#------------------------------------------------------------------------------ #$Date: 2026-09-20 17:47:47 +0100 (Sun, 20 Sep 2026) $ #$Revision: 306893 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/01/3500174.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_3500174 loop_ _publ_author_name 'Armel Le Bail' _publ_section_acknowledgements ' ?' _publ_section_comment ; Powder diffraction pattern sent to me in 2007 by Nadjet Benchiheub for indexing and structure solution. Unsolved, then re-examined and finally solved in 2026. Inexing using McMaille, structure solution in Direct Space using ESPOIR locating the full molecule in the cell. ; _publ_section_exptl_prep ; Sample probably from Aldrich ; _publ_section_exptl_refinement ; Rietveld method using FULLPROF ; _publ_section_figure_captions ' ?' _publ_section_references ' ?' _publ_section_title ; 2,6-dicyantoluene C9H6N2 ; _journal_name_full 'Personal communication to COD' _journal_year 2026 _chemical_formula_sum 'C9 H6 N2' _chemical_formula_weight 142.16 _chemical_name_systematic ; 2,6-dicyanotoluene ; _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.313(6) _cell_angle_beta 117.341(8) _cell_angle_gamma 87.916(7) _cell_formula_units_Z 2 _cell_length_a 7.6805(10) _cell_length_b 9.0273(9) _cell_length_c 6.3650(7) _cell_measurement_temperature 295 _cell_special_details ' ?' _cell_volume 390.12(8) _computing_structure_refinement FULLPROF _computing_structure_solution 'McMaille, ESPOIR' _diffrn_ambient_temperature 295 _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 0.594 _exptl_crystal_density_diffrn 1.210 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 148 _exptl_special_details ' ?' _pd_calibration_special_details ' ?' _pd_instr_location ; Algeria ; _pd_meas_2theta_range_inc 0.020000 _pd_meas_2theta_range_max 108.78000 _pd_meas_2theta_range_min 4.00000 _pd_meas_number_of_points 5240 _pd_meas_special_details ' ?' _pd_proc_2theta_range_inc 0.020000 _pd_proc_2theta_range_max 108.6884 _pd_proc_2theta_range_min 3.9084 _pd_proc_ls_pref_orient_corr ' ?' _pd_proc_ls_prof_R_factor 5.9257 _pd_proc_ls_prof_wR_expected 2.2345 _pd_proc_ls_prof_wR_factor 8.0344 _pd_proc_ls_special_details ' ?' _pd_proc_wavelength 1.540560 _pd_spec_mounting ' ?' _refine_ls_number_parameters 82 _refine_ls_number_reflns 2506 _refine_ls_number_restraints 40 _refine_ls_R_I_factor 4.4383 _refine_special_details ' ?' _iucr_refine_instructions_details ; Fullprof .pcr file, followed by the .dat file COMM dicyantoluene C9H6N2 ! Current global Chi2 (Bragg contrib.) = 13.63 ! Files => DAT-file: dicyantoluene.dat, PCR-file: dicyantoluene !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 1 17 2 0 1 1 1 0 1 0 0 0 0 0 0 0 0 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 0 2 0 4 0 0 -3 0 -1 1 0 2 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 1.540560 1.544330 0.50000 50.000 10.000 0.7995 0.0000 90.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 20 0.01 0.20 0.20 0.20 0.50 4.0000 0.020000 108.7800 0.000 30.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 4.1964 66.9659 31.00 6.9866 117.9311 41.00 10.1116 188.9016 51.00 14.1295 222.6463 61.00 21.0491 612.0811 71.00 24.6205 888.1149 81.00 28.7500 1241.7548 91.00 34.7768 944.9257 101.00 38.5714 1129.8676 111.00 40.9152 1214.3535 121.00 46.6071 1195.5127 131.00 51.4062 1351.0347 141.00 54.7545 1360.1873 151.00 58.5491 1060.3937 161.00 65.2455 995.3201 171.00 73.1696 985.3376 181.00 78.7500 946.6994 191.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 4.00 80.00 180.00 ! ! 82 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 0.09157 711.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 4.4383 !------------------------------------------------------------------------------- C9H6N2 ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 17 40 0 1.0 1.0 0.0 0 0 0 0 0 284.320 0 5 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains 0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0 0 0 0 ! ! Max_dst(dist) (angles) Bond-Valence Calc. 3.5000 3.0000 1 ! P -1 <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes N1 N 0.76611 0.54625 -0.04515 1.40395 1.00000 0 0 0 0 201.00 211.00 221.00 21.00 0.00 N2 N 0.72724 0.94069 0.82253 1.40395 1.00000 0 0 0 0 231.00 241.00 251.00 21.00 0.00 C1 C 0.82783 0.74633 0.42998 1.40395 1.00000 0 0 0 0 261.00 271.00 281.00 21.00 0.00 C2 C 0.93194 0.68521 0.32003 1.40395 1.00000 0 0 0 0 291.00 301.00 311.00 21.00 0.00 C3 C 0.92785 0.81941 0.63438 1.40395 1.00000 0 0 0 0 321.00 331.00 341.00 21.00 0.00 C4 C 0.61087 0.72997 0.33084 1.40395 1.00000 0 0 0 0 351.00 361.00 371.00 21.00 0.00 C5 C 1.13499 0.69791 0.41476 1.40395 1.00000 0 0 0 0 381.00 391.00 401.00 21.00 0.00 C6 C 1.13025 0.83191 0.72947 1.40395 1.00000 0 0 0 0 411.00 421.00 431.00 21.00 0.00 C7 C 1.23430 0.77070 0.62008 1.40395 1.00000 0 0 0 0 441.00 451.00 461.00 21.00 0.00 C8 C 0.83243 0.60651 0.11436 1.40395 1.00000 0 0 0 0 471.00 481.00 491.00 21.00 0.00 C9 C 0.82374 0.88732 0.74501 1.40395 1.00000 0 0 0 0 501.00 511.00 521.00 21.00 0.00 H1 H 0.51733 0.82473 0.33222 2.40395 1.00000 0 0 0 0 531.00 541.00 551.00 21.00 0.00 H2 H 0.56794 0.72569 0.14058 2.40395 1.00000 0 0 0 0 561.00 571.00 581.00 21.00 0.00 H3 H 0.56267 0.62894 0.38878 2.40395 1.00000 0 0 0 0 591.00 601.00 611.00 21.00 0.00 H4 H 1.21170 0.67117 0.31295 2.40395 1.00000 0 0 0 0 621.00 631.00 641.00 21.00 0.00 H5 H 1.21394 0.87003 0.90582 2.40395 1.00000 0 0 0 0 651.00 661.00 671.00 21.00 0.00 H6 H 1.39002 0.78540 0.68879 2.40395 1.00000 0 0 0 0 681.00 691.00 701.00 21.00 0.00 !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.4977980E-01 0.37046 0.00000 0.00000 0.00000 0.00000 0 11.00000 721.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.300000 0.477435 -0.009654 0.000000 0.000000 0.000000 0.000000 0 0.00 741.00 731.00 0.00 0.00 0.00 0.00 ! a b c alpha beta gamma # Cell Info 7.680455 9.027287 6.365025 86.313377 117.340576 87.915741 751.00000 761.00000 771.00000 781.00000 791.00000 801.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.04038 0.04538 0.00000 0.00000 0.00 0.00 811.00 821.00 0.00 0.00 ! Soft distance constraints: N1 C2 1 0.00000 0.00000 0.00000 2.51570 0.00500 N1 C8 1 0.00000 0.00000 0.00000 1.08720 0.00500 N2 C3 1 0.00000 0.00000 0.00000 2.60290 0.00500 N2 C9 1 0.00000 0.00000 0.00000 1.17140 0.00500 C1 C2 1 0.00000 0.00000 0.00000 1.39490 0.00500 C1 C3 1 0.00000 0.00000 0.00000 1.39490 0.00500 C1 C4 1 0.00000 0.00000 0.00000 1.49950 0.00500 C1 C5 1 0.00000 0.00000 0.00000 2.41600 0.00500 C1 C6 1 0.00000 0.00000 0.00000 2.41590 0.00500 C1 C8 1 0.00000 0.00000 0.00000 2.46290 0.00500 C1 C9 1 0.00000 0.00000 0.00000 2.46310 0.00500 C2 C3 1 0.00000 0.00000 0.00000 2.41600 0.00500 C2 C4 1 0.00000 0.00000 0.00000 2.50740 0.00500 C2 C5 1 0.00000 0.00000 0.00000 1.39480 0.00500 C2 C7 1 0.00000 0.00000 0.00000 2.41580 0.00500 C2 C8 1 0.00000 0.00000 0.00000 1.43150 0.00500 C3 C4 1 0.00000 0.00000 0.00000 2.50700 0.00500 C3 C6 1 0.00000 0.00000 0.00000 1.39480 0.00500 C3 C7 1 0.00000 0.00000 0.00000 2.41600 0.00500 C3 C9 1 0.00000 0.00000 0.00000 1.43160 0.00500 C4 H1 1 0.00000 0.00000 0.00000 1.09470 0.00500 C4 H2 1 0.00000 0.00000 0.00000 1.09470 0.00500 C4 H3 1 0.00000 0.00000 0.00000 1.09510 0.00500 C5 C6 1 0.00000 0.00000 0.00000 2.41600 0.00500 C5 C7 1 0.00000 0.00000 0.00000 1.39480 0.00500 C5 C8 1 0.00000 0.00000 0.00000 2.43230 0.00500 C5 H4 1 0.00000 0.00000 0.00000 1.08750 0.00500 C6 C7 1 0.00000 0.00000 0.00000 1.39480 0.00500 C6 C9 1 0.00000 0.00000 0.00000 2.43230 0.00500 C6 H5 1 0.00000 0.00000 0.00000 1.08770 0.00500 C7 H6 1 0.00000 0.00000 0.00000 1.08620 0.00500 H1 H2 1 0.00000 0.00000 0.00000 1.73290 0.00500 H1 H3 1 0.00000 0.00000 0.00000 1.77870 0.00500 H2 H3 1 0.00000 0.00000 0.00000 1.77850 0.00500 C7 H4 1 0.00000 0.00000 0.00000 2.14510 0.00500 C2 H4 1 0.00000 0.00000 0.00000 2.16540 0.00500 C5 H6 1 0.00000 0.00000 0.00000 2.15410 0.00500 C6 H6 1 0.00000 0.00000 0.00000 2.15420 0.00500 C3 H5 1 0.00000 0.00000 0.00000 2.16550 0.00500 C7 H5 1 0.00000 0.00000 0.00000 2.14510 0.00500 ! 2Th1/TOF1 2Th2/TOF2 Pattern to plot 4.000 80.000 1 Data ! WAVE (A): 1.54060 1.54439 0.50000 ! ! 4.000000 0.020000 108.78000 '2-6dicyantoluene' 64 64 66 58 63 63 64 75 75 76 63 62 65 56 74 46 72 72 71 70 60 74 72 77 81 60 80 67 71 77 80 84 70 90 68 74 72 79 73 81 84 82 88 86 83 86 90 74 81 71 93 81 95 95 85 81 82 99 82 96 99 79 85 92 86 87 88 81 91 72 91 87 84 89 96 103 110 90 86 79 96 80 64 112 76 95 101 107 78 90 118 89 104 92 99 92 92 81 104 101 107 116 92 100 113 88 88 106 110 83 97 95 109 106 96 112 101 101 100 122 114 121 107 99 94 117 99 99 113 97 121 131 138 111 120 105 103 118 114 109 120 112 106 121 124 115 135 119 111 103 116 131 150 124 117 103 106 136 111 126 116 112 140 123 121 130 112 134 122 126 138 114 108 144 135 99 121 111 129 136 111 128 136 130 101 135 137 145 139 147 129 144 143 137 137 129 148 129 130 144 131 143 151 154 137 156 154 133 136 135 142 176 153 159 172 158 142 136 153 146 148 121 153 140 147 142 164 156 134 157 181 156 157 153 161 170 158 160 193 198 188 184 164 188 166 179 168 171 168 158 154 140 142 152 143 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1537 1568 1563 1497 1526 1441 1467 1448 1425 1441 1432 1417 1408 1431 1486 1478 1425 1418 1450 1379 1394 1493 1506 1401 1512 1539 1480 1425 1452 1519 1555 1502 1571 1561 1568 1604 1634 1638 1681 1600 1657 1618 1749 1690 1734 1754 1793 1838 1776 1862 1893 1819 1857 1944 1891 1802 1798 1789 1737 1790 1737 1709 1695 1794 1800 1817 1752 1881 1914 1865 1955 1992 2057 2061 2028 2221 2099 2249 2254 2261 2167 2307 2230 2300 2262 2300 2310 2207 2152 2310 2192 2089 2147 2159 2133 2048 2112 2160 2162 2128 2156 2079 2137 2002 1918 2007 1975 1880 1887 1841 1878 1826 1806 1789 1834 1767 1765 1688 1713 1670 1712 1675 1682 1670 1603 1626 1601 1510 1606 1553 1603 1533 1574 1606 1538 1555 1666 1683 1639 1692 1645 1799 1725 1774 1793 1905 1970 2049 1975 1963 2073 2041 2148 2128 2153 2147 2177 2219 2226 2234 2291 2263 2427 2283 2440 2298 2329 2439 2429 2388 2420 2402 2309 2385 2292 2219 2163 2140 2200 2197 2200 2168 2081 2094 2109 2163 2058 2112 2125 2116 2089 2114 2055 2105 2005 1924 1907 1932 1993 1920 1902 1843 1945 1885 2023 1862 1944 1995 2033 1959 1954 2144 2011 2148 2047 2197 2181 2260 2309 2507 2537 2662 2527 2642 2672 2860 2903 3113 2946 3027 3074 3215 3187 3395 3373 3477 3666 3750 3779 4023 4117 4206 4271 4278 4279 4333 4382 4360 4211 4115 3902 3646 3512 3343 3121 2949 2896 2650 2584 2517 2334 2230 2140 2082 1997 1913 1865 1871 1858 1860 1796 1820 1785 1855 1769 1722 1774 1725 1767 1745 1771 1764 1750 1696 1709 1653 1730 1647 1750 1852 1745 1717 1708 1772 1745 1661 1776 1729 1739 1698 1681 1678 1699 1618 1650 1603 1693 1638 1654 1727 1738 1699 1663 1763 1689 1740 1725 1691 1781 1730 1719 1722 1778 1662 1651 1726 1668 1627 1695 1632 1626 1616 1621 1641 1620 1649 1662 1663 1720 1697 1673 1711 1687 1715 1720 1781 1736 1651 1821 1689 1685 1656 1748 1697 1762 1704 1708 1807 1709 1822 1695 1789 1751 1776 1768 1717 1743 1875 1716 1763 1737 1734 1831 1800 1847 1832 1802 1883 1848 1889 1989 1926 1932 1948 2032 2055 2069 2163 2126 2168 2251 2240 2346 2354 2396 2381 2345 2364 2330 2441 2501 2443 2352 2469 2324 2337 2244 2189 2191 2165 2075 2020 1977 1912 1834 1716 1754 1701 1635 1644 1560 1507 1520 1506 1551 1498 1479 1499 1443 1388 1455 1461 1518 1423 1487 1473 1472 1472 1527 1505 1535 1481 1530 1490 1533 1507 1577 1531 1555 1496 1570 1528 1549 1534 1583 1544 1544 1575 1696 1612 1666 1581 1639 1711 1684 1630 1678 1709 1686 1780 1641 1760 1740 1763 1719 1750 1752 1766 1863 1819 1800 1807 1866 1845 1819 1876 1893 1825 1777 1825 1762 1792 1716 1811 1827 1714 1719 1734 1686 1673 1673 1658 1665 1664 1592 1652 1627 1625 1524 1578 1555 1508 1541 1543 1501 1478 1432 1474 1505 1548 1471 1507 1409 1478 1388 1449 1436 1437 1430 1402 1424 1356 1421 1416 1328 1375 1306 1339 1436 1306 1285 1311 1367 1242 1296 1354 1224 1307 1253 1236 1254 1288 1170 1264 1259 1210 1353 1202 1291 1233 1271 1218 1243 1240 1208 1203 1220 1211 1288 1302 1243 1306 1265 1297 1328 1336 1253 1224 1310 1261 1298 1328 1326 1310 1228 1335 1386 1299 1290 1287 1317 1331 1346 1245 1330 1228 1224 1223 1293 1223 1233 1231 1250 1257 1228 1224 1208 1223 1215 1208 1258 1178 1197 1223 1241 1219 1267 1190 1296 1201 1272 1276 1210 1225 1228 1297 1285 1295 1332 1297 1371 1226 1354 1342 1295 1288 1299 1302 1291 1376 1421 1338 1322 1260 1424 1333 1347 1337 1304 1331 1250 1345 1322 1341 1373 1305 1358 1304 1358 1325 1357 1261 1298 1298 1306 1277 1270 1263 1239 1268 1253 1289 1259 1222 1260 1270 1234 1276 1253 1216 1286 1269 1302 1284 1251 1371 1302 1277 1375 1352 1235 1378 1325 1304 1300 1351 1303 1346 1348 1328 1276 1297 1275 1320 1298 1288 1313 1265 1273 1306 1276 1286 1297 1333 1320 1275 1323 1375 1338 1365 1293 1297 1293 1274 1330 1285 1296 1366 1271 1306 1307 1307 1346 1336 1283 1355 1375 1290 1318 1311 1398 1377 1416 1455 1420 1400 1373 1394 1393 1334 1332 1390 1495 1399 1376 1370 1411 1401 1402 1371 1440 1411 1350 1383 1442 1468 1365 1333 1345 1369 1396 1360 1368 1363 1360 1318 1226 1328 1388 1355 1346 1265 1358 1330 1378 1429 1277 1355 1399 1401 1340 1391 1444 1288 1373 1380 1291 1281 1268 1340 1375 1317 1376 1315 1326 1339 1270 1257 1348 1315 1365 1253 1255 1270 1215 1326 1211 1291 1255 1134 1201 1263 1263 1219 1208 1307 1270 1262 1303 1237 1344 1313 1355 1252 1286 1285 1269 1257 1236 1313 1331 1285 1264 1337 1250 1321 1379 1346 1335 1275 1310 1263 1277 1294 1228 1247 1266 1268 1269 1357 1225 1315 1284 1272 1310 1219 1211 1277 1230 1271 1282 1233 1184 1273 1284 1257 1162 1243 1218 1266 1293 1229 1227 1240 1179 1207 1133 1158 1228 1170 1131 1205 1181 1149 1121 1123 1135 1141 1137 1149 1135 1162 1107 1188 1151 1143 1121 1162 1197 1136 1109 1128 1051 1169 1064 1134 1089 1171 1152 1117 1190 1201 1125 1057 1210 1120 1090 1196 1123 1104 1136 1067 1113 1111 1115 1048 1060 1128 1125 1099 1140 1103 1080 1120 1049 1142 1133 1087 1037 1046 1086 1072 1155 1043 1118 1025 1078 1108 1066 1163 1102 1117 1078 1105 1094 1136 1143 1182 1195 1125 1138 1108 1170 1127 1122 1138 1128 1161 1133 1207 1102 1164 1189 1221 1224 1115 1229 1190 1189 1202 1174 1137 1124 1098 1146 1155 1187 1149 1133 1152 1172 1103 1152 1162 1125 1113 1175 1143 1179 1134 1129 1093 1182 1075 1088 1060 1142 1038 1098 1061 1089 1163 1048 1047 1128 1067 1073 1081 1125 1103 1110 1119 1165 1080 1116 1153 1142 1102 1135 1039 1149 1127 1109 1160 1197 1120 1190 1112 1123 1154 1160 1213 1092 1086 1119 1153 1142 1121 1149 1114 1200 1160 1078 1147 1136 1123 1073 1128 1194 1139 1132 1104 1160 1175 1188 1198 1236 1214 1219 1234 1220 1218 1230 1132 1235 1258 1260 1227 1257 1209 1233 1211 1257 1208 1236 1315 1231 1249 1243 1247 1218 1238 1217 1308 1264 1324 1331 1244 1368 1269 1325 1299 1260 1277 1259 1227 1190 1230 1222 1205 1294 1236 1147 1222 1107 1173 1234 1142 1201 1166 1173 1156 1153 1194 1180 1122 1137 1164 1215 1201 1182 1188 1161 1161 1180 1138 1164 1071 1196 1174 1137 1160 1206 1215 1211 1130 1222 1243 1249 1210 1146 1164 1241 1175 1240 1196 1195 1201 1244 1179 1243 1233 1262 1307 1188 1274 1256 1248 1258 1239 1291 1266 1280 1283 1232 1258 1300 1227 1242 1267 1304 1345 1267 1242 1259 1251 1221 1282 1218 1229 1251 1213 1240 1224 1198 1177 1220 1147 1139 1125 1144 1162 1101 1125 1173 1075 1131 1075 1131 1070 1119 1082 1131 1121 1142 1097 1067 1112 1096 1065 1115 1049 1105 1097 1109 1082 1132 1074 1131 1080 1108 1129 1083 1141 1094 1146 1134 1187 1128 1198 1202 1192 1126 1146 1119 1148 1175 1156 1171 1186 1177 1195 1241 1184 1151 1134 1156 1166 1264 1234 1233 1217 1180 1169 1225 1190 1188 1196 1236 1161 1147 1111 1132 1191 1129 1155 1133 1149 1114 1108 1117 1104 1131 1048 1056 1056 1064 1096 1093 1107 1072 1020 1056 1090 1020 1108 1042 1107 1036 1074 1164 1043 1039 987 1059 1082 1077 1118 1096 1092 1005 1113 1051 1103 1031 1012 1024 1045 1086 1076 1055 1087 1042 1027 1014 1044 1113 1040 1053 1091 1054 1006 1056 1063 1057 1099 1042 1015 1101 1022 1068 1102 1024 1078 1019 1081 1064 1107 1022 1037 1039 1063 1114 1052 1060 1055 1080 1112 1062 1077 1060 1092 1071 1119 1094 1044 1096 1167 1129 1110 1115 1077 1144 1089 1099 1159 1155 1119 1145 1179 1155 1132 1187 1142 1125 1185 1193 1161 1172 1232 1192 1227 1285 1197 1199 1228 1262 1218 1210 1209 1242 1181 1231 1189 1175 1189 1192 1162 1207 1225 1263 1212 1139 1240 1213 1208 1208 1234 1126 1194 1220 1150 1207 1226 1310 1200 1263 1206 1183 1164 1232 1195 1190 1203 1213 1223 1162 1227 1231 1178 1232 1202 1205 1232 1199 1206 1203 1200 1218 1222 1211 1220 1243 1221 1230 1257 1243 1270 1258 1237 1229 1243 1245 1298 1292 1276 1274 1294 1235 1213 1290 1309 1235 1339 1257 1271 1286 1255 1286 1280 1255 1315 1279 1234 1291 1239 1237 1240 1328 1312 1296 1242 1222 1209 1181 1174 1196 1252 1220 1258 1226 1245 1212 1211 1224 1171 1252 1124 1203 1202 1185 1190 1202 1210 1163 1185 1146 1164 1167 1198 1184 1145 1185 1214 1233 1165 1202 1230 1192 1222 1188 1261 1212 1236 1218 1235 1226 1182 1208 1183 1209 1269 1147 1166 1220 1280 1199 1224 1149 1159 1179 1164 1150 1167 1159 1224 1183 1232 1175 1233 1211 1180 1164 1210 1181 1221 1241 1177 1176 1161 1172 1232 1133 1193 1195 1208 1132 1156 1201 1227 1177 1117 1137 1184 1161 1186 1109 1211 1259 1200 1256 1187 1219 1205 1166 1173 1240 1200 1233 1235 1278 1303 1256 1290 1274 1301 1238 1360 1291 1338 1416 1330 1386 1351 1404 1387 1390 1324 1432 1374 1380 1370 1384 1361 1393 1405 1421 1462 1321 1420 1325 1344 1389 1296 1328 1346 1283 1356 1351 1317 1321 1306 1223 1319 1267 1280 1271 1328 1235 1209 1231 1251 1242 1236 1232 1277 1236 1248 1247 1239 1256 1232 1202 1301 1267 1271 1291 1245 1338 1311 1325 1287 1307 1324 1383 1285 1321 1454 1437 1519 1719 1829 2099 2449 2737 2881 2711 2543 2361 2134 1848 1753 1644 1666 1806 1899 2009 2035 2102 1905 1842 1679 1519 1509 1434 1454 1368 1295 1355 1334 1263 1257 1294 1263 1321 1268 1289 1275 1230 1263 1252 1314 1269 1408 1263 1293 1324 1287 1315 1285 1338 1319 1287 1343 1302 1362 1334 1314 1345 1303 1339 1359 1312 1354 1343 1325 1284 1294 1331 1291 1294 1300 1324 1288 1294 1292 1255 1391 1328 1308 1276 1323 1365 1306 1300 1386 1383 1356 1322 1331 1312 1369 1365 1345 1369 1407 1391 1434 1368 1324 1397 1354 1429 1430 1420 1345 1353 1343 1251 1347 1371 1369 1271 1417 1338 1280 1331 1197 1256 1296 1214 1233 1234 1231 1236 1267 1183 1262 1173 1208 1238 1215 1150 1251 1212 1171 1187 1139 1172 1123 1207 1179 1268 1180 1203 1142 1223 1216 1266 1232 1228 1219 1166 1230 1185 1208 1212 1242 1225 1185 1163 1229 1266 1226 1265 1270 1169 1257 1215 1304 1291 1247 1277 1239 1278 1298 1235 1257 1215 1258 1223 1177 1300 1179 1211 1243 1173 1144 1305 1187 1186 1188 1186 1185 1193 1203 1147 1180 1195 1135 1210 1272 1168 1153 1118 1110 1178 1140 1130 1134 1165 1178 1110 1166 1223 1126 1194 1122 1180 1122 1130 1179 1150 1125 1147 1195 1124 1182 1208 1150 1214 1150 1135 1172 1192 1228 1173 1124 1147 1091 1147 1108 1122 1197 1164 1151 1197 1215 1224 1192 1216 1194 1240 1221 1267 1247 1254 1336 1232 1331 1302 1329 1338 1300 1367 1376 1331 1364 1364 1401 1380 1402 1440 1463 1434 1409 1418 1425 1362 1394 1367 1405 1367 1431 1384 1436 1475 1419 1447 1402 1387 1408 1380 1413 1416 1383 1370 1355 1411 1406 1371 1355 1381 1363 1337 1442 1403 1323 1412 1398 1366 1249 1316 1292 1319 1271 1342 1255 1295 1214 1305 1299 1296 1280 1213 1282 1197 1247 1330 1250 1268 1198 1216 1282 1199 1172 1203 1182 1234 1145 1223 1255 1185 1232 1209 1165 1169 1232 1166 1189 1151 1184 1134 1100 1169 1165 1256 1146 1144 1104 1233 1156 1131 1206 1163 1135 1184 1133 1179 1126 1182 1120 1141 1130 1150 1150 1120 1180 1107 1095 1135 1109 1127 1168 1121 1124 1124 1121 1127 1122 1143 1137 1103 1196 1127 1137 1169 1128 1162 1144 1155 1137 1103 1108 1118 1155 1084 1180 1125 1141 1063 1079 1152 1069 1109 1100 1118 1147 1091 1111 1090 1081 1125 1079 1061 1067 1137 1063 1133 1109 1098 1065 1098 1053 1090 1035 1074 1112 1046 1068 1081 1117 1099 1067 1119 1058 1066 1062 1116 1082 1102 1059 1101 1062 1059 1081 1083 1133 1120 1068 1122 1107 1083 1105 1120 1053 1068 1139 1081 1061 1079 1100 1073 1096 1175 1133 1098 1133 1050 1078 1131 1084 1095 1120 1150 1075 1105 1087 1091 1077 1098 1096 1070 1100 1085 1144 1085 1112 1162 1076 1083 1028 1079 1040 1079 1108 1067 1078 1088 1061 1046 1056 1076 1060 1091 1025 1052 1088 1029 1141 1129 1075 1032 1059 1028 1042 1041 1051 1091 1032 1051 1073 1048 1001 997 1133 1002 1093 1104 1028 1009 1050 1030 997 1068 1072 1039 1027 1048 973 1041 1062 977 1033 1060 1032 984 1077 986 1041 1021 1054 1085 984 1030 1043 1061 991 1007 1069 1053 1044 998 1008 1029 994 1034 1021 1009 1073 1037 1072 1038 995 1052 1044 1058 1017 1030 1054 1043 1016 1049 1004 1055 1020 987 1047 1023 997 992 1048 1032 964 1046 1006 1024 1029 1011 1011 1003 1049 1035 1059 1037 1035 1050 994 1034 1018 998 1067 1080 1030 1032 1029 1048 1109 1016 1021 1018 1093 999 1036 1035 1042 1011 1082 1098 1024 1042 1000 1081 1037 1048 1067 997 1052 992 1036 1093 1002 1070 1088 1075 1055 1073 1020 1048 1029 1065 994 1096 1039 1044 998 1073 1020 1048 1056 1067 1027 991 1087 1079 1112 1090 1096 1029 1055 1064 1109 1000 1061 1081 1065 1073 1009 1103 1123 1102 1111 1084 1067 1051 1071 1082 1134 1049 1038 1069 1044 1081 1046 1111 1101 1070 1070 1065 1052 1088 1051 1075 1111 1084 997 1038 1051 1081 1065 1063 1007 1025 1068 1039 1016 1000 1044 1068 1087 1031 1082 1021 1057 1110 1060 1079 1020 1066 1031 1041 1063 1001 1100 1076 1041 1078 1142 1091 1106 1051 1140 1057 1087 1031 1109 1117 1076 1118 1085 1040 1074 1043 1069 1051 949 1030 1045 1029 1026 996 1013 1055 1023 988 1012 968 970 995 1041 1011 980 1021 962 956 1049 986 999 988 1004 1018 958 1017 1010 947 1010 1021 943 1048 1012 1013 962 971 936 986 987 912 936 944 965 986 938 971 957 937 943 938 920 938 966 917 914 957 1020 949 905 984 961 986 874 966 952 886 916 934 914 942 976 965 937 982 963 963 971 971 983 1060 1021 1071 1142 1072 1059 1071 1071 1030 1041 989 939 938 971 1027 994 940 983 985 1069 999 1102 1010 1044 974 956 954 973 949 992 924 920 898 978 915 882 1031 932 863 928 1015 901 948 924 942 863 899 913 944 898 987 925 954 916 902 917 938 922 929 860 851 895 905 930 921 927 931 955 956 941 920 932 945 901 942 945 941 974 931 937 971 977 1005 938 964 921 975 917 955 935 936 977 985 951 936 947 941 978 914 901 952 908 895 963 883 904 899 877 873 875 854 883 835 862 901 849 892 899 926 810 867 884 846 877 854 836 853 878 906 860 927 810 840 881 862 877 789 857 890 869 871 856 889 847 844 898 859 907 836 830 886 842 888 880 874 831 867 819 904 849 886 802 861 861 861 907 876 848 894 877 854 853 880 818 790 876 885 851 848 857 898 832 876 845 824 837 852 851 824 882 806 813 869 851 772 815 797 800 863 836 843 846 835 817 886 845 834 851 872 828 826 845 861 831 814 810 798 857 813 800 863 802 804 810 860 864 842 869 814 822 864 910 843 822 878 850 828 863 810 815 812 868 816 791 811 841 800 855 866 878 853 807 781 823 853 847 791 839 814 810 826 839 884 817 825 800 823 817 819 813 846 776 832 785 822 822 778 810 822 806 805 845 832 843 786 851 831 863 864 838 855 836 861 789 846 824 866 783 824 808 821 850 818 800 750 833 826 800 843 817 780 834 843 779 846 780 798 853 852 798 825 792 796 826 777 831 830 868 757 805 772 790 809 808 795 800 788 817 866 796 752 813 773 817 800 815 773 814 785 743 816 809 809 820 815 824 831 856 802 801 838 799 784 727 854 765 825 762 784 818 789 816 779 806 797 790 814 772 785 811 820 831 794 788 804 795 782 798 815 769 815 812 788 828 833 820 841 755 807 783 796 845 792 845 833 788 808 828 798 821 827 764 841 775 769 824 765 756 811 826 800 806 771 828 765 828 811 783 793 860 810 803 819 783 824 778 823 791 790 753 765 770 733 771 852 761 756 790 790 828 764 736 809 734 804 767 743 799 771 738 772 755 800 802 805 765 809 791 760 718 762 795 795 793 748 763 895 809 740 755 767 781 793 788 782 764 775 732 790 758 780 760 796 765 720 776 795 760 746 750 767 777 768 729 765 780 800 788 791 750 777 769 836 846 792 774 778 743 762 766 780 795 761 777 815 796 785 774 782 827 743 804 765 747 762 763 768 720 775 784 794 736 781 695 805 757 784 771 734 751 750 776 741 716 744 792 744 801 745 762 760 753 791 759 742 806 776 ; _cod_data_source_file dicyantoluene.cif _cod_data_source_block C9H6N2 _cod_database_code 3500174 _pd_proc_ls_prof_cr_factor 10.9885 _pd_proc_ls_prof_cwr_factor 12.7009 _pd_proc_ls_prof_cwr_expected 3.5323 _pd_proc_ls_prof_chi2 12.9289 _pd_proc_ls_prof_echi2 13.6252 loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_type_symbol N1 0.7661(10) 0.5463(8) -0.0452(10) 0.0178(15) 1.00000 Uiso N N2 0.7272(9) 0.9407(9) 0.8225(11) 0.0178(15) 1.00000 Uiso N C1 0.8278(5) 0.7463(12) 0.4300(13) 0.0178(15) 1.00000 Uiso C C2 0.9319(6) 0.6852(13) 0.3200(14) 0.0178(15) 1.00000 Uiso C C3 0.9278(5) 0.8194(12) 0.6344(13) 0.0178(15) 1.00000 Uiso C C4 0.6109(5) 0.7300(5) 0.3308(7) 0.0178(15) 1.00000 Uiso C C5 1.1350(5) 0.6979(11) 0.4148(11) 0.0178(15) 1.00000 Uiso C C6 1.1302(5) 0.8319(12) 0.7295(12) 0.0178(15) 1.00000 Uiso C C7 1.2343(6) 0.7707(13) 0.6201(13) 0.0178(15) 1.00000 Uiso C C8 0.8324(9) 0.6065(12) 0.1144(14) 0.0178(15) 1.00000 Uiso C C9 0.8237(9) 0.8873(13) 0.7450(16) 0.0178(15) 1.00000 Uiso C H1 0.517(3) 0.8247(7) 0.3322(19) 0.0178(15) 1.00000 Uiso H H2 0.568(3) 0.7257(8) 0.1406(13) 0.0178(15) 1.00000 Uiso H H3 0.563(3) 0.6289(6) 0.389(2) 0.0178(15) 1.00000 Uiso H H4 1.212(3) 0.671(6) 0.313(6) 0.0178(15) 1.00000 Uiso H H5 1.2139(13) 0.870(7) 0.906(5) 0.0178(15) 1.00000 Uiso H H6 1.390(3) 0.785(7) 0.689(8) 0.0178(15) 1.00000 Uiso H loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900 0.02900 0.01800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560 0.01700 0.00900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304 0.00000 0.00000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C3 119.5(6) . . . no C2 C1 C4 120.0(7) . . . no C3 C1 C4 120.5(6) . . . no C1 C2 C5 120.1(8) . . . no C1 C2 C8 120.1(6) . . . no C5 C2 C8 119.8(7) . . . no C1 C3 C6 120.5(7) . . . no C1 C3 C9 120.5(6) . . . no C6 C3 C9 118.9(8) . . . no C2 C5 C7 120.1(6) . . . no C3 C6 C7 120.1(7) . . . no C5 C7 C6 119.8(6) . . . no N1 C8 C2 175.7(9) . . . yes N2 C9 C3 175.5(10) . . . yes C1 C4 H1 118.3(11) . . . no C1 C4 H2 100.9(12) . . . no C1 C4 H3 118.2(11) . . . no H1 C4 H2 103.4(10) . . . no H1 C4 H3 107.0(15) . . . no H2 C4 H3 107.2(9) . . . no C2 C5 H4 120.6(19) . . . no C7 C5 H4 118(2) . . . no C3 C6 H5 120.7(12) . . . no C7 C6 H5 118.2(14) . . . no C5 C7 H6 120(3) . . . no C6 C7 H6 120(3) . . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C8 1.097(11) . . yes N2 C9 1.169(12) . . yes C1 C2 1.402(11) . . no C1 C3 1.396(12) . . no C1 C4 1.503(7) . . no C2 C5 1.403(8) . . no C2 C8 1.429(13) . . no C3 C6 1.398(8) . . no C3 C9 1.431(12) . . no C5 C7 1.397(12) . . no C6 C7 1.399(10) . . no C4 H1 1.101(16) . . no C4 H2 1.103(10) . . no C4 H3 1.101(14) . . no C5 H4 1.09(3) . . no C6 H5 1.09(4) . . no C7 H6 1.08(4) . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C4 H1 N2 1.101(16) 2.592(16) 3.643(9) 159.2(9) 2_676 yes C6 H5 N2 1.09(4) 2.41(5) 3.405(11) 150(4) 2_777 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 C1 C2 C5 -0.1(15) . . . . no C3 C1 C2 C8 178.3(9) . . . . no C4 C1 C2 C5 -178.8(8) . . . . no C4 C1 C2 C8 -0.4(14) . . . . no C2 C1 C3 C6 0.0(15) . . . . no C2 C1 C3 C9 177.8(10) . . . . no C4 C1 C3 C6 178.7(8) . . . . no C4 C1 C3 C9 -3.6(14) . . . . no C1 C2 C5 C7 0.4(15) . . . . no C8 C2 C5 C7 -178.0(9) . . . . no C1 C3 C6 C7 -0.1(15) . . . . no C9 C3 C6 C7 -177.9(9) . . . . no C2 C5 C7 C6 -0.5(15) . . . . no C3 C6 C7 C5 0.4(15) . . . . no