#------------------------------------------------------------------------------ #$Date: 2012-02-04 18:30:22 +0200 (Sat, 04 Feb 2012) $ #$Revision: 32116 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/4313232.hkl $ #------------------------------------------------------------------------------ # # 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_4313232 loop_ _publ_author_name 'Robert E. Dinnebier' 'Sascha Vensky' 'Martin Panth\"ofer' 'Martin Jansen' _publ_contact_author ; Martin Jansen Max-Planck f\"ur Festk\"orperforschung Heisenbergstrasse 1 70569 Stuttgart Deutschland ; _publ_contact_author_email m.jansen@fkf.mpg.de _publ_contact_author_fax '049 711 689-1502' _publ_contact_author_phone '049 711 689-1500' _publ_section_title ; Crystal and Molecular Structures of Alkali Oxalates: First Proof of a Staggered Oxalate Anion in the Solid State ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 1499 _journal_page_last 1507 _journal_volume 42 _journal_year 2003 _chemical_formula_sum 'C2 O4 Rb2' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.0 _cell_angle_beta 98.0158(11) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 6.32761(13) _cell_length_b 10.45477(20) _cell_length_c 8.21743(15) _cell_volume 538.302(18) loop_ _pd_refln_index_h _pd_refln_index_k _pd_refln_index_l _pd_refln_phase_id _refln_observed_status _refln_F_squared_calc _refln_F_squared_meas _refln_phase_calc _pd_refln_i100_meas 0 1 1 2 o 143.214 141.449 0.00 0.96 1 0 0 2 o 2.530 47.049 180.00 0.00 2 0 0 1 o 29.007 1.886 180.00 0.04 1 1 0 1 o 1184.560 1251.612 0.00 2.81 1 1 0 2 o 718.201 707.728 180.00 3.55 0 2 0 2 o 85.270 94.408 180.00 0.18 1 1 -1 2 o 1706.158 1837.616 180.00 6.98 0 2 1 2 o 1925.251 1978.252 180.00 6.83 1 1 1 2 o 1100.231 589.822 0.00 3.76 2 1 0 1 o 2890.977 2364.669 180.00 4.63 0 0 2 2 o 179.888 44.326 0.00 0.29 1 2 0 2 o 479.830 161.440 0.00 1.57 0 1 2 2 o 1936.346 1515.815 180.00 5.91 1 2 -1 2 o 7767.624 6699.868 0.00 22.39 1 0 -2 2 o 22625.764 20296.854 180.00 31.90 0 0 1 1 o 2851.675 2149.755 180.00 1.76 1 2 1 2 o 5774.665 5522.792 0.00 14.98 1 1 -2 2 o 8964.601 9066.808 180.00 22.98 3 1 0 1 o 6391.300 5980.326 180.00 6.90 1 0 2 2 o 9055.669 8682.994 0.00 10.60 0 2 2 2 o 16668.391 16127.494 180.00 39.18 0 3 1 2 o 9912.661 9848.533 0.00 23.36 0 2 0 1 o 2889.467 2728.158 0.00 1.52 2 0 0 2 o 55446.71 53701.33 180.00 63.00 1 1 2 2 o 25569.035 24141.244 180.00 56.60 1 3 0 2 o 45727.82 45201.34 0.00 100.00 2 0 1 1 o 4638.458 4583.002 0.00 4.74 1 2 0 1 o 5062.660 5211.826 180.00 5.00 1 1 1 1 o 5820.069 5995.227 180.00 11.67 2 1 0 2 o 3566.345 4019.961 0.00 7.60 1 2 -2 2 o 406.556 471.955 0.00 0.93 2 1 -1 2 o 1893.385 2396.688 180.00 3.93 1 3 -1 2 o 26.910 35.902 180.00 0.05 4 0 0 1 o 9646.505 7653.194 180.00 4.38 1 3 1 2 o 30.514 17.335 180.00 0.06 2 2 0 1 o 1060.505 955.300 180.00 0.95 2 1 1 1 o 4018.685 3921.798 0.00 7.00 1 2 2 2 o 1379.857 1306.168 0.00 2.59 2 1 1 2 o 501.434 613.794 0.00 0.97 2 2 0 2 o 9.655 13.028 180.00 0.04 2 0 -2 2 o 11636.388 12466.360 180.00 10.80 2 2 -1 2 o 19626.420 20029.168 180.00 35.75 0 3 2 2 o 15918.463 16219.723 180.00 28.66 0 1 3 2 o 22899.717 22768.883 180.00 41.04 0 4 0 2 o 3583.359 4021.728 180.00 3.30 2 1 -2 2 o 79.869 95.767 0.00 0.14 4 1 0 1 o 4032.366 3563.530 0.00 3.28 1 1 -3 2 o 346.292 387.180 0.00 0.62 1 3 -2 2 o 1884.894 1961.449 0.00 3.24 0 4 1 2 o 5764.102 5560.992 180.00 9.60 2 2 1 2 o 7150.405 6689.708 0.00 11.76 1 4 0 2 o 479.038 467.089 180.00 0.77 0 2 3 2 o 2081.831 2047.147 180.00 3.37 3 2 0 1 o 470.088 464.505 180.00 0.34 3 1 1 1 o 7846.174 7746.422 0.00 11.48 2 2 -2 2 o 7087.806 6599.316 0.00 11.04 1 3 2 2 o 26.468 26.601 0.00 0.04 0 2 1 1 o 1458.108 1402.222 180.00 1.04 1 4 -1 2 o 1403.863 1465.311 180.00 2.16 1 2 -3 2 o 1956.534 2031.115 180.00 2.99 2 0 2 2 o 766.980 660.003 180.00 0.58 2 3 0 2 o 86.675 74.088 0.00 0.14 1 1 3 2 o 224.420 218.330 0.00 0.37 1 2 1 1 o 5270.079 5340.392 0.00 7.33 2 3 -1 2 o 5443.123 5423.651 180.00 8.19 1 4 1 2 o 6690.508 6122.297 180.00 10.02 2 1 2 2 o 4721.787 4365.041 0.00 7.02 4 0 1 1 o 4991.441 4392.194 0.00 3.27 0 4 2 2 o 5504.665 5025.258 0.00 7.77 2 3 1 2 o 4894.811 4676.094 180.00 6.82 2 2 1 1 o 5.269 5.276 180.00 0.01 2 1 -3 2 o 15096.376 15175.449 0.00 20.94 1 2 3 2 o 1341.628 1350.315 180.00 1.85 0 3 3 2 o 3059.706 3057.115 0.00 4.11 2 2 2 2 o 15492.796 15805.164 0.00 20.97 1 4 -2 2 o 1048.942 1065.484 0.00 1.41 2 3 -2 2 o 17407.238 17503.266 180.00 23.31 5 1 0 1 o 91.949 92.339 0.00 0.06 1 3 -3 2 o 2776.528 2986.884 180.00 3.72 3 0 0 2 o 432.976 518.896 0.00 0.29 4 2 0 1 o 2594.991 2769.469 180.00 1.61 4 1 1 1 o 7.420 7.691 180.00 0.01 3 1 -1 2 o 1087.167 1724.708 0.00 1.39 3 1 0 2 o 691.177 1030.069 0.00 0.88 1 3 0 1 o 264.927 471.228 180.00 0.17 2 2 -3 2 o 916.039 955.746 180.00 1.12 0 0 4 2 o 1961.036 2044.123 0.00 1.27 1 4 2 2 o 2053.683 2096.423 180.00 2.62 0 5 1 2 o 11423.852 11576.386 180.00 14.29 1 0 -4 2 o 1.814 1.832 180.00 0.00 2 4 0 2 o -0.050 0.054 180.00 0.00 0 1 4 2 o 6178.583 6472.192 0.00 7.65 3 2 1 1 o 452.799 592.761 0.00 0.52 2 4 -1 2 o 62.188 68.088 180.00 0.07 1 5 0 2 o 92.230 100.549 0.00 0.10 1 1 -4 2 o 8386.352 9156.216 180.00 10.31 3 0 -2 2 o 14609.428 14353.763 0.00 8.80 1 3 3 2 o 0.958 1.038 0.00 0.00 2 3 0 1 o 7511.846 7924.099 180.00 4.23 1 5 -1 2 o 6297.638 6794.882 0.00 7.51 3 2 -1 2 o 4405.245 4681.416 180.00 5.17 3 2 0 2 o 2472.799 2634.314 180.00 2.93 3 1 -2 2 o 2017.374 2152.292 0.00 2.37 2 3 2 2 o 6108.828 6580.279 0.00 7.41 3 1 1 2 o 3409.852 3788.064 180.00 3.94 2 4 1 2 o 5196.915 5709.908 0.00 6.01 1 5 1 2 o 1553.020 1690.986 180.00 1.76 0 2 4 2 o 6409.668 6699.416 180.00 7.44 2 1 3 2 o 9118.673 9696.413 0.00 10.57 1 2 -4 2 o 3286.254 3537.298 0.00 3.71 0 4 3 2 o 714.535 766.722 0.00 0.83 6 0 0 1 o 4213.539 4385.189 0.00 1.12 2 4 -2 2 o 0.984 2.183 180.00 0.00 2 3 -3 2 o 1211.398 1488.771 180.00 1.36 1 0 4 2 o 534.834 561.128 180.00 0.28 0 5 2 2 o 1211.918 1271.940 180.00 1.39 1 4 -3 2 o 14634.371 16332.847 180.00 16.45 3 2 -2 2 o 559.331 632.320 180.00 0.64 3 2 1 2 o 1011.548 1203.067 180.00 1.09 1 1 4 2 o 3199.232 3685.423 180.00 3.43 2 0 -4 2 o 909.987 1372.704 0.00 0.52 5 2 0 1 o 2902.196 3135.471 0.00 1.47 5 1 1 1 o 23.535 26.738 0.00 0.03 3 3 0 1 o 179.912 200.677 0.00 0.09 1 5 -2 2 o 1244.353 1480.141 180.00 1.39 4 2 1 1 o 17.221 19.285 0.00 0.01 2 2 3 2 o 605.952 611.043 180.00 0.68 2 1 -4 2 o 6898.286 7417.751 0.00 7.48 0 0 2 1 o 14643.536 13646.879 0.00 3.78 3 3 -1 2 o 531.636 562.215 0.00 0.56 3 3 0 2 o 11104.346 11865.487 180.00 11.94 6 1 0 1 o 2151.983 2319.548 0.00 1.11 1 3 1 1 o 99.987 104.382 180.00 0.11 3 0 2 2 o 1521.058 1933.827 180.00 0.83 0 3 4 2 o 1352.248 1538.481 0.00 1.42 1 4 3 2 o 11136.542 12559.618 180.00 11.58 3 1 -3 2 o 9.596 10.522 0.00 0.01 1 5 2 2 o 434.043 476.691 180.00 0.44 1 2 4 2 o 1838.681 2025.392 180.00 1.91 1 3 -4 2 o 21.128 24.672 180.00 0.02 0 6 0 2 o 5362.715 6278.751 180.00 2.81 2 4 2 2 o 1733.220 1954.948 180.00 1.75 2 5 0 2 o 237.889 269.311 0.00 0.25 2 5 -1 2 o 8059.606 8776.581 0.00 8.24 3 1 2 2 o 5509.171 6105.947 0.00 5.63 2 2 -4 2 o 3767.625 4201.103 0.00 3.88 3 3 -2 2 o 841.660 1098.569 180.00 0.88 2 3 1 1 o 2401.803 2571.412 0.00 2.24 3 3 1 2 o 1012.509 1702.308 0.00 1.04 2 0 2 1 o -0.125 0.081 180.00 0.00 0 6 1 2 o 333.441 646.275 180.00 0.36 1 1 2 1 o 251.832 324.372 0.00 0.22 2 4 -3 2 o 164.848 229.637 0.00 0.15 3 2 -3 2 o 1613.295 1921.250 0.00 1.62 2 3 3 2 o 2223.229 2557.993 180.00 2.21 1 6 0 2 o 3.960 4.211 180.00 0.00 2 5 1 2 o 4443.546 4908.881 0.00 4.35 3 2 2 2 o 1435.714 1741.249 180.00 1.41 4 3 0 1 o 1325.212 1388.837 0.00 0.61 1 6 -1 2 o 3203.617 4002.078 0.00 3.12 0 5 3 2 o 192.156 248.572 0.00 0.20 6 0 1 1 o 2000.870 2498.782 180.00 0.90 2 5 -2 2 o 489.771 902.315 180.00 0.48 2 1 2 1 o 572.892 632.462 180.00 0.51 1 3 4 2 o 1157.038 1359.027 0.00 1.17 1 5 -3 2 o 1382.430 1528.779 0.00 1.32 3 4 -1 2 o 238.859 271.927 0.00 0.25 1 6 1 2 o 4568.082 5417.561 0.00 4.42 3 4 0 2 o 1681.095 2030.220 0.00 1.65 5 2 1 1 o 3959.740 4274.286 180.00 3.55 2 3 -4 2 o 75.270 275.596 0.00 0.07 3 3 1 1 o 0.205 0.225 180.00 0.00 1 1 -5 2 o 1536.081 1955.221 0.00 1.38 0 1 5 2 o 182.529 227.421 0.00 0.17 2 0 4 2 o 2418.773 3053.088 180.00 1.15 0 4 4 2 o 987.148 1245.676 0.00 0.90 0 6 2 2 o 598.578 744.085 0.00 0.54 1 4 -4 2 o 2106.808 2798.572 180.00 1.97 6 2 0 1 o 642.095 768.745 0.00 0.28 6 1 1 1 o 25.894 31.393 0.00 0.03 2 1 4 2 o 1599.906 1775.350 180.00 1.50 3 3 -3 2 o 837.528 937.470 0.00 0.76 3 4 -2 2 o 282.171 274.517 180.00 0.26 1 6 -2 2 o 2424.203 2288.440 0.00 2.22 3 3 2 2 o 5.535 4.982 180.00 0.01 3 0 -4 2 o 566.373 525.407 0.00 0.26 1 5 3 2 o 76.220 71.323 180.00 0.07 3 4 1 2 o 1534.034 1450.049 0.00 1.41 4 0 0 2 o 15928.947 15125.952 0.00 7.44 3 1 2 1 o 1659.720 1628.717 180.00 1.40 4 1 -1 2 o 1717.038 1664.589 0.00 1.58 1 2 -5 2 o 1098.590 1060.319 0.00 0.99 0 4 0 1 o 718.013 652.391 180.00 0.15 2 5 2 2 o 819.757 794.367 0.00 0.76 0 2 5 2 o 1513.463 1478.922 0.00 1.40 3 1 -4 2 o 1578.988 1545.373 0.00 1.41 0 2 2 1 o 842.211 793.493 0.00 0.36 4 1 0 2 o 5404.727 5551.153 180.00 4.98 2 4 3 2 o 30.045 31.248 180.00 0.03 7 1 0 1 o 1237.417 1171.466 0.00 0.51 1 4 0 1 o 1129.966 1086.860 180.00 0.47 1 2 2 1 o 1537.350 1482.727 180.00 1.28 3 1 3 2 o 239.516 275.993 0.00 0.22 2 2 4 2 o 2602.586 2975.152 0.00 2.31 4 0 -2 2 o 668.107 762.432 0.00 0.30 1 6 2 2 o 3272.727 3685.202 180.00 2.96 2 6 0 2 o 6163.761 6352.469 0.00 5.60 5 3 0 1 o 23.451 27.122 0.00 0.01 4 1 -2 2 o 296.337 292.750 180.00 0.26 2 5 -3 2 o 300.015 295.141 180.00 0.27 2 1 -5 2 o 15.822 15.556 180.00 0.01 2 6 -1 2 o 198.993 196.544 180.00 0.17 1 4 4 2 o 1373.480 1354.976 0.00 1.21 4 2 -1 2 o 2793.024 2898.916 0.00 2.46 4 3 1 1 o 1269.143 1319.119 180.00 1.05 4 0 2 1 o 2337.763 2331.039 180.00 0.97 1 1 5 2 o 3378.906 3649.124 180.00 3.00 3 2 -4 2 o 3321.103 3824.476 180.00 2.90 2 4 0 1 o 149.584 148.441 0.00 0.06 4 2 0 2 o 36.642 45.779 180.00 0.03 2 4 -4 2 o 1560.560 2319.636 180.00 1.36 2 2 2 1 o 307.515 326.717 180.00 0.26 3 2 3 2 o 19.827 57.246 0.00 0.01 4 1 1 2 o 105.667 159.965 180.00 0.09 3 5 -1 2 o 6522.656 7186.866 180.00 5.67 2 6 1 2 o 299.127 322.917 180.00 0.26 3 5 0 2 o 314.893 332.374 180.00 0.27 1 3 -5 2 o 478.207 502.529 180.00 0.40 0 3 5 2 o 1781.230 1805.661 0.00 1.56 4 2 -2 2 o 177.816 181.807 180.00 0.15 2 2 -5 2 o 250.807 259.148 0.00 0.21 3 4 -3 2 o 4895.583 5131.951 0.00 4.18 0 7 1 2 o 669.841 698.671 0.00 0.57 4 1 2 1 o 1141.855 1207.229 0.00 0.94 0 6 3 2 o 491.718 489.517 180.00 0.42 1 2 5 2 o 2839.722 2759.029 0.00 2.42 6 2 1 1 o 213.285 217.917 180.00 0.17 3 4 2 2 o 1637.445 1601.791 0.00 1.42 2 3 4 2 o 4134.766 4037.882 180.00 3.57 2 6 -2 2 o 406.140 396.286 180.00 0.35 0 5 4 2 o 1012.086 982.371 0.00 0.87 1 7 0 2 o 4576.888 4563.733 180.00 3.94 1 5 -4 2 o 43.248 43.267 180.00 0.03 1 6 -3 2 o 3626.736 3650.227 0.00 3.11 3 4 0 1 o 254.217 256.040 180.00 0.10 4 2 1 2 o 494.045 485.258 180.00 0.40 3 2 2 1 o 113.439 137.156 180.00 0.09 4 3 -1 2 o 1490.631 1364.001 0.00 1.29 1 7 -1 2 o 184.646 168.791 0.00 0.15 3 5 -2 2 o 196.525 185.679 0.00 0.17 0 4 1 1 o 1922.610 1819.010 0.00 0.76 4 1 -3 2 o 3464.679 3573.704 180.00 2.93 3 3 -4 2 o 378.631 403.152 0.00 0.30 3 5 1 2 o 311.814 365.829 0.00 0.25 4 3 0 2 o 273.053 333.252 180.00 0.25 7 2 0 1 o 458.892 472.103 180.00 0.18 7 1 1 1 o 2607.151 2792.557 180.00 2.04 1 4 1 1 o 1175.212 1380.791 0.00 0.91 1 7 1 2 o 1299.851 1898.228 180.00 1.05 3 3 3 2 o 25.648 73.720 180.00 0.03 2 5 3 2 o 16.697 40.374 0.00 0.01 5 3 1 1 o 12.499 25.518 0.00 0.01 4 3 -2 2 o 8236.127 8192.562 0.00 6.76 2 3 -5 2 o 483.939 482.898 180.00 0.40 1 6 3 2 o 4181.240 4173.196 0.00 3.46 8 0 0 1 o 200.716 211.257 0.00 0.04 0 7 2 2 o 968.345 964.397 0.00 0.79 4 0 2 2 o 235.497 254.440 180.00 0.10 1 3 5 2 o 867.572 963.169 0.00 0.73 2 6 2 2 o 2448.249 2755.715 180.00 2.01 4 2 -3 2 o 4302.642 4896.230 0.00 3.56 6 3 0 1 o 1025.819 1078.599 0.00 0.39 4 1 2 2 o 2046.396 2133.097 180.00 1.66 2 4 1 1 o 71.176 80.115 180.00 0.05 1 4 -5 2 o 140.864 141.034 180.00 0.11 1 5 4 2 o 607.496 665.551 180.00 0.50 1 7 -2 2 o 225.799 221.551 180.00 0.19 0 4 5 2 o 5930.313 5832.288 0.00 4.81 4 3 1 2 o 519.877 522.403 0.00 0.41 2 5 -4 2 o 723.590 645.827 0.00 0.59 2 4 4 2 o 949.555 863.201 180.00 0.76 3 1 -5 2 o 3231.017 2944.723 180.00 2.58 2 6 -3 2 o 2835.110 2575.501 180.00 2.32 1 0 -6 2 o 1177.837 1035.089 180.00 0.47 3 0 4 2 o 3998.909 3507.765 0.00 1.61 5 1 2 1 o 40.572 36.775 0.00 0.03 8 1 0 1 o 156.326 125.811 180.00 0.06 4 4 0 1 o 355.700 267.624 0.00 0.13 4 2 2 1 o 1085.019 1019.841 180.00 0.83 2 1 5 2 o 299.571 273.262 180.00 0.24 0 0 6 2 o 12671.031 11686.993 0.00 5.10 3 5 -3 2 o 3759.651 3570.201 180.00 2.99 1 7 2 2 o 6.614 6.331 180.00 0.01 1 1 -6 2 o 221.816 213.852 0.00 0.19 3 1 4 2 o 3597.435 3484.508 0.00 2.87 4 4 -1 2 o 5.641 5.511 180.00 0.00 4 2 2 2 o 4200.803 4071.358 180.00 3.34 2 7 0 2 o 26.500 25.723 180.00 0.02 1 3 2 1 o 219.716 189.122 180.00 0.17 3 5 2 2 o 1171.898 1142.803 0.00 0.94 3 4 -4 2 o 2015.724 1961.994 0.00 1.61 0 1 6 2 o 1390.191 1322.576 0.00 1.10 4 4 0 2 o 338.193 310.442 180.00 0.28 2 7 -1 2 o 48.429 44.146 180.00 0.04 3 6 -1 2 o 2033.193 1806.666 180.00 1.62 3 6 0 2 o 1084.816 973.288 0.00 0.87 4 3 -3 2 o 73.592 67.595 0.00 0.06 3 4 3 2 o 7437.871 6799.561 0.00 5.83 3 4 1 1 o 51.917 51.372 0.00 0.04 3 2 -5 2 o 189.928 171.966 180.00 0.15 4 0 -4 2 o 1005.033 903.468 180.00 0.39 4 4 -2 2 o 264.056 229.521 0.00 0.21 4 1 -4 2 o 4475.655 3932.844 180.00 3.51 2 2 5 2 o 1730.687 1514.763 180.00 1.38 0 6 4 2 o 1383.793 1222.545 0.00 1.09 2 4 -5 2 o 8761.910 7766.197 0.00 6.88 7 2 1 1 o 90.857 76.508 0.00 0.06 1 2 -6 2 o 2128.499 1878.816 0.00 1.67 3 2 4 2 o 260.674 230.128 0.00 0.20 2 3 2 1 o 3004.241 2763.497 180.00 2.20 1 6 -4 2 o 1550.998 1319.998 180.00 1.20 2 7 1 2 o 1124.097 938.701 180.00 0.87 1 4 5 2 o 628.295 522.333 180.00 0.50 2 0 -6 2 o 8383.228 7162.266 180.00 3.30 0 2 6 2 o 6.485 5.335 0.00 0.01 0 7 3 2 o 9344.322 8099.220 0.00 7.27 0 8 0 2 o 2631.371 2273.948 180.00 1.01 3 6 -2 2 o 2639.277 2264.371 180.00 2.04 2 7 -2 2 o 1845.614 1621.351 0.00 1.43 2 1 -6 2 o 3709.937 3285.079 0.00 2.88 8 0 1 1 o 140.283 120.781 180.00 0.05 3 6 1 2 o 1852.960 1668.070 180.00 1.43 4 4 1 2 o 6342.081 5710.335 180.00 4.91 1 7 -3 2 o 214.167 191.946 180.00 0.16 4 3 2 2 o 225.110 204.560 180.00 0.18 6 3 1 1 o 454.895 384.690 180.00 0.32 4 2 -4 2 o 1463.909 1481.441 180.00 1.13 6 0 2 1 o 1660.834 1514.968 0.00 0.59 2 6 3 2 o 17.960 17.184 0.00 0.01 0 8 1 2 o 2618.845 2413.331 0.00 2.02 1 0 6 2 o 637.500 538.669 0.00 0.24 1 5 -5 2 o 5.660 4.441 0.00 0.01 0 5 5 2 o 3563.912 3115.984 180.00 2.72 3 3 -5 2 o 2299.581 2006.002 0.00 1.78 5 4 0 1 o 201.406 170.083 0.00 0.07 1 8 0 2 o 1.311 1.067 0.00 0.00 1 1 6 2 o 408.051 319.523 180.00 0.32 5 2 2 1 o 1210.167 988.276 0.00 0.85 3 3 2 1 o 96.620 81.393 0.00 0.07 8 2 0 1 o 500.365 425.088 0.00 0.19 8 1 1 1 o 1326.828 1169.826 0.00 0.96 2 5 4 2 o 1025.881 856.283 180.00 0.79 4 4 1 1 o 854.266 767.124 180.00 0.61 2 2 -6 2 o 235.936 196.949 180.00 0.18 2 3 5 2 o 1447.518 1212.795 180.00 1.11 4 1 3 2 o 3123.914 2665.414 180.00 2.38 1 6 4 2 o 2451.227 2094.458 0.00 1.86 1 3 -6 2 o 6238.187 5332.055 0.00 4.77 3 3 4 2 o 688.658 588.834 180.00 0.53 1 8 -1 2 o 4154.497 3487.047 180.00 3.15 7 3 0 1 o 130.655 106.058 180.00 0.05 6 1 2 1 o 1156.993 967.871 0.00 0.84 4 4 -3 2 o 381.613 322.842 180.00 0.29 0 3 6 2 o 194.056 173.992 180.00 0.14 1 7 3 2 o 318.064 284.081 0.00 0.25 2 6 -4 2 o 1236.075 1201.318 180.00 0.92 4 5 -1 2 o 3047.859 2974.890 180.00 2.27 1 8 1 2 o 1934.022 1908.774 180.00 1.42 2 7 2 2 o 633.533 636.562 180.00 0.49 5 1 -1 2 o 131.274 139.888 180.00 0.10 3 5 -4 2 o 460.495 499.156 0.00 0.34 4 5 0 2 o 146.168 177.523 180.00 0.11 5 0 0 2 o 23.672 28.031 180.00 0.01 1 2 6 2 o 415.460 441.789 180.00 0.31 5 0 -2 2 o 6164.856 6063.054 180.00 2.27 3 5 3 2 o 732.112 743.689 180.00 0.55 4 3 -4 2 o 41.321 44.158 0.00 0.03 3 6 -3 2 o 558.161 637.539 180.00 0.41 4 2 3 2 o 886.349 1028.095 0.00 0.66 5 1 0 2 o 1.141 1.398 0.00 0.00 0 8 2 2 o 135.039 156.822 180.00 0.10 1 5 0 1 o 82.479 72.211 180.00 0.03 5 1 -2 2 o 91.447 85.721 180.00 0.07 3 6 2 2 o 890.298 836.666 0.00 0.66 4 5 -2 2 o 155.269 147.202 0.00 0.11 2 7 -3 2 o 5285.521 5007.318 180.00 3.95 2 5 -5 2 o 509.364 482.952 0.00 0.37 4 4 2 2 o 1523.831 1455.609 0.00 1.13 1 5 5 2 o 269.126 267.082 0.00 0.20 1 8 -2 2 o 676.087 720.367 0.00 0.49 5 2 -1 2 o 1300.858 1454.481 0.00 0.94 2 3 -6 2 o 32.845 41.298 180.00 0.02 4 3 2 1 o 496.790 493.810 0.00 0.34 3 4 -5 2 o 24.668 29.456 0.00 0.02 9 1 0 1 o 350.118 514.779 180.00 0.12 4 5 1 2 o 1500.650 1573.148 180.00 1.11 5 2 0 2 o 1306.944 1361.017 0.00 0.95 2 5 0 1 o 174.860 393.373 180.00 0.06 3 0 -6 2 o 339.936 337.991 0.00 0.12 3 7 -1 2 o 54.359 51.195 0.00 0.04 3 7 0 2 o 1581.204 1483.827 0.00 1.17 5 2 -2 2 o 536.179 494.966 0.00 0.41 2 4 5 2 o 2493.578 2208.953 180.00 1.86 1 8 2 2 o 64.078 55.705 180.00 0.04 1 4 -6 2 o 423.194 363.852 180.00 0.31 3 4 4 2 o 804.875 690.786 180.00 0.60 3 1 -6 2 o 81.628 71.025 180.00 0.06 1 3 6 2 o 4927.497 4278.088 0.00 3.62 4 1 -5 2 o 8.315 7.160 180.00 0.01 5 4 1 1 o 2530.014 2387.055 180.00 1.77 2 8 0 2 o 2706.385 2301.570 0.00 2.02 5 1 1 2 o 1378.279 1184.538 0.00 0.99 0 7 4 2 o 85.716 77.779 180.00 0.06 0 4 6 2 o 414.488 375.814 180.00 0.31 8 2 1 1 o 125.923 102.217 0.00 0.09 4 3 3 2 o 836.078 817.597 0.00 0.61 2 8 -1 2 o 1919.222 1888.745 0.00 1.40 3 1 5 2 o 513.096 685.801 0.00 0.37 1 7 -4 2 o 55.565 58.538 0.00 0.04 5 1 -3 2 o 44.147 57.855 180.00 0.03 6 4 0 1 o 418.934 339.867 180.00 0.14 0 0 3 1 o 74.225 63.317 180.00 0.01 7 3 1 1 o 4.339 3.722 180.00 0.00 6 2 2 1 o 308.650 294.840 0.00 0.21 1 6 -5 2 o 1024.676 959.476 0.00 0.76 3 7 -2 2 o 241.573 225.156 0.00 0.18 4 5 -3 2 o 663.996 587.974 0.00 0.49 5 3 -1 2 o 953.048 833.275 180.00 0.70 0 6 5 2 o 468.363 409.992 180.00 0.34 4 4 -4 2 o 212.620 179.929 0.00 0.15 3 7 1 2 o 2103.691 1733.563 0.00 1.52 3 2 -6 2 o 2194.188 1811.493 180.00 1.61 2 0 6 2 o 8538.342 7053.696 180.00 3.15 4 2 -5 2 o 624.447 518.876 180.00 0.47 2 8 1 2 o 436.657 367.215 180.00 0.31 5 2 1 2 o 448.352 374.920 0.00 0.34 2 6 4 2 o 147.176 126.496 180.00 0.10 3 5 0 1 o 2382.350 2257.830 0.00 0.82 2 7 3 2 o 6442.842 5825.297 180.00 4.73 5 3 0 2 o 2654.675 2409.277 0.00 1.94 2 1 6 2 o 96.050 88.671 180.00 0.07 0 8 3 2 o 36.622 34.418 0.00 0.02 5 3 -2 2 o 147.938 146.858 0.00 0.11 0 4 2 1 o 253.374 207.545 180.00 0.08 3 2 5 2 o 1142.306 1132.547 180.00 0.80 2 8 -2 2 o 21.640 21.389 0.00 0.01 2 4 -6 2 o 464.271 455.764 0.00 0.35 5 2 -3 2 o 979.047 945.866 180.00 0.72 4 6 -1 2 o 1049.668 960.202 0.00 0.77 1 8 -3 2 o 302.191 276.031 0.00 0.23 7 1 2 1 o 420.354 363.901 0.00 0.27 1 5 1 1 o 1229.464 1043.437 0.00 0.85 1 4 2 1 o 406.454 372.696 180.00 0.27 2 0 3 1 o 711.956 655.345 0.00 0.25 3 6 -4 2 o 888.698 942.154 0.00 0.65 1 1 3 1 o 823.613 774.397 180.00 0.57 1 1 -7 2 o 62.566 63.407 180.00 0.04 4 0 4 2 o 1585.742 1572.833 0.00 0.58 4 6 0 2 o 1101.911 1077.524 180.00 0.80 1 7 4 2 o 10.517 9.964 180.00 0.01 4 5 2 2 o 377.196 312.098 180.00 0.28 3 6 3 2 o 1775.972 1801.205 180.00 1.29 5 3 2 1 o 17.190 14.869 0.00 0.01 4 1 4 2 o 133.276 163.569 0.00 0.10 8 3 0 1 o 1490.910 1339.608 180.00 0.51 2 2 6 2 o 45.042 75.699 0.00 0.03 2 7 -4 2 o 79.861 149.150 180.00 0.06 1 4 6 2 o 42.656 82.938 0.00 0.03 0 1 7 2 o 29.893 64.216 0.00 0.02 5 0 2 2 o 46.866 89.567 180.00 0.02 9 2 0 1 o 640.789 505.319 180.00 0.21 3 5 -5 2 o 4.327 6.732 180.00 0.00 4 6 -2 2 o 40.026 61.727 180.00 0.03 9 1 1 1 o 348.927 264.443 0.00 0.23 2 6 -5 2 o 521.314 707.102 180.00 0.36 2 5 1 1 o 20.429 15.819 0.00 0.01 4 4 3 2 o 28.132 34.457 0.00 0.02 0 9 1 2 o 685.931 790.737 180.00 0.50 3 3 -6 2 o 1390.425 1542.569 180.00 1.00 2 4 2 1 o 55.404 49.866 0.00 0.04 4 3 -5 2 o 22.516 24.016 0.00 0.02 2 1 3 1 o 408.563 486.405 0.00 0.28 1 6 5 2 o 1029.712 1074.717 0.00 0.74 5 1 2 2 o 2267.110 2387.396 180.00 1.65 5 3 1 2 o 284.081 300.195 180.00 0.20 2 5 5 2 o 2449.910 2619.872 0.00 1.75 1 8 3 2 o 19.497 20.929 0.00 0.01 1 2 -7 2 o 477.792 516.552 0.00 0.33 3 7 -3 2 o 438.508 481.029 0.00 0.32 1 5 -6 2 o 0.979 1.110 0.00 0.00 3 5 4 2 o 5.728 6.392 0.00 0.00 1 9 0 2 o 86.196 106.432 180.00 0.06 5 0 -4 2 o 358.954 468.881 180.00 0.13 2 8 2 2 o 8.209 10.067 0.00 0.00 3 7 2 2 o 14.451 17.465 180.00 0.01 5 4 -1 2 o 262.296 316.510 0.00 0.19 3 3 5 2 o 8.430 10.332 0.00 0.01 0 5 6 2 o 106.509 122.423 0.00 0.08 5 3 -3 2 o 404.479 455.665 180.00 0.29 4 5 0 1 o 167.694 167.569 0.00 0.06 4 2 4 2 o 718.833 807.125 180.00 0.51 4 6 1 2 o 305.562 340.769 0.00 0.21 2 1 -7 2 o 330.246 369.347 180.00 0.23 1 9 -1 2 o -0.012 0.002 180.00 0.00 0 2 7 2 o 1506.900 1643.849 180.00 1.08 5 1 -4 2 o 338.790 349.301 180.00 0.24 6 4 1 1 o 281.587 302.832 0.00 0.19 5 4 0 2 o 1129.550 1373.057 180.00 0.83 1 9 1 2 o 40.470 48.419 0.00 0.03 5 2 2 2 o 930.491 1172.240 0.00 0.67 5 4 -2 2 o 4.247 5.339 0.00 0.00 4 5 -4 2 o 79.149 115.116 180.00 0.05 2 8 -3 2 o 705.726 1059.764 0.00 0.50 2 3 6 2 o 226.620 459.318 0.00 0.16 3 5 1 1 o 241.389 221.658 180.00 0.15 3 4 2 1 o 90.041 108.793 180.00 0.06 3 1 3 1 o 801.181 964.630 0.00 0.54 0 9 2 2 o 656.623 886.909 0.00 0.47 10 0 0 1 o 2346.686 2613.313 180.00 0.40 2 2 -7 2 o 1390.329 1840.900 180.00 1.00 0 2 3 1 o 99.184 148.363 180.00 0.03 7 4 0 1 o 314.369 510.487 180.00 0.11 5 2 -4 2 o 1153.588 1261.068 0.00 0.83 4 6 -3 2 o 697.831 727.769 0.00 0.50 7 2 2 1 o 91.221 211.207 180.00 0.06 2 5 -6 2 o 231.069 235.740 0.00 0.17 1 3 -7 2 o 782.281 787.735 180.00 0.58 1 2 3 1 o 397.117 658.296 0.00 0.26 1 1 7 2 o 438.757 407.913 0.00 0.32 3 8 -1 2 o 1496.015 1376.628 0.00 1.07 3 8 0 2 o 293.464 263.275 180.00 0.22 1 9 -2 2 o 1559.333 1400.070 0.00 1.14 4 3 4 2 o 2333.737 2148.649 0.00 1.71 4 0 -6 2 o 1042.668 969.680 0.00 0.38 3 4 -6 2 o 760.064 714.592 0.00 0.56 4 4 -5 2 o 3794.122 3635.814 180.00 2.76 0 3 7 2 o 211.653 203.690 0.00 0.15 8 3 1 1 o 696.807 701.155 0.00 0.46 1 7 -5 2 o 3173.266 3109.369 180.00 2.32 8 0 2 1 o 77.159 76.952 0.00 0.03 5 4 1 2 o 531.204 531.034 180.00 0.39 0 7 5 2 o 90.374 90.901 0.00 0.06 10 1 0 1 o 25.467 23.132 0.00 0.01 0 8 4 2 o 37.922 40.413 180.00 0.03 4 0 3 1 o 591.978 512.612 0.00 0.20 4 1 -6 2 o 1716.158 2168.095 180.00 1.24 9 2 1 1 o 599.620 517.146 0.00 0.41 1 8 -4 2 o 11.701 17.404 0.00 0.01 1 5 6 2 o 73.625 106.551 0.00 0.05 6 3 2 1 o 515.638 453.807 0.00 0.35 5 3 2 2 o 203.004 277.075 180.00 0.15 3 4 5 2 o 122.683 159.260 0.00 0.09 2 2 3 1 o 7.562 6.992 180.00 0.01 2 7 4 2 o 333.628 422.087 0.00 0.24 5 4 -3 2 o 972.393 1162.151 180.00 0.71 4 5 3 2 o 13.049 15.503 0.00 0.01 1 9 2 2 o 1513.649 1759.326 0.00 1.08 1 2 7 2 o 294.695 291.892 0.00 0.21 4 6 2 2 o 1241.076 1096.281 0.00 0.91 3 8 -2 2 o 653.033 456.053 180.00 0.47 5 5 0 1 o 17.016 24.721 0.00 0.01 8 1 2 1 o 17.283 21.288 180.00 0.01 4 5 1 1 o 0.026 0.065 180.00 0.00 4 1 3 1 o 7.088 8.301 0.00 0.01 4 4 2 1 o 64.416 75.502 0.00 0.04 _reflns_number_observed 565 _reflns_limit_h_min 0 _reflns_limit_h_max 10 _reflns_limit_k_min 0 _reflns_limit_k_max 10 _reflns_limit_l_min -7 _reflns_limit_l_max 7 _reflns_d_resolution_high 1.090 _reflns_d_resolution_low 6.421 #===END