#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/44/2214425.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_2214425_Fobs loop_ _publ_author_name 'Ballirano, Paolo' 'Belardi, Girolamo' 'Bosi, Ferdinando' _publ_section_title ; Redetermination of the Tutton's salt Cs~2~[Cu(H~2~O)~6~](SO~4~)~2~ ; _journal_coeditor_code WM2127 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i164 _journal_page_last i165 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.199 _cell_angle_gamma 90.000 _cell_length_a 9.4383 _cell_length_b 12.7605 _cell_length_c 6.3130 _exptl_crystal_F_000 613.78 _reflns_d_resolution_high 0.6192 _[local]_cod_data_source_file wm2127Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CuSOm in P2(1)/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 259.30 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 2 0 0 72.0622 0.5162 73.8178 0.0000 4 0 0 122.5936 0.7727 -127.1608 0.0000 6 0 0 11.9692 0.3883 10.7560 0.0000 8 0 0 134.2109 3.4426 135.0179 0.0000 10 0 0 59.8548 0.6500 61.1008 0.0000 12 0 0 17.2982 0.5834 -16.2551 0.0000 14 0 0 13.4896 0.7614 -13.1305 0.0000 1 1 0 44.4678 2.7821 -44.7892 0.0000 2 1 0 62.3738 1.2705 -62.8251 0.0000 3 1 0 98.0378 0.6611 102.3153 0.0000 4 1 0 39.0999 0.4275 -39.6328 0.0000 5 1 0 130.4531 1.2563 135.7972 0.0000 6 1 0 55.2751 0.8086 56.6050 0.0000 7 1 0 5.2015 0.8473 5.1002 0.0000 8 1 0 21.5295 0.3928 21.7768 0.0000 9 1 0 32.6601 0.9133 -33.2766 0.0000 10 1 0 24.1480 0.4339 -24.4890 0.0000 11 1 0 23.5490 0.6040 22.6780 0.0000 12 1 0 14.7440 1.1107 -14.9083 0.0000 13 1 0 32.5745 1.4898 32.3698 0.0000 14 1 0 3.9149 2.2348 2.9162 0.0000 0 2 0 8.5411 0.3642 6.0717 0.0000 1 2 0 46.4564 2.0614 45.1212 0.0000 2 2 0 54.2860 2.9276 55.5336 0.0000 3 2 0 97.1692 2.5554 100.8820 0.0000 4 2 0 130.9533 2.7185 137.9071 0.0000 5 2 0 19.7985 0.3554 -18.9458 0.0000 6 2 0 54.9465 0.6060 57.7368 0.0000 7 2 0 45.6781 0.5262 -47.5084 0.0000 8 2 0 9.5781 1.1254 9.3686 0.0000 9 2 0 11.3691 0.6191 -11.9839 0.0000 10 2 0 7.2581 1.5163 7.1843 0.0000 11 2 0 41.8501 2.4300 42.0689 0.0000 12 2 0 25.1989 1.7878 23.8166 0.0000 13 2 0 8.8009 1.0505 8.9793 0.0000 14 2 0 16.9781 0.7745 15.8928 0.0000 1 3 0 225.4516 3.5639 228.1131 0.0000 2 3 0 87.7441 2.9020 -89.8719 0.0000 3 3 0 53.0758 0.5390 -53.1644 0.0000 4 3 0 30.6457 0.3806 -31.0270 0.0000 5 3 0 89.1104 2.1396 -94.2599 0.0000 6 3 0 44.5597 1.0081 44.9247 0.0000 7 3 0 69.4452 1.0853 71.9640 0.0000 8 3 0 5.7352 1.5095 4.7320 0.0000 9 3 0 91.5355 2.4907 93.6866 0.0000 10 3 0 15.0418 0.5149 -14.3272 0.0000 11 3 0 8.6970 1.8594 7.5442 0.0000 12 3 0 8.7155 0.9510 -8.1590 0.0000 13 3 0 22.9160 0.5554 -22.7333 0.0000 14 3 0 0.0000 2.4636 -1.5849 0.0000 0 4 0 195.9187 1.2916 -210.4322 0.0000 1 4 0 37.7097 1.1182 -38.3997 0.0000 2 4 0 54.3256 1.0703 55.5437 0.0000 3 4 0 24.0333 0.9696 -24.9874 0.0000 4 4 0 159.6945 0.9929 165.9436 0.0000 5 4 0 2.9679 1.1824 2.1596 0.0000 6 4 0 46.4366 1.3868 47.9946 0.0000 7 4 0 44.5455 1.4067 46.4830 0.0000 8 4 0 52.5918 0.7428 -54.0612 0.0000 9 4 0 2.6898 2.2162 -0.3946 0.0000 10 4 0 11.6533 0.6253 -11.6830 0.0000 11 4 0 7.2804 1.7191 -7.4621 0.0000 12 4 0 39.9708 2.0517 40.5987 0.0000 13 4 0 3.8445 2.1605 -2.7569 0.0000 14 4 0 24.8234 0.7959 24.8908 0.0000 1 5 0 37.7320 0.5835 39.1250 0.0000 2 5 0 110.1972 0.8113 112.7675 0.0000 3 5 0 70.0624 1.3692 71.3466 0.0000 4 5 0 41.9962 1.6559 43.1917 0.0000 5 5 0 13.6463 0.8329 12.4473 0.0000 6 5 0 66.5830 0.7123 -68.6865 0.0000 7 5 0 24.9672 0.5732 25.2789 0.0000 8 5 0 39.8470 1.7204 -41.8175 0.0000 9 5 0 32.9226 1.1283 35.0217 0.0000 10 5 0 24.5732 0.4412 24.8982 0.0000 11 5 0 9.2307 0.8915 9.2389 0.0000 12 5 0 18.7194 0.6003 18.9399 0.0000 13 5 0 4.0307 2.0964 3.9647 0.0000 14 5 0 0.0000 2.5318 -2.7634 0.0000 0 6 0 91.7218 1.1603 98.5084 0.0000 1 6 0 58.7377 0.5872 -61.8331 0.0000 2 6 0 40.1899 0.4356 41.6069 0.0000 3 6 0 53.0064 0.5491 -54.1638 0.0000 4 6 0 91.6029 0.8980 -92.9461 0.0000 5 6 0 19.9906 0.4619 19.7591 0.0000 6 6 0 2.6349 1.7375 -2.7345 0.0000 7 6 0 35.4892 0.4455 35.6471 0.0000 8 6 0 57.8209 0.6651 58.8117 0.0000 9 6 0 8.5509 0.7909 7.4151 0.0000 10 6 0 30.8041 0.5935 31.8689 0.0000 11 6 0 20.1101 0.5208 -19.5941 0.0000 12 6 0 17.4691 0.6055 -17.3318 0.0000 13 6 0 2.5832 2.5123 -4.7814 0.0000 14 6 0 7.1602 1.8414 -6.1621 0.0000 1 7 0 75.8182 0.7691 -80.2130 0.0000 2 7 0 4.7326 1.6862 -2.8415 0.0000 3 7 0 109.1964 1.6602 110.5875 0.0000 4 7 0 11.9139 0.4513 -11.9221 0.0000 5 7 0 130.1403 2.0157 133.2590 0.0000 6 7 0 3.1202 1.5520 -1.3560 0.0000 7 7 0 17.5805 0.4362 -17.2361 0.0000 8 7 0 22.0513 0.4267 22.5800 0.0000 9 7 0 47.9364 0.5578 -49.0312 0.0000 10 7 0 3.5716 2.0231 4.1156 0.0000 11 7 0 17.2021 0.5911 17.0017 0.0000 12 7 0 9.8129 0.9155 -8.8127 0.0000 13 7 0 40.0315 1.2891 39.5194 0.0000 0 8 0 100.0447 1.3430 105.5233 0.0000 1 8 0 53.7429 0.5991 56.4777 0.0000 2 8 0 24.7670 0.4521 26.5063 0.0000 3 8 0 55.7478 0.5872 56.6428 0.0000 4 8 0 57.0679 1.9548 -59.7654 0.0000 5 8 0 14.3503 1.3319 -14.3987 0.0000 6 8 0 4.8251 1.5145 -5.1085 0.0000 7 8 0 51.2555 1.7566 -52.6025 0.0000 8 8 0 42.6477 1.2431 43.8243 0.0000 9 8 0 3.6318 2.7275 3.5727 0.0000 10 8 0 27.3358 0.4680 28.2744 0.0000 11 8 0 14.5334 0.6672 14.1871 0.0000 12 8 0 12.4267 0.7957 -12.6994 0.0000 13 8 0 6.3754 1.8320 7.6496 0.0000 1 9 0 64.1586 0.8339 68.4320 0.0000 2 9 0 58.9746 0.6497 -62.4810 0.0000 3 9 0 26.8728 1.4610 -26.3652 0.0000 4 9 0 6.8822 0.7794 -8.3938 0.0000 5 9 0 5.7991 0.9204 -6.0933 0.0000 6 9 0 43.0777 1.8317 42.9433 0.0000 7 9 0 29.4218 0.9879 28.6587 0.0000 8 9 0 22.7300 0.4650 23.5194 0.0000 9 9 0 28.3175 1.6069 27.9612 0.0000 10 9 0 14.0308 1.8186 -12.8059 0.0000 11 9 0 6.5267 3.2060 4.6184 0.0000 12 9 0 7.4334 1.2116 -7.2854 0.0000 13 9 0 3.9253 2.8580 -3.0020 0.0000 0 10 0 76.1937 1.1872 -80.6109 0.0000 1 10 0 24.6114 0.3850 25.3288 0.0000 2 10 0 4.4763 1.0825 -4.0276 0.0000 3 10 0 1.5414 1.9505 1.2530 0.0000 4 10 0 119.2239 5.0355 120.9607 0.0000 5 10 0 8.0212 0.7709 -7.5521 0.0000 6 10 0 51.0126 2.7208 52.7138 0.0000 7 10 0 7.9617 0.8594 -6.7923 0.0000 8 10 0 44.2154 2.2917 -43.1944 0.0000 9 10 0 4.0972 1.8433 4.2080 0.0000 10 10 0 19.5614 1.8934 -19.7402 0.0000 11 10 0 1.0785 2.3877 1.3123 0.0000 12 10 0 31.4489 0.5297 31.7441 0.0000 1 11 0 78.4531 0.8242 82.9884 0.0000 2 11 0 24.1295 0.7895 24.6851 0.0000 3 11 0 29.3424 0.4109 -30.1075 0.0000 4 11 0 9.8912 0.6656 10.8099 0.0000 5 11 0 48.9466 1.1445 -49.8544 0.0000 6 11 0 9.6358 1.6086 -7.9741 0.0000 7 11 0 30.4038 0.6691 29.7132 0.0000 8 11 0 11.9005 0.7024 -11.4312 0.0000 9 11 0 50.2652 1.8535 50.0992 0.0000 10 11 0 6.2773 1.3267 4.5890 0.0000 11 11 0 4.4516 1.8561 3.6706 0.0000 12 11 0 16.6917 0.6952 15.4335 0.0000 0 12 0 34.0768 0.6204 35.2842 0.0000 1 12 0 32.1189 0.5467 -34.1972 0.0000 2 12 0 22.4664 0.5239 23.2265 0.0000 3 12 0 40.1984 0.5835 -41.3002 0.0000 4 12 0 24.9866 0.7331 26.1332 0.0000 5 12 0 22.2639 1.2093 21.5977 0.0000 6 12 0 12.5154 0.8621 12.6679 0.0000 7 12 0 31.2136 1.2017 31.4019 0.0000 8 12 0 17.9113 1.3991 17.3913 0.0000 9 12 0 4.7625 2.2426 -4.3784 0.0000 10 12 0 9.1221 1.2940 9.0786 0.0000 11 12 0 9.0981 1.0549 -9.2760 0.0000 1 13 0 37.5869 0.4839 -40.2540 0.0000 2 13 0 34.8170 0.4752 35.2135 0.0000 3 13 0 55.6347 0.9225 57.9385 0.0000 4 13 0 6.2317 1.8869 6.6811 0.0000 5 13 0 58.4502 2.5088 61.0045 0.0000 6 13 0 20.2005 0.9854 -19.4029 0.0000 7 13 0 0.0000 2.6169 -1.7031 0.0000 8 13 0 9.6577 1.5019 -8.4747 0.0000 9 13 0 24.5468 2.2231 -23.9581 0.0000 10 13 0 9.0336 2.0674 8.4500 0.0000 11 13 0 11.1940 0.9244 10.6462 0.0000 0 14 0 79.9148 1.2547 82.6484 0.0000 1 14 0 4.6379 1.4639 -1.4244 0.0000 2 14 0 32.0292 0.7025 32.9742 0.0000 3 14 0 9.6829 0.7683 10.1835 0.0000 4 14 0 31.5414 0.7552 -33.1382 0.0000 5 14 0 5.0461 1.3884 0.7445 0.0000 6 14 0 5.9139 1.3179 -7.2165 0.0000 7 14 0 1.8981 2.3645 -0.3645 0.0000 8 14 0 51.3492 4.6373 52.1754 0.0000 9 14 0 2.3115 2.4915 -0.6675 0.0000 10 14 0 27.4370 1.3724 26.9419 0.0000 1 15 0 0.1856 2.2162 -0.0094 0.0000 2 15 0 32.1401 0.4743 -33.5768 0.0000 3 15 0 32.8374 0.5083 33.5424 0.0000 4 15 0 8.4189 0.9271 -7.8704 0.0000 5 15 0 27.6554 1.3175 28.4863 0.0000 6 15 0 16.8752 0.6118 16.9770 0.0000 7 15 0 6.3846 2.9169 5.1053 0.0000 8 15 0 12.9647 1.8876 12.4455 0.0000 9 15 0 2.2103 2.4678 -2.1021 0.0000 10 15 0 6.7029 1.4214 -3.4979 0.0000 0 16 0 9.2727 1.2006 -9.7153 0.0000 1 16 0 18.1410 0.5518 18.3159 0.0000 2 16 0 11.8161 1.7587 12.9215 0.0000 3 16 0 28.8697 0.4841 29.7423 0.0000 4 16 0 31.2096 1.0143 32.7963 0.0000 5 16 0 10.6071 0.8864 -11.5003 0.0000 6 16 0 19.6968 0.5865 20.7177 0.0000 7 16 0 14.4125 1.8846 -14.4966 0.0000 8 16 0 3.2623 2.4949 -3.9300 0.0000 9 16 0 4.8730 2.6401 5.1277 0.0000 1 17 0 47.7133 0.6032 50.5546 0.0000 2 17 0 6.4151 1.2684 -1.6803 0.0000 3 17 0 11.7941 0.7820 -11.0912 0.0000 4 17 0 0.0000 2.3959 1.4708 0.0000 5 17 0 18.4930 0.6650 -19.0225 0.0000 6 17 0 2.2347 2.4760 2.6745 0.0000 7 17 0 22.4667 1.9199 22.6479 0.0000 8 17 0 3.2264 2.9780 0.3762 0.0000 0 18 0 19.6931 0.8358 -19.8990 0.0000 1 18 0 10.7315 0.8852 -10.7185 0.0000 2 18 0 3.5710 2.3335 5.5510 0.0000 3 18 0 12.6535 1.8658 -13.6096 0.0000 4 18 0 31.6649 1.4753 32.6455 0.0000 5 18 0 4.5732 3.8934 3.7085 0.0000 6 18 0 19.0831 1.6512 19.8869 0.0000 7 18 0 11.8181 0.8935 11.8829 0.0000 1 19 0 11.4079 0.8798 12.0120 0.0000 2 19 0 17.1914 0.6486 17.7662 0.0000 3 19 0 5.6451 3.2016 6.9289 0.0000 4 19 0 1.8104 2.4974 4.0116 0.0000 5 19 0 10.1186 1.0058 12.0889 0.0000 0 20 0 29.7696 0.7891 32.9224 0.0000 1 20 0 2.9626 2.5153 -2.3312 0.0000 2 20 0 9.8388 1.0224 9.9934 0.0000 3 20 0 8.3076 1.1411 -6.5728 0.0000 -14 0 1 2.4765 2.9404 3.4410 0.0000 -12 0 1 50.3300 0.8400 49.0412 0.0000 -10 0 1 47.1489 0.7779 46.1270 0.0000 -8 0 1 79.9162 1.1511 -80.3806 0.0000 -6 0 1 31.0986 0.5390 -30.4179 0.0000 -4 0 1 136.6329 1.1214 137.6315 0.0000 -2 0 1 271.7210 1.2056 259.1559 0.0000 0 0 1 40.6246 0.6176 -38.6313 0.0000 2 0 1 209.4490 1.1513 -216.1318 0.0000 4 0 1 77.0073 1.0496 82.0831 0.0000 6 0 1 200.0629 1.5678 205.2533 0.0000 8 0 1 7.4805 1.0416 8.1377 0.0000 10 0 1 48.1426 0.7932 -49.2718 0.0000 12 0 1 5.7141 1.9179 4.9823 0.0000 14 0 1 38.2578 0.7463 37.6343 0.0000 -14 1 1 18.1401 0.8703 16.5885 0.0000 -13 1 1 5.2316 2.1701 -2.9612 0.0000 -12 1 1 4.0904 2.7759 -3.9201 0.0000 -11 1 1 16.1653 0.7647 -15.7991 0.0000 -10 1 1 31.4816 0.6370 -30.1095 0.0000 -9 1 1 39.4014 0.6841 39.7924 0.0000 -8 1 1 3.3923 2.1075 -5.1348 0.0000 -7 1 1 102.5446 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0.7991 49.7090 0.0000 -8 2 1 44.7926 0.7285 44.8393 0.0000 -7 2 1 50.8069 0.7996 -52.1148 0.0000 -6 2 1 49.5367 0.7330 49.7316 0.0000 -5 2 1 123.1663 1.1758 -126.0974 0.0000 -4 2 1 15.4168 0.3486 -15.2429 0.0000 -3 2 1 99.6944 0.9120 100.7633 0.0000 -2 2 1 2.4119 1.1849 0.5801 0.0000 -1 2 1 106.1655 0.7861 99.4470 0.0000 0 2 1 77.6792 0.8483 80.8417 0.0000 1 2 1 2.6403 1.4135 -1.5785 0.0000 2 2 1 125.9201 1.0955 128.5013 0.0000 3 2 1 111.7682 1.1163 -114.5189 0.0000 4 2 1 24.4225 0.4731 25.5638 0.0000 5 2 1 5.2185 1.1123 -6.7443 0.0000 6 2 1 10.2978 0.6566 -8.7371 0.0000 7 2 1 44.2682 0.7467 45.6901 0.0000 8 2 1 19.0940 0.5660 19.3365 0.0000 9 2 1 18.7459 0.6446 19.6527 0.0000 10 2 1 37.2649 0.6654 38.0847 0.0000 11 2 1 10.1493 1.1599 -10.5433 0.0000 12 2 1 13.7789 0.9771 14.5408 0.0000 13 2 1 9.3783 1.3391 -8.7706 0.0000 14 2 1 2.0712 2.9210 1.3421 0.0000 -14 3 1 11.3501 1.2266 11.6363 0.0000 -13 3 1 30.5152 0.7077 30.1075 0.0000 -12 3 1 0.0000 2.7223 -3.5751 0.0000 -11 3 1 59.8874 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