#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008582.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_2008582 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1034 _journal_page_last 1037 _publ_section_title ; Dimorphism of 2,3,5,6-tetraphenylpyrazine ; loop_ _publ_author_name 'Bartnik, Romuald' "Faure, Ren\'e" 'Gebicki, Krzysztof' _chemical_formula_moiety 'C28 H20 N2' _chemical_formula_sum 'C28 H20 N2' _chemical_formula_structural 'C28 H20 N2' _chemical_formula_weight 384.48 _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'C 2/c' 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 _cell_length_a 18.654(3) _cell_length_b 23.509(2) _cell_length_c 9.5760(10) _cell_angle_alpha 90 _cell_angle_beta 92.180(10) _cell_angle_gamma 90 _cell_volume 4196.6(8) _cell_formula_units_Z 8 _cell_measurement_temperature 291 _exptl_crystal_density_diffrn 1.217 _diffrn_ambient_temperature 291 _refine_ls_R_factor_obs .057 _refine_ls_wR_factor_obs .077 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy N110 .0 -.00293(7) .250 .0413(7) Uani 1.000 N140 .0 .11376(7) .250 .0410(8) Uani 1.000 C120 .05322(7) .02554(6) .3171(2) .0396(6) Uani 1.000 C121 .11183(7) -.01022(6) .3789(2) .0427(6) Uani 1.000 C122 .09490(9) -.05742(6) .4572(2) .0523(9) Uani 1.000 C123 .14840(10) -.09072(7) .5192(2) .0660(10) Uani 1.000 C124 .21930(10) -.07865(8) .4986(2) .0710(10) Uani 1.000 C125 .23678(9) -.03317(8) .4156(3) .0777(8) Uani 1.000 C126 .18334(8) .00157(7) .3578(2) .0608(7) Uani 1.000 C130 .04971(7) .08534(6) .32690(10) .0399(6) Uani 1.000 C131 .09644(7) .12136(6) .41970(10) .0410(6) Uani 1.000 C132 .11833(9) .10426(7) .5533(2) .0538(9) Uani 1.000 C133 .15790(10) .14048(8) .6400(2) .0640(10) Uani 1.000 C134 .17590(10) .19414(7) .5958(2) .0614(9) Uani 1.000 C135 .15461(9) .21157(6) .4631(2) .0570(10) Uani 1.000 C136 .11481(8) .17584(6) .3760(2) .0482(7) Uani 1.000 N210 .06030(6) .44339(5) .17140(10) .0437(5) Uani 1.000 C220 .03222(7) .49267(5) .21410(10) .0412(6) Uani 1.000 C221 .07453(7) .54435(6) .1813(2) .0430(6) Uani 1.000 C222 .08605(9) .58767(7) .2780(2) .0554(9) Uani 1.000 C223 .12990(10) .63325(7) .2475(2) .0670(10) Uani 1.000 C224 .16330(10) .63557(7) .1208(2) .0681(9) Uani 1.000 C225 .15210(10) .59289(8) .0245(2) .0632(9) Uani 1.000 C226 .10771(9) .54731(6) .0538(2) .0513(8) Uani 1.000 C260 .02930(7) .39430(6) .2055(2) .0438(6) Uani 1.000 C261 .06021(8) .34212(6) .1438(2) .0471(7) Uani 1.000 C262 .01670(10) .30229(7) .0759(2) .0670(10) Uani 1.000 C263 .04710(10) .25572(8) .0116(2) .0800(10) Uani 1.000 C264 .12030(10) .24825(7) .0171(2) .0760(10) Uani 1.000 C265 .16330(10) .28687(8) .0858(2) .0720(10) Uani 1.000 C266 .13415(9) .33436(7) .1483(2) .0589(8) Uani 1.000 H122 .046 -.067 .468 .0500 Uiso 1.000 H123 .136 -.122 .576 .0500 Uiso 1.000 H124 .256 -.101 .541 .0500 Uiso 1.000 H125 .286 -.026 .398 .0500 Uiso 1.000 H126 .196 .034 .303 .0500 Uiso 1.000 H132 .106 .067 .585 .0500 Uiso 1.000 H133 .173 .128 .731 .0500 Uiso 1.000 H134 .203 .219 .656 .0500 Uiso 1.000 H135 .167 .248 .431 .0500 Uiso 1.000 H136 .100 .188 .285 .0500 Uiso 1.000 H222 .064 .586 .366 .0500 Uiso 1.000 H223 .137 .663 .314 .0500 Uiso 1.000 H224 .194 .667 .101 .0500 Uiso 1.000 H225 .175 .595 -.062 .0500 Uiso 1.000 H226 .100 .518 -.014 .0500 Uiso 1.000 H262 -.034 .307 .074 .0500 Uiso 1.000 H263 .017 .229 -.037 .0500 Uiso 1.000 H264 .141 .216 -.026 .0500 Uiso 1.000 H265 .214 .281 .090 .0500 Uiso 1.000 H266 .165 .361 .195 .0500 Uiso 1.000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N110 .0378(7) .0375(7) .0484(9) .0000 .0009(7) .0000 N140 .0425(8) .0392(7) .0413(9) .0000 .0000(7) .0000 C120 .0377(6) .0377(6) .0434(7) .0029(5) .0021(5) -.0029(5) C121 .0436(6) .0382(6) .0460(8) -.0021(6) -.0020(6) .0019(6) C122 .0635(9) .0409(7) .0532(9) -.0081(6) .0126(7) -.0019(6) C123 .0940(10) .0498(7) .0530(10) -.0251(8) .0048(9) -.0050(7) C124 .0780(10) .0610(9) .0720(10) -.0272(8) -.0252(8) .0095(8) C125 .0445(8) .0650(10) .122(2) -.0036(8) -.0197(9) .0110(10) C126 .0416(7) .0476(8) .0930(10) .0036(6) -.0046(8) -.0067(8) C130 .0389(6) .0391(6) .0418(7) .0003(5) .0026(5) -.0027(5) C131 .0400(6) .0391(6) .0438(7) .0007(5) .0010(5) -.0002(6) C132 .0633(9) .0490(7) .0484(9) .0102(7) -.0062(7) -.0059(7) C133 .0780(10) .0651(9) .0481(9) .0116(9) -.0142(8) -.0020(8) C134 .0643(9) .0573(8) .0620(10) .0130(8) -.0092(8) .0100(8) C135 .0629(9) .0436(7) .0640(10) .0106(7) -.0025(8) .0000(7) C136 .0523(7) .0415(7) .0505(8) .0037(6) -.0018(6) -.0031(6) N210 .0428(5) .0410(5) .0476(6) -.0013(5) .0052(5) -.0012(5) C220 .0414(6) .0400(6) .0423(7) -.0007(5) .0018(6) .0003(5) C221 .0419(6) .0391(6) .0478(8) -.0015(5) .0005(6) .0031(6) C222 .0634(9) .0465(7) .0560(10) -.0063(7) .0026(8) -.0040(7) C223 .0740(10) .0458(8) .0800(10) -.0114(8) -.0084(9) -.0040(8) C224 .0615(9) .0507(8) .0920(10) -.0136(7) -.0015(9) .0187(8) C225 .0605(9) .0623(9) .0670(10) -.0068(8) .0095(8) .0192(8) C226 .0503(8) .0535(8) .0501(9) -.0023(7) .0037(7) .0041(7) C260 .0423(6) .0409(6) .0483(8) -.0009(6) .0046(6) -.0011(6) C261 .0503(7) .0404(6) .0513(8) .0024(6) .0121(6) .0034(6) C262 .0700(10) .0494(8) .0820(10) -.0084(8) .0177(9) -.0134(8) C263 .1050(10) .0486(8) .0900(10) -.0138(9) .0330(10) -.0174(8) C264 .1070(10) .0436(8) .0810(10) .0151(9) .0423(9) .0043(8) C265 .0770(10) .0700(10) .0720(10) .0253(8) .0247(8) .0063(9) C266 .0549(8) .0621(9) .0600(10) .0106(7) .0123(7) .0002(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N110 C120 . . 1.341(2) no N140 C130 . . 1.340(2) no C120 C121 . . 1.484(2) no C120 C130 . . 1.411(2) no C121 C122 . . 1.383(2) no C121 C126 . . 1.385(2) no C122 C123 . . 1.384(3) no C123 C124 . . 1.374(3) no C124 C125 . . 1.379(3) no C125 C126 . . 1.387(3) no C130 C131 . . 1.486(2) no C131 C132 . . 1.388(2) no C131 C136 . . 1.394(2) no C132 C133 . . 1.383(2) no C133 C134 . . 1.376(3) no C134 C135 . . 1.378(3) no C135 C136 . . 1.381(2) no C122 H122 . . .95 no C123 H123 . . .95 no C124 H124 . . .95 no C125 H125 . . .95 no C126 H126 . . .95 no C132 H132 . . .95 no C133 H133 . . .95 no C134 H134 . . .95 no C135 H135 . . .95 no C136 H136 . . .95 no N210 C220 . . 1.342(2) no N210 C260 . . 1.337(2) no C220 C221 . . 1.489(2) no C220 C220 . 2_555 1.408(2) no C221 C222 . . 1.387(2) no C221 C226 . . 1.392(2) no C222 C223 . . 1.386(2) no C223 C224 . . 1.386(3) no C224 C225 . . 1.373(3) no C225 C226 . . 1.389(2) no C260 C261 . . 1.488(2) no C260 C260 . 2_555 1.412(2) no C261 C262 . . 1.385(2) no C261 C266 . . 1.390(2) no C262 C263 . . 1.388(3) no C263 C264 . . 1.375(3) no C264 C265 . . 1.365(3) no C265 C266 . . 1.387(3) no C222 H222 . . .95 no C223 H223 . . .95 no C224 H224 . . .95 no C225 H225 . . .95 no C226 H226 . . .95 no C262 H262 . . .95 no C263 H263 . . .95 no C264 H264 . . .95 no C265 H265 . . .95 no C266 H266 . . .95 no