#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013547.hkl $ #------------------------------------------------------------------------------ # # 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_2013547_Fobs loop_ _publ_author_name 'Picard, S.' 'Salloum, D.' 'Gougeon, P.' 'Potel, M.' _publ_section_title ; Cs~6~Mo~27~S~31~: a novel ternary reduced molybdenum sulfide containing Mo~9~ and Mo~18~ clusters ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i112 _journal_page_last i114 _journal_volume 59 _journal_year 2003 _space_group_IT_number 167 _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.4424 _cell_length_b 9.4424 _cell_length_c 110.0790 _exptl_crystal_F_000 11760.00 _reflns_d_resolution_high 0.5531 _[local]_cod_data_source_file bc1009Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in R -3 c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 5100.23 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'y, x, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'y+2/3, x+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' 'y+1/3, x+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-y, -x, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-y+2/3, -x+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' '-y+1/3, -x+2/3, z+1/6' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc -1 2 0 2140.9895 32.3888 2177.7227 0.0000 0 3 0 1527.7964 16.0333 1540.1017 0.0000 -2 4 0 1224.8850 6.2892 -1256.7261 0.0000 -1 5 0 1409.9888 6.3878 1419.1543 0.0000 -3 6 0 889.7772 4.6504 897.8280 0.0000 0 6 0 4903.4551 46.6286 4811.2344 0.0000 -2 7 0 1781.7993 6.6018 1782.0278 0.0000 -4 8 0 523.2973 3.3522 -521.4700 0.0000 -1 8 0 1545.4043 5.8212 1531.9589 0.0000 -3 9 0 97.2087 7.4332 66.8160 0.0000 0 9 0 321.4015 3.5204 -314.8177 0.0000 -5 10 0 905.6114 5.4178 892.7007 0.0000 -2 10 0 119.3242 4.1919 -107.4150 0.0000 -4 11 0 909.2245 5.5028 892.6580 0.0000 -1 11 0 585.3026 5.4861 580.0914 0.0000 -6 12 0 1986.4857 10.9675 1946.3134 0.0000 -3 12 0 138.6007 4.9391 134.3270 0.0000 0 12 0 1420.8412 8.5636 1398.4518 0.0000 -5 13 0 1251.8688 7.8566 1227.5942 0.0000 -2 13 0 1004.1172 5.8881 989.4483 0.0000 -7 14 0 699.6898 6.4777 692.3171 0.0000 -4 14 0 72.4908 24.8252 -16.1725 0.0000 -1 14 0 660.7487 7.3333 644.6424 0.0000 -6 15 0 334.8369 4.7362 -354.6404 0.0000 -3 15 0 64.6221 22.0310 -51.6954 0.0000 -8 16 0 25.6294 41.6700 -35.6851 0.0000 -5 16 0 183.4368 8.7189 185.7490 0.0000 -2 3 1 71.7232 7.3053 -25.1782 0.0000 -1 4 1 1117.7765 5.5635 1133.3263 0.0000 -3 5 1 223.9110 3.6875 217.8800 0.0000 -5 6 1 939.8115 3.8595 -941.9530 0.0000 -2 6 1 260.3501 2.1261 259.0993 0.0000 -4 7 1 315.4148 2.4786 -313.2762 0.0000 -1 7 1 1165.4822 5.0859 1158.6088 0.0000 -6 8 1 770.2725 3.6808 -765.2078 0.0000 -3 8 1 234.0283 3.3907 224.3507 0.0000 -8 9 1 0.0000 26.9337 1.7307 0.0000 -5 9 1 558.8318 4.8913 -552.0554 0.0000 -2 9 1 59.1803 14.6878 -33.5598 0.0000 -7 10 1 702.8680 5.1253 689.6267 0.0000 -4 10 1 38.5105 12.8782 -16.5028 0.0000 -1 10 1 618.2315 11.2056 617.1189 0.0000 -9 11 1 84.5986 39.1307 -71.4971 0.0000 -6 11 1 273.7511 2.8740 275.6990 0.0000 -3 11 1 303.5209 5.3871 -293.1054 0.0000 -11 12 1 382.6653 3.2855 -387.1209 0.0000 -8 12 1 819.5889 4.5436 810.0059 0.0000 -5 12 1 817.9861 3.7376 -808.8116 0.0000 -2 12 1 404.5902 3.0234 407.3379 0.0000 -10 13 1 364.3707 3.5531 -370.8493 0.0000 -7 13 1 461.2126 7.4385 452.5022 0.0000 -4 13 1 280.0153 3.4662 -290.0284 0.0000 -1 13 1 526.1281 5.9399 531.8470 0.0000 -12 14 1 819.1711 5.8369 -806.0453 0.0000 -9 14 1 109.6864 8.0538 107.2151 0.0000 -6 14 1 442.9023 4.0423 -442.3981 0.0000 -3 14 1 366.2591 4.6231 365.9067 0.0000 -14 15 1 92.1983 19.2787 86.5942 0.0000 -11 15 1 108.0711 47.9363 -111.8210 0.0000 -8 15 1 117.2426 35.8019 110.8717 0.0000 -5 15 1 162.1895 51.5587 -158.3590 0.0000 -2 15 1 242.3266 6.6156 241.7024 0.0000 -13 16 1 260.0578 7.2554 273.0069 0.0000 -10 16 1 79.9841 28.7463 -72.1686 0.0000 -7 16 1 172.7509 27.9497 185.4059 0.0000 -4 16 1 232.6630 7.3496 -246.2277 0.0000 -9 17 1 90.7536 22.3215 -95.5859 0.0000 0 1 2 948.4978 8.4792 950.5366 0.0000 -2 2 2 354.7059 2.4305 -357.8661 0.0000 -1 3 2 740.7007 2.8245 -753.1508 0.0000 -3 4 2 520.9225 2.5150 -528.5679 0.0000 0 4 2 447.4787 2.4450 -451.2557 0.0000 -5 5 2 48.1371 5.0909 23.3823 0.0000 -2 5 2 702.7059 3.0208 -713.3030 0.0000 -4 6 2 1.4531 12.4596 -0.2355 0.0000 -1 6 2 360.9647 2.3219 362.6502 0.0000 -6 7 2 446.1089 2.9163 445.7527 0.0000 -3 7 2 180.1628 1.9978 -180.8022 0.0000 0 7 2 207.9007 3.5065 216.3561 0.0000 -8 8 2 330.3164 2.8030 -331.5728 0.0000 -5 8 2 486.1545 2.5506 -489.4343 0.0000 -2 8 2 41.1342 10.2802 32.9751 0.0000 -7 9 2 152.5044 2.5580 -163.9639 0.0000 -4 9 2 298.6020 3.4505 -301.5905 0.0000 -1 9 2 291.0082 2.2045 -290.6303 0.0000 -9 10 2 194.9138 8.6714 -191.5849 0.0000 -6 10 2 311.7989 2.7452 -312.2431 0.0000 -3 10 2 273.1642 4.7580 -265.0083 0.0000 0 10 2 739.5972 5.5348 -732.8495 0.0000 -11 11 2 319.5318 4.9314 -322.6533 0.0000 -8 11 2 177.0868 6.5361 -181.8289 0.0000 -5 11 2 49.9292 9.5868 -21.1422 0.0000 -2 11 2 5.0147 21.4599 0.7392 0.0000 -10 12 2 110.2351 10.1837 107.9700 0.0000 -7 12 2 74.3993 61.2965 58.3602 0.0000 -4 12 2 221.4399 14.0027 211.9756 0.0000 -1 12 2 55.6726 17.7462 45.3627 0.0000 -12 13 2 52.7492 45.8760 42.1301 0.0000 -9 13 2 204.2214 4.1484 204.7847 0.0000 -6 13 2 70.8043 24.2421 -56.3829 0.0000 -3 13 2 10.4319 25.5219 1.3945 0.0000 0 13 2 259.1910 7.8709 -261.7227 0.0000 -14 14 2 279.7948 8.2610 -295.4879 0.0000 -11 14 2 51.0325 41.4341 -11.7386 0.0000 -8 14 2 62.3635 20.6215 -38.3518 0.0000 -5 14 2 71.7372 12.0052 77.5443 0.0000 -2 14 2 254.1911 29.7529 240.5150 0.0000 -13 15 2 0.0000 31.3474 4.8001 0.0000 -10 15 2 174.3954 7.6519 -180.8130 0.0000 -7 15 2 258.2972 5.3361 -270.7040 0.0000 -4 15 2 53.1140 25.1086 -76.6307 0.0000 -1 15 2 83.9871 19.8440 -93.4422 0.0000 -12 16 2 34.1827 32.8410 -19.5409 0.0000 -9 16 2 91.3689 17.1740 -101.8246 0.0000 -6 16 2 401.4498 5.1320 -406.3960 0.0000 -3 16 2 100.4118 15.9648 -64.9320 0.0000 -8 17 2 202.4130 16.7187 197.5519 0.0000 -1 2 3 40.8502 4.0737 -2.2926 0.0000 -2 4 3 74.4364 7.8863 9.9606 0.0000 -4 5 3 465.8246 2.5948 -469.1833 0.0000 -1 5 3 521.6545 2.6384 523.1738 0.0000 -3 6 3 47.4138 5.2808 11.1453 0.0000 -5 7 3 726.8036 3.9306 -721.1671 0.0000 -2 7 3 736.4566 3.8524 730.5451 0.0000 -7 8 3 544.2787 4.2087 -539.0848 0.0000 -4 8 3 100.3403 8.3066 80.1206 0.0000 -1 8 3 435.2532 3.6698 431.6158 0.0000 -6 9 3 227.5719 2.5700 -225.4991 0.0000 -3 9 3 37.0672 8.2047 31.6358 0.0000 -8 10 3 138.7676 3.5276 131.6268 0.0000 -5 10 3 105.5592 21.9176 90.3402 0.0000 -2 10 3 257.2896 2.5349 -254.8834 0.0000 -10 11 3 514.7297 4.8500 -517.0984 0.0000 -7 11 3 649.4393 7.4386 641.4095 0.0000 -4 11 3 531.3965 6.5870 -527.1677 0.0000 -1 11 3 455.6771 4.8021 454.7607 0.0000 -9 12 3 56.0647 11.8382 44.6897 0.0000 -6 12 3 121.5075 56.4478 -51.0652 0.0000 -3 12 3 103.1898 6.8831 -109.2735 0.0000 -11 13 3 478.6158 15.6401 -478.3900 0.0000 -8 13 3 759.7961 14.8247 746.9398 0.0000 -5 13 3 634.1586 11.9116 -602.6116 0.0000 -2 13 3 515.6022 13.8806 515.4437 0.0000 -13 14 3 504.1298 11.0420 -500.4788 0.0000 -10 14 3 71.2054 13.1218 -51.9035 0.0000 -7 14 3 72.6456 51.8224 -53.7875 0.0000 -4 14 3 235.6810 5.0222 244.7798 0.0000 -1 14 3 353.1418 12.5889 345.7232 0.0000 -12 15 3 234.2079 7.0169 -241.2124 0.0000 -9 15 3 48.1312 25.0840 -2.1986 0.0000 -6 15 3 152.3114 8.0792 -161.7480 0.0000 -3 15 3 127.0236 11.3039 147.2389 0.0000 -11 16 3 240.0383 6.9372 240.8214 0.0000 -8 16 3 90.6821 16.8904 -87.6163 0.0000 -5 16 3 34.8663 33.3469 -44.6349 0.0000 -1 1 4 2305.4314 40.9817 2273.5212 0.0000 0 2 4 1265.3369 10.9898 -1294.7596 0.0000 -2 3 4 2149.0498 32.2904 -2204.7922 0.0000 -4 4 4 344.5719 3.3064 -352.0686 0.0000 -1 4 4 1988.2190 10.4659 -2025.9404 0.0000 -3 5 4 2007.2028 10.0027 -2031.5852 0.0000 0 5 4 623.2480 3.3679 622.6764 0.0000 -5 6 4 807.9185 3.7201 809.3414 0.0000 -2 6 4 677.1851 2.5144 -679.5253 0.0000 -7 7 4 1527.9976 8.5242 1521.4105 0.0000 -4 7 4 932.4437 3.4121 -926.6448 0.0000 -1 7 4 1316.8243 5.1747 1309.7943 0.0000 -6 8 4 712.3422 4.1281 -707.1357 0.0000 -3 8 4 1163.8745 4.2573 -1160.1934 0.0000 0 8 4 672.0909 6.1544 -666.9468 0.0000 -8 9 4 1063.0323 4.0679 -1044.8478 0.0000 -5 9 4 1604.1803 6.2947 -1586.7129 0.0000 -2 9 4 931.4353 3.5514 -925.3615 0.0000 -10 10 4 139.2512 5.9569 -132.0716 0.0000 -7 10 4 801.9058 4.3602 -794.7365 0.0000 -4 10 4 175.7005 3.8785 -180.6934 0.0000 -1 10 4 1178.1149 5.0366 -1167.3069 0.0000 -9 11 4 813.0485 4.0042 -809.5709 0.0000 -6 11 4 289.8593 3.3422 291.0717 0.0000 -3 11 4 633.4539 3.2531 -635.2449 0.0000 0 11 4 92.3869 10.0459 92.6347 0.0000 -11 12 4 259.5790 3.9986 268.0469 0.0000 -8 12 4 413.2400 9.5707 -400.5062 0.0000 -5 12 4 489.1413 6.8680 481.8920 0.0000 -2 12 4 241.6340 4.6444 -243.8510 0.0000 -13 13 4 487.3505 8.6554 486.1658 0.0000 -10 13 4 283.3797 4.4704 -286.1926 0.0000 -7 13 4 760.7574 3.7899 752.9977 0.0000 -4 13 4 258.9907 4.1442 -260.7814 0.0000 -1 13 4 567.0737 5.0194 566.3205 0.0000 -12 14 4 154.8978 53.2924 -140.1737 0.0000 -9 14 4 304.6576 3.7159 -304.5357 0.0000 -6 14 4 208.9913 6.5633 -215.9762 0.0000 -3 14 4 243.7573 5.7886 -246.6408 0.0000 0 14 4 214.0009 10.5275 -227.4993 0.0000 -14 15 4 361.8244 5.8017 -362.4552 0.0000 -11 15 4 661.3629 5.6158 -656.2192 0.0000 -8 15 4 582.8043 5.7072 -578.3557 0.0000 -5 15 4 832.7371 5.6823 -824.5581 0.0000 -2 15 4 271.0282 8.2090 -279.4696 0.0000 -13 16 4 353.3609 6.4676 -352.3563 0.0000 -10 16 4 220.2668 7.6526 -222.3510 0.0000 -7 16 4 618.7817 7.4668 -617.4513 0.0000 -4 16 4 137.0220 11.7415 -146.0054 0.0000 -9 17 4 92.5373 29.0211 -112.6543 0.0000 -1 3 5 529.1411 2.5853 538.3069 0.0000 -3 4 5 237.4104 1.6838 241.8003 0.0000 -2 5 5 671.0887 3.1142 677.8733 0.0000 -4 6 5 139.9462 2.1682 -134.0772 0.0000 -1 6 5 300.1548 2.1142 295.3978 0.0000 -6 7 5 507.3561 2.7546 -504.4837 0.0000 -3 7 5 157.9329 2.2062 -159.1032 0.0000 -5 8 5 465.2333 3.2236 -458.9028 0.0000 -2 8 5 271.7435 1.8703 273.8539 0.0000 -7 9 5 95.9439 4.6979 93.3683 0.0000 -4 9 5 216.5229 2.8556 -215.0177 0.0000 -1 9 5 113.0996 6.8327 112.8123 0.0000 -9 10 5 40.0411 10.8761 -21.6580 0.0000 -6 10 5 29.5397 14.7372 13.1513 0.0000 -3 10 5 107.1458 4.0076 -97.3192 0.0000 -8 11 5 458.3068 2.9432 457.1446 0.0000 -5 11 5 48.7262 9.6077 -18.2565 0.0000 -2 11 5 338.3196 3.6906 341.9280 0.0000 -10 12 5 129.0542 5.9431 -135.9716 0.0000 -7 12 5 423.3613 3.9178 427.9230 0.0000 -4 12 5 213.4397 3.3337 -220.5165 0.0000 -1 12 5 160.6468 5.7102 161.2476 0.0000 -12 13 5 306.3650 4.1361 -315.4934 0.0000 -9 13 5 65.1176 11.1404 57.4224 0.0000 -6 13 5 262.0449 3.8680 -262.0850 0.0000 -3 13 5 49.4040 15.3079 55.0314 0.0000 -11 14 5 336.4652 4.8008 -342.1787 0.0000 -8 14 5 95.7516 8.4203 90.2495 0.0000 -5 14 5 168.0920 5.8857 -174.0570 0.0000 -2 14 5 201.6981 6.8044 205.1636 0.0000 -13 15 5 125.8014 12.1623 -126.6654 0.0000 -10 15 5 0.0000 29.2318 -17.0339 0.0000 -7 15 5 31.4192 29.0271 -43.1067 0.0000 -4 15 5 32.4958 30.3816 -36.6122 0.0000 -1 15 5 53.6418 30.9894 -22.1276 0.0000 -12 16 5 104.5894 15.5865 113.4122 0.0000 -9 16 5 78.0266 19.0201 -65.2304 0.0000 -6 16 5 0.0000 35.7858 19.2555 0.0000 -3 16 5 105.5854 17.2421 -113.6649 0.0000 -8 17 5 82.1733 24.8633 124.9012 0.0000 -1 2 6 113.9491 3.2284 106.2986 0.0000 -3 3 6 151.7722 1.9649 156.6609 0.0000 0 3 6 50.1293 3.4326 -45.0064 0.0000 -2 4 6 273.7408 1.5935 273.8542 0.0000 -4 5 6 118.4926 1.9653 115.3202 0.0000 -1 5 6 6.9565 11.2430 -1.2180 0.0000 -6 6 6 244.4325 2.7570 -240.3065 0.0000 -3 6 6 108.9013 2.7325 102.9790 0.0000 0 6 6 260.0094 2.1384 -254.6871 0.0000 -5 7 6 104.7190 3.4526 98.4867 0.0000 -2 7 6 189.5419 2.5147 184.2661 0.0000 -7 8 6 63.3799 8.8082 -54.2642 0.0000 -4 8 6 112.9449 2.7561 108.5861 0.0000 -1 8 6 26.9181 14.8183 -5.7814 0.0000 -9 9 6 78.5887 7.1292 81.8413 0.0000 -6 9 6 45.4084 7.1236 -32.3001 0.0000 -3 9 6 89.9291 3.6207 86.7528 0.0000 0 9 6 159.3739 4.1870 -160.4707 0.0000 -8 10 6 202.5887 3.0813 203.5175 0.0000 -5 10 6 99.9511 4.2609 99.4010 0.0000 -2 10 6 218.7850 2.6203 222.1772 0.0000 -10 11 6 25.2428 34.0759 -15.0032 0.0000 -7 11 6 170.7384 7.8613 -163.1823 0.0000 -4 11 6 26.5011 28.0838 -19.6645 0.0000 -1 11 6 119.0939 10.6374 -118.5944 0.0000 -12 12 6 182.2608 6.2172 -191.7959 0.0000 -9 12 6 160.2977 4.4920 164.1206 0.0000 -6 12 6 245.3292 3.1659 -241.9703 0.0000 -3 12 6 130.7979 5.0252 129.8876 0.0000 0 12 6 236.3166 5.6811 -227.8807 0.0000 -11 13 6 58.8841 27.5045 30.8456 0.0000 -8 13 6 83.6747 35.1742 72.5637 0.0000 -5 13 6 151.8722 18.1993 156.8037 0.0000 -2 13 6 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