standards_interval_count 50 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 5 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0423 _refine_ls_wR_factor_obs 0.1099 _refine_ls_wR_factor_all 0.1185 _refine_ls_goodness_of_fit_obs 1.185 _refine_ls_number_reflns 11299 _refine_ls_number_parameters 1295 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme ;1/[\s^2^(Fo^2^)+(0.0718P)^2^], where P=(Fo^2^+2F~c~^2^)/3 ; _refine_ls_shift/esd_max -0.004 _refine_diff_density_max 0.303 _refine_diff_density_min -0.340 _refine_ls_extinction_method ;least-squares refinement of \c in (1+0.001\cF~c~^2^\l^3^/sin2\q)^-1/4^ ; _refine_ls_extinction_coef 0.000051(4) _atom_type_scat_source 'IntTabC' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv P(1A) .0234(1) .0041(1) .0689(1) .032(1) O(1A) .0123(1) -.1805(3) .0473(1) .031(1) O(2A) .0359(1) .1007(3) .0451(1) .033(1) O(3A) .0380(1) -.1630(3) .0878(1) .030(1) C(1A) .0329(1) -.2337(5) .0098(1) .024(1) C(2A) .0213(1) -.3479(5) .0309(1) .027(1) C(3A) .0448(1) -.0606(5) .0278(1) .030(1) C(4A) .0355(1) -.2784(5) .1148(1) .027(1) C(5A) .0198(1) -.3734(5) .1186(1) .033(1) C(6A) .0176(1) -.4944(5) .1450(1) .034(1) C(7A) .0310(1) -.5279(5) .1681(1) .025(1) C(8A) .0468(1) -.4313(5) .1635(1) .023(1) C(9A) .0497(1) -.3065(5) .1373(1) .023(1) C(10A) .0674(1) -.2090(5) .1332(1) .026(1) C(11A) .0745(1) -.3296(5) .1060(1) .030(1) C(12A) .0668(1) .0498(5) .1278(1) .034(1) C(13A) .0802(1) -.2523(6) .1622(1) .033(1) C(14A) .0295(1) -.6616(5) .1978(1) .028(1) C(15A) .0419(1) -.8648(5) .2000(1) .038(1) C(16A) .0341(1) -.5043(6) .2257(1) .051(1) C(17A) .0118(1) -.7593(7) .1990(1) .058(1) P(2A) .0238(1) -.4681(1) -.0538(1) .033(1) O(4A) .0133(1) -.2716(3) -.0381(1) .030(1) O(5A) .0353(1) -.5726(3) -.0236(1) .034(1) O(6A) .0395(1) -.3177(3) -.0656(1) .031(1) C(18A) .0226(1) -.1102(5) -.0172(1) .027(1) C(19A) .0444(1) -.4165(5) -.0019(1) .030(1) C(20A) .0384(1) -.2139(5) -.0945(1) .028(1) C(21A) .0241(1) -.0914(5) -.1057(1) .034(1) C(22A) .0233(1) .0201(5) -.1340(1) .033(1) C(23A) .0368(1) .0100(5) -.1514(1) .026(1) C(24A) .0511(1) -.1184(5) -.1394(1) .026(1) C(25A) .0527(1) -.2296(5) -.1110(1) .024(1) C(26A) .0691(1) -.3546(5) -.0979(1) .027(1) C(27A) .0767(1) -.2407(5) -.0676(1) .035(1) C(28A) .0656(1) -.6085(5) -.0921(1) .038(1) C(29A) .0828(1) -.3423(6) -.1201(1) .038(1) C(30A) .0366(1) .1280(5) -.1829(1) .028(1) C(31A) .0529(1) .2678(6) -.1846(1) .039(1) C(32A) .0351(1) -.0568(5) -.2081(1) .038(1) C(33A) .0215(1) .2941(5) -.1893(1) .040(1) P(1B) .1435(1) .1344(2) .2171(1) .040(1) O(1B) .1534(1) .3188(3) .1980(1) .035(1) O(2B) .1320(1) .0051(3) .1890(1) .040(1) O(3B) .1278(1) .2914(3) .2275(1) .035(1) C(1B) .1333(1) .3112(5) .1503(1) .026(1) C(2B) .1435(1) .4592(5) .1749(1) .030(1) C(3B) .1223(1) .1400(5) .1654(1) .035(1) C(4B) .1287(1) .3956(5) .2564(1) .030(1) C(5B) .1429(1) .5175(5) .2679(1) .036(1) C(6B) .1438(1) .6291(5) .2961(1) .033(1) C(7B) .1302(1) .6176(5) .3134(1) .028(1) C(8B) .1159(1) .4902(5) .3011(1) .026(1) C(9B) .1144(1) .3806(5) .2727(1) .025(1) C(10B) .0979(1) .2578(5) .2592(1) .029(1) C(11B) .0906(1) .3784(6) .2291(1) .039(1) C(12B) .1010(1) .0049(5) .2531(1) .040(1) C(13B) .0841(1) .2694(6) .2812(1) .040(1) C(14B) .1302(1) .7341(5) .3449(1) .027(1) C(15B) .1139(1) .8780(5) .3457(1) .036(1) C(16B) .1310(1) .5502(5) .3700(1) .035(1) C(17B) .1454(1) .8974(5) .3520(1) .038(1) P(2B) .1426(1) .5065(1) .0885(1) .037(1) O(4B) .1536(1) .3353(3) .1121(1) .034(1) O(5B) .1298(1) .6174(3) .1108(1) .038(1) O(6B) .1281(1) .3305(3) .0707(1) .033(1) C(18B) .1447(1) .1815(5) .1305(1) .030(1) C(19B) .1211(1) .4667(5) .1300(1) .034(1) C(20B) .1308(1) .2121(5) .0439(1) .028(1) C(21B) .1467(1) .1225(5) .0405(1) .033(1) C(22B) .1494(1) .0042(5) .0141(1) .033(1) C(23B) .1361(1) -.0314(5) -.0095(1) .025(1) C(24B) .1202(1) .0567(5) -.0049(1) .024(1) C(25B) .1168(1) .1783(5) .0212(1) .024(1) C(26B) .0989(1) .2711(5) .0247(1) .027(1) C(27B) .0921(1) .1600(5) .0530(1) .034(1) C(28B) .0991(1) .5321(5) .0284(1) .039(1) C(29B) .0861(1) .2120(5) -.0036(1) .034(1) C(30B) .1387(1) -.1683(5) -.0385(1) .028(1) C(31B) .1257(1) -.1019(8) -.0657(1) .061(1) C(32B) .1372(1) -.4196(6) -.0320(1) .090(2) C(33B) .1560(1) -.1157(9) -.0490(1) .078(1) P(1C) .1900(1) .6195(2) .2327(1) .040(1) O(1C) .1789(1) .7926(4) .2092(1) .037(1) O(2C) .2030(1) .5133(3) .2103(1) .039(1) O(3C) .2042(1) .7963(3) .2509(1) .036(1) C(1C) .1991(1) .8173(5) .1708(1) .027(1) C(2C) .1877(1) .9462(5) .1906(1) .031(1) C(3C) .2117(1) .6669(5) .1914(1) .035(1) C(4C) .2017(1) .8999(5) .2789(1) .030(1) C(5C) .1867(1) 1.0112(5) .2820(1) .036(1) C(6C) .1843(1) 1.1226(5) .3091(1) .035(1) C(7C) .1972(1) 1.1269(5) .3339(1) .026(1) C(8C) .2123(1) 1.0103(4) .3298(1) .024(1) C(9C) .2152(1) .8973(5) .3029(1) .025(1) C(10C) .2325(1) .7802(5) .2996(1) .027(1) C(11C) .2411(1) .8985(5) .2740(1) .037(1) C(12C) .2301(1) .5250(5) .2921(1) .038(1) C(13C) .2448(1) .7997(6) .3294(1) .038(1) C(14C) .1955(1) 1.2473(5) .3644(1) .027(1) C(15C) .2100(1) 1.4217(5) .3719(1) .036(1) C(16C) .1964(1) 1.0682(6) .3903(1) .044(1) C(17C) .1787(1) 1.3784(6) .3637(1) .043(1) P(2C) .1888(1) .9755(1) .1033(1) .036(1) O(4C) .1790(1) .7974(3) .1233(1) .034(1) O(5C) .2001(1) 1.1156(3) .1305(1) .039(1) O(6C) .2048(1) .8145(3) .0944(1) .033(1) C(18C) .1890(1) .6635(5) .1469(1) .030(1) C(19C) .2098(1) .9906(5) .1552(1) .033(1) C(20C) .2043(1) .6891(5) .0672(1) .029(1) C(21C) .1890(1) .5991(5) .0531(1) .035(1) C(22C) .1887(1) .4754(5) .0260(1) .033(1) C(23C) .2035(1) .4386(5) .0124(1) .028(1) C(24C) .2186(1) .5276(5) .0277(1) .026(1) C(25C) .2196(1) .6502(5) .0551(1) .025(1) C(26C) .2368(1) .7373(5) .0713(1) .028(1) C(27C) .2403(1) .6283(5) .1036(1) .035(1) C(28C) .2369(1) 1.0003(5) .0740(1) .042(1) C(29C) .2517(1) .6698(6) .0535(1) .039(1) C(30C) .2032(1) .2981(5) -.0174(1) .030(1) C(31C) .2196(1) .3272(7) -.0325(1) .058(1) C(32C) .2010(1) .0458(5) -.0098(1) .048(1) C(33C) .1885(1) .3757(6) -.0411(1) .043(1) H(2AA) .0131(1) -.4448(5) .0187(1) .026(7) H(2AB) .0282(1) -.4444(5) .0457(1) .021(6) H(3AA) .0532(1) -.1429(5) .0418(1) .030(7) H(3AB) .0510(1) .0230(5) .0134(1) .028(7) H(5AA) .0107(1) -.3555(5) .1033(1) .031(7) H(6AA) .0069(1) -.5543(5) .1473(1) .036(7) H(8AA) .0559(1) -.4519(5) .1788(1) .018(6) H(11A) .0667(1) -.3078(22) .0875(1) .041(8) H(11B) .0757(2) -.4905(6) .1103(2) .042(9) H(11C) .0854(1) -.2656(18) .1032(2) .029(7) H(12A) .0599(2) .0824(5) .1087(2) .034(7) H(12B) .0782(1) .1062(6) .1270(4) .057(9) H(12C) .0620(2) .1233(5) .1445(2) .058(9) H(13A) .0760(1) -.1839(21) .1798(1) .028(7) H(13B) .0910(1) -.1855(22) .1595(2) .049(8) H(13C) .0816(1) -.4142(6) .1655(2) .031(8) H(15A) .0388(3) -.9679(15) .1831(2) .050(9) H(15B) .0414(2) -.9440(18) .2191(2) .040(8) H(15C) .0533(1) -.8097(6) .1991(4) .072(11) H(16A) .0262(2) -.3779(18) .2246(2) .073(12) H(16B) .0455(1) -.4475(26) .2256(2) .081(12) H(16C) .0333(2) -.5889(10) .2443(1) .054(9) H(17A) .0037(1) -.6364(7) .1985(5) .094(14) H(17B) .0116(1) -.8452(31) .2178(2) .057(9) H(17C) .0088(1) -.8581(29) .1817(3) .107(16) H(2BA) .0147(1) -.0047(5) -.0094(1) .029(7) H(2BB) .0303(1) -.0219(5) -.0283(1) .018(6) H(3BA) .0533(1) -.3414(5) -.0118(1) .026(7) H(3BB) .0499(1) -.5030(5) .0155(1) .037(8) H(5BA) .0149(1) -.0835(5) -.0943(1) .033(7) H(6BA) .0136(1) .1027(5) -.1412(1) .023(7) H(8BA) .0601(1) -.1301(5) -.1512(1) .017(6) H(11D) .0801(2) -.0867(10) -.0717(1) .028(8) H(11E) .0864(1) -.3262(15) -.0587(2) .033(7) H(11F) .0683(1) -.2382(24) -.0535(1) .055(9) H(12D) .0584(2) -.6217(5) -.0760(3) .050(9) H(12E) .0762(1) -.6864(7) -.0861(4) .046(8) H(12F) .0600(2) -.6762(8) -.1107(1) .055(9) H(13D) .0855(2) -.1849(6) -.1236(3) .047(10) H(13E) .0786(1) -.4132(25) -.1393(2) .045(8) H(13F) .0929(1) -.4212(24) -.1111(2) .048(8) H(15D) .0525(1) .3364(22) -.2046(1) .031(7) H(15E) .0626(1) .1687(7) -.1810(4) .047(9) H(15F) .0537(1) .3857(18) -.1691(2) .050(9) H(16D) .0351(2) .0145(6) -.2279(1) .038(8) H(16E) .0246(1) -.1402(18) -.2076(2) .046(9) H(16F) .0445(1) -.1602(16) -.2045(2) .046(9) H(17D) .0218(1) .3643(20) -.2091(2) .026(7) H(17E) .0223(1) .4104(15) -.1736(2) .043(9) H(17F) .0110(1) .2116(7) -.1891(3) .047(9) H(2CA) .1512(1) .5582(5) .1652(1) .028(7) H(2CB) .1358(1) .5555(5) .1848(1) .025(7) H(3CA) .1135(1) .2225(5) .1745(1) .033(7) H(3CB) .1168(1) .0384(5) .1498(1) .040(8) H(5CA) .1522(1) .5253(5) .2565(1) .044(8) H(6CA) .1535(1) .7117(5) .3034(1) .039(8) H(8CA) .1068(1) .4786(5) .3127(1) .019(6) H(11G) .0870(2) .5304(11) .2337(1) .037(8) H(11H) .0810(1) .2933(16) .2195(2) .045(8) H911I) .0992(1) .3867(25) .2154(2) .056(9) H(12G) .1085(2) -.0091(5) .2374(3) .040(8) H(12H) .0904(1) -.0688(8) .2462(3) .058(10) H(12I) .1061(2) -.0666(8) .2717(1) .037(8) H(13G) .0816(2) .4267(6) .2852(3) .037(9) H(13H) .0882(1) .1947(25) .3003(25) .056(9) H(13I) .0740(1) .1939(25) .2720(2) .062(10) H(15G) .1139(1) .9458(21) .3657(1) .029(7) H(15H) .1040(1) .7813(7) .3415(3) .041(8) H(15I) .1135(1) .9967(16) .3304(2) .041(8) H(16G) .1304(2) .6218(5) .3897(1) .035(7) H(16H) .1415(1) .4673(18) .3706(2) .038(8) H(16I) .1216(1) .4463(16) .3657(2) .044(9) H(17G) .1449(1) .9679(20) .3717(2) .034(7) H(17H) .1449(1) 1.0136(16) .3363(2) .045(9) H(17I) .1558(1) .8126(7) .3523(3) .050(9) H(2DA) .1530(1) .0926(5) .1438(1) .037(7) H(2DB) .1379(1) .0759(5) .1171(1) .031(7) H(3DA) .1130(1) .3726(5) .1170(1) .044(8) H(3DB) .1146(1) .5583(5) .1431(1) .029(7) H(5DA) .1557(1) .1423(5) .0562(1) .026(7) H(6DA) .1602(1) -.0527(5) .0121(1) .039(8) H(8DA) .1111(1) .0323(5) -.0202(1) .027(7) H(11J) .0914(2) -.0029(6) .0501(2) .051(10) H(11K) .0810(1) .2205(19) .0552(2) .025(7) H(11L) .0998(1) .1935(22) .0712(1) .037(8) H(12J) .1035(2) .6006(5) .0110(2) .039(8) H(12K) .1062(2) .5729(5) .0469(2) .052(9) H(12L) .0877(1) .5864(6) .0295(4) .066(10) H(13J) .0900(1) .2760(22) -.0217(1) .035(7) H(13K) .0751(1) .0746(22) -.0010(2) .031(7) H(13L) .0852(1) .0486(5) -.0057(2) .037(9) H(15J) .1257(2) .0613(8) -.0684(3) .147(23) H(15K) .1145(1) -.1505(35) -.0618(2) .120(17) H(15L) .1285(2) -.1749(32) -.0841(1) .051(9) H(16J) .1397(3) -.5060(7) -.0496(2) .091(13) H(16K) .1258(1) -.4533(9) -.0277(5) .097(16) H(16L) .1452(2) -.4601(10) -.0145(4) .108(17) H(17J) .1569(1) .0459(11) -.0525(6) .221(33) H(17K) .1571(1) -.1973(34) -.0677(3) .058(9) H(17L) .1649(1) -.1626(40) -.0333(3) .121(17) H(2EA) .1945(1) 1.0525(5) .2039(1) .035(7) H(2EB) .1793(1) 1.0344(5) .1773(1) .034(7) H(3EA) .2185(1) .5779(5) .1786(1) .037(7) H(3EB) .2194(1) .7642(5) .2047(1) .036(7) H(5EA) .1780(1) 1.0116(5) .2656(1) .033(7) H(6EA) .1740(1) 1.1952(5) .3109(1) .045(8) H(8EA) .2210(1) 1.0086(4) .3462(1) .019(6) H(11M) .2432(2) 1.0565(8) .2793(2) .033(8) H(11N) .2337(1) .8893(24) .2549(1) .050(9) H(110) .2517(1) .8237(17) .2717(2) .039(8) H(12M) .2410(1) .4542(8) .2917(4) .058(10) H(12N) .2234(2) .5079(5) .2724(2) .059(10) H(120) .2243(2) .4530(8) .3076(2) .049(9) H(13M) .2472(2) .9583(6) .3339(2) .034(9) H(13N) .2552(1) .7213(22) .3269(1) .034(7) H(130) .2397(1) .7318(23) .3461(1) .042(8) H(15M) .2093(1) 1.4869(20) .3919(2) .037(8) H(15N) .2089(1) 1.5411(15) .3566(2) .044(9) H(150) .2208(1) 1.3462(7) .3717(4) .059(9) H(16M) .1956(2) 1.1434(6) .4096(1) .045(8) H(16N) .2070(1) .9868(20) .3913(3) .061(10) H(160) .1871(1) .9622(18) .3861(2) .060(10) H(17M) .1783(1) 1.4533(25) .3831(2) .040(8) H(17N) .1693(1) 1.2734(7) .3599(4) .073(11) H(170) .1780(1) 1.4909(21) .3475(3) .059(11) H(2FA) .1967(1) .5653(5) .1374(1) .030(7) H(2FB) .1814(1) .5664(5) .1572(1) .039(8) H(3FA) .2149(1) 1.0985(5) .1706(1) .043(8) H(3FB) .2191(1) .9105(5) .1470(1) .032(7) H(5FA) .1790(1) .6220(5) .0620(1) .036(7) H(6FA) .1784(1) .4159(5) .0168(1) .035(7) H(8FA) .2286(1) .5031(5) .0190(1) .045(8) H(11P) .2414(2) .4654(6) .1015(1) .053(10) H(11Q) .2310(1) .6615(24) .1151(1) .057(9) H(11R) .2506(1) .6900(21) .1141(2) .042(8) H(12P) .2350(2) 1.0665(5) .0537(1) .050(9) H(12Q) .2478(1) 1.0502(6) .0840(3) .059(9) H(12R) .2281(1) 1.0481(6) .0859(3) .046(9) H(13P) .2521(1) .5061(6) .0516(6) .028(8) H(13Q) .2622(1) .7240(24) .0643(2) .051(9) H(13R) .2500(1) .7372(22) .0333(2) .045(8) H(15P) .2183(1) .2507(32) -.0521(2) .056(9) H(15Q) .2290(1) .2619(33) -.0194(2) .075(12) H(15R) .2216(2) .4873(8) -.0354(4) .139(21) H(16P) .2003(2) -.0430(7) -.0284(1) .064(10) H(16Q) .1906(1) .0263(7) -.0005(4) .066(11) H(16R) .2105(1) -.0047(10) .0043(3) .079(11) H(17P) .1887(1) .2904(23) -.0598(2) .042(8) H(17Q) .1897(1) .5361(9) -.0452(3) .084(14) H(17R) .1778(1) .3494(29) -.0331(2) .067(10)