#------------------------------------------------------------------------------ #$Date: 2012-02-04 18:30:22 +0200 (Sat, 04 Feb 2012) $ #$Revision: 32116 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/4313234.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_4313234 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 Cs2 O4' _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 97.1388(4) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 6.62146(5) _cell_length_b 11.00379(9) _cell_length_c 8.61253(7) _cell_volume 622.654(9) 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 1 o 349.126 426.679 0.00 1.50 1 0 0 1 o 190.140 158.559 180.00 0.39 1 1 0 1 o 2465.503 2540.285 180.00 7.40 0 2 0 1 o 2242.176 1961.474 180.00 3.20 1 1 -1 1 o 5279.786 5902.866 180.00 12.24 0 2 1 1 o 9743.701 8896.142 180.00 19.68 1 1 1 1 o 6136.506 6716.387 0.00 11.69 0 0 2 1 o 3092.111 711.131 0.00 2.67 1 2 0 1 o 871.619 873.834 0.00 1.46 0 1 2 1 o 3303.271 3243.836 180.00 4.95 1 2 -1 1 o 22962.826 23255.793 0.00 33.14 1 0 -2 1 o 52699.13 54253.62 180.00 36.04 1 2 1 1 o 17258.625 17265.494 0.00 21.95 1 1 -2 1 o 28785.027 29580.299 180.00 35.18 1 0 2 1 o 17575.236 16835.248 0.00 9.58 0 2 2 1 o 40333.96 40051.10 180.00 43.44 0 3 1 1 o 21389.693 21222.086 0.00 22.98 2 0 0 1 o 129918.29 126075.66 180.00 66.31 1 1 2 1 o 58968.52 58887.16 180.00 58.69 1 3 0 1 o 103040.37 101832.98 0.00 100.00 2 1 0 1 o 11184.969 9389.656 0.00 10.49 1 2 -2 1 o 771.652 472.868 0.00 0.72 2 1 -1 1 o 4252.987 4252.604 180.00 3.81 1 3 -1 1 o 87.122 102.484 180.00 0.08 1 3 1 1 o 794.847 654.514 180.00 0.65 1 2 2 1 o 4040.761 3054.676 0.00 3.19 2 1 1 1 o 1589.692 1130.451 0.00 1.22 2 2 0 1 o 1111.162 409.787 0.00 0.84 0 3 2 1 o 34022.848 33428.602 180.00 24.97 2 0 -2 1 o 21166.639 21662.826 180.00 7.73 2 2 -1 1 o 41122.24 40995.95 180.00 29.85 0 1 3 1 o 52977.15 51431.64 180.00 38.18 0 4 0 1 o 8627.361 8538.661 180.00 3.09 2 1 -2 1 o 2055.949 31.644 0.00 1.41 1 1 -3 1 o 1273.143 728.924 0.00 0.85 1 3 -2 1 o 3625.057 3225.921 0.00 2.40 0 4 1 1 o 13607.257 12165.667 180.00 8.85 2 2 1 1 o 17019.721 16697.379 0.00 10.89 1 4 0 1 o 1263.405 1164.407 180.00 0.77 0 2 3 1 o 2868.351 2492.951 180.00 1.74 1 3 2 1 o 0.255 0.597 0.00 0.00 2 2 -2 1 o 18305.420 18897.078 0.00 10.67 1 4 -1 1 o 3971.908 4075.151 180.00 2.29 2 0 2 1 o 1817.954 1854.799 180.00 0.52 1 2 -3 1 o 4762.076 4575.583 180.00 2.72 2 3 0 1 o 6.276 3.833 0.00 0.00 1 1 3 1 o 36.468 11.159 0.00 0.02 2 3 -1 1 o 13295.119 12842.906 180.00 7.35 2 1 2 1 o 12247.490 12297.543 0.00 6.71 1 4 1 1 o 14889.783 14888.040 180.00 8.15 0 4 2 1 o 16542.404 15349.488 0.00 8.41 2 3 1 1 o 14871.797 13860.417 180.00 7.46 1 2 3 1 o 3938.727 3865.568 180.00 1.94 0 3 3 1 o 13274.923 13652.105 0.00 6.39 2 1 -3 1 o 34694.582 35540.41 0.00 16.69 2 2 2 1 o 40182.14 38849.71 0.00 19.28 1 4 -2 1 o 4763.257 4943.291 0.00 2.25 2 3 -2 1 o 44794.68 45805.43 180.00 20.88 1 3 -3 1 o 5982.138 5930.170 180.00 2.74 3 0 0 1 o 1447.584 1421.964 0.00 0.33 3 1 0 1 o 2452.935 1974.760 0.00 1.08 3 1 -1 1 o 3163.679 2663.720 0.00 1.39 1 4 2 1 o 6615.128 6489.608 180.00 2.88 0 0 4 1 o 9077.278 8846.983 0.00 1.97 0 5 1 1 o 37798.39 37295.22 180.00 16.34 2 2 -3 1 o 1649.847 2245.145 180.00 0.71 1 0 -4 1 o 132.126 260.262 0.00 0.03 2 4 0 1 o 111.322 224.265 0.00 0.05 0 1 4 1 o 17070.813 15064.273 0.00 7.15 1 5 0 1 o 60.249 54.933 0.00 0.02 2 4 -1 1 o 97.139 88.606 180.00 0.04 1 1 -4 1 o 26214.367 25643.725 180.00 10.72 1 3 3 1 o 31.124 35.412 0.00 0.01 3 0 -2 1 o 48354.03 48783.14 0.00 9.73 1 5 -1 1 o 20979.084 20990.967 0.00 8.37 2 3 2 1 o 12410.543 11688.113 0.00 4.94 3 2 0 1 o 8294.119 8266.233 180.00 3.27 3 2 -1 1 o 17181.871 16733.793 180.00 6.77 3 1 1 1 o 14573.845 13710.675 180.00 5.70 3 1 -2 1 o 7712.376 7301.394 0.00 3.00 2 4 1 1 o 21377.471 18880.252 0.00 8.24 1 5 1 1 o 8315.074 6990.720 180.00 3.20 2 1 3 1 o 26187.537 25827.613 0.00 9.96 0 2 4 1 o 19807.086 19261.564 180.00 7.49 0 4 3 1 o 2370.426 2332.378 0.00 0.89 1 2 -4 1 o 9911.224 9700.589 0.00 3.67 1 0 4 1 o 4784.183 4015.694 180.00 0.88 0 5 2 1 o 2848.238 2166.044 180.00 1.04 2 4 -2 1 o 723.021 506.619 180.00 0.26 2 3 -3 1 o 6119.087 6357.652 180.00 2.21 1 4 -3 1 o 47401.88 47674.51 180.00 17.05 1 1 4 1 o 16212.151 15356.102 180.00 5.77 3 2 1 1 o 3697.936 3467.816 180.00 1.31 3 2 -2 1 o 1820.160 1823.157 180.00 0.64 2 2 3 1 o 3325.671 2843.995 180.00 1.15 1 5 -2 1 o 3328.913 2836.990 180.00 1.15 2 0 -4 1 o 881.881 900.142 0.00 0.15 3 3 0 1 o 37089.74 35914.25 180.00 12.52 3 3 -1 1 o 2199.196 2057.039 0.00 0.74 2 1 -4 1 o 22287.143 22839.715 0.00 7.48 3 0 2 1 o 1634.400 1868.076 180.00 0.27 1 4 3 1 o 42462.54 40602.32 180.00 13.90 1 2 4 1 o 4943.102 4927.686 180.00 1.61 1 5 2 1 o 1501.321 1533.844 180.00 0.49 0 3 4 1 o 5628.628 5883.185 0.00 1.83 2 4 2 1 o 8308.625 8187.215 180.00 2.67 0 6 0 1 o 14819.406 14526.800 180.00 2.38 3 1 2 1 o 25875.027 23716.320 0.00 8.29 1 3 -4 1 o 0.634 0.603 0.00 0.00 2 5 0 1 o 447.208 438.690 0.00 0.14 3 1 -3 1 o 4.672 4.183 0.00 0.00 2 5 -1 1 o 31169.713 31387.408 0.00 9.80 2 2 -4 1 o 12363.020 12323.751 0.00 3.82 3 3 1 1 o 6069.246 5900.397 0.00 1.87 0 6 1 1 o 518.788 583.647 180.00 0.16 3 3 -2 1 o 2695.333 3056.229 180.00 0.83 2 3 3 1 o 8935.855 9615.866 180.00 2.70 1 6 0 1 o 47.679 65.923 180.00 0.01 2 4 -3 1 o 1838.768 1902.315 0.00 0.55 2 5 1 1 o 17591.939 17570.943 0.00 5.23 3 2 2 1 o 5339.608 5270.938 180.00 1.58 3 2 -3 1 o 4349.759 6027.137 0.00 1.28 0 5 3 1 o 163.026 181.376 0.00 0.05 1 6 -1 1 o 10842.948 12259.889 0.00 3.15 1 3 4 1 o 4303.437 4754.083 0.00 1.23 2 5 -2 1 o 867.083 1237.704 180.00 0.25 1 6 1 1 o 14474.286 15457.708 0.00 4.09 1 5 -3 1 o 3424.951 3999.060 0.00 0.97 3 4 0 1 o 4147.035 5798.073 0.00 1.17 3 4 -1 1 o 361.235 565.389 0.00 0.10 2 0 4 1 o 11368.604 12086.648 180.00 1.57 0 1 5 1 o 1504.619 1156.503 0.00 0.41 2 3 -4 1 o 1340.255 1049.040 0.00 0.37 0 4 4 1 o 4495.496 4110.085 0.00 1.23 1 1 -5 1 o 8327.015 8557.074 0.00 2.27 0 6 2 1 o 3836.428 4357.333 0.00 1.04 2 1 4 1 o 5534.615 4889.876 180.00 1.49 1 4 -4 1 o 8148.697 10013.834 180.00 2.19 3 3 2 1 o 63.699 44.363 0.00 0.02 1 5 3 1 o 7.117 5.997 180.00 0.00 3 3 -3 1 o 4709.401 4060.401 0.00 1.23 1 6 -2 1 o 8593.720 7752.502 0.00 2.25 3 4 1 1 o 6993.909 6652.064 0.00 1.82 3 4 -2 1 o 2019.454 1644.956 180.00 0.52 4 0 0 1 o 48346.48 46654.91 0.00 6.25 2 5 2 1 o 1143.296 1250.311 0.00 0.30 3 0 -4 1 o 3094.656 2255.897 0.00 0.40 2 4 3 1 o 44.774 34.190 180.00 0.01 4 1 -1 1 o 5360.183 4514.694 0.00 1.37 0 2 5 1 o 5559.499 5207.480 0.00 1.42 1 2 -5 1 o 4994.873 5406.769 0.00 1.27 4 1 0 1 o 19123.680 18130.621 180.00 4.84 3 1 3 1 o 937.997 920.195 0.00 0.24 2 2 4 1 o 10292.597 10288.892 0.00 2.60 3 1 -4 1 o 7376.016 7398.005 0.00 1.85 1 6 2 1 o 9612.368 10254.554 180.00 2.40 2 6 0 1 o 15797.389 15137.912 0.00 3.89 4 0 -2 1 o 2761.362 2672.503 0.00 0.34 1 4 4 1 o 5113.866 5062.995 0.00 1.25 2 6 -1 1 o 1067.866 740.982 180.00 0.26 2 5 -3 1 o 760.215 706.816 180.00 0.18 1 1 5 1 o 9783.343 9343.729 180.00 2.37 4 1 -2 1 o 1566.052 1148.972 180.00 0.38 2 1 -5 1 o 177.995 144.376 180.00 0.04 4 2 -1 1 o 9469.879 10146.334 0.00 2.28 4 2 0 1 o 396.405 244.184 180.00 0.09 3 2 3 1 o 578.888 344.049 0.00 0.14 3 2 -4 1 o 13195.915 12271.974 180.00 3.11 2 4 -4 1 o 7263.477 7757.033 180.00 1.71 4 1 1 1 o 653.408 632.647 180.00 0.15 2 6 1 1 o 3441.160 2898.143 180.00 0.80 3 5 0 1 o 330.854 307.554 180.00 0.08 3 5 -1 1 o 24500.508 23613.535 180.00 5.67 0 3 5 1 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180.00 2.76 1 6 3 1 o 20827.041 20439.736 0.00 4.39 0 7 2 1 o 4285.799 4670.334 0.00 0.90 4 0 2 1 o 491.758 533.977 180.00 0.05 1 3 5 1 o 2490.497 2418.808 0.00 0.52 2 6 2 1 o 11008.498 10373.537 180.00 2.29 4 3 -2 1 o 28948.889 29550.357 0.00 6.01 2 3 -5 1 o 2398.736 2729.399 180.00 0.50 1 5 4 1 o 885.497 1251.346 180.00 0.18 4 1 2 1 o 7301.047 7811.473 180.00 1.50 1 7 -2 1 o 457.142 429.855 180.00 0.09 4 2 -3 1 o 14347.064 13559.905 0.00 2.92 0 4 5 1 o 16196.874 15976.785 0.00 3.29 1 4 -5 1 o 784.480 865.580 180.00 0.16 4 3 1 1 o 1779.390 2346.014 0.00 0.36 2 4 4 1 o 2659.574 2854.175 180.00 0.54 3 0 4 1 o 17098.365 16876.855 0.00 1.72 2 5 -4 1 o 1116.812 1636.462 0.00 0.22 2 6 -3 1 o 8754.199 8002.091 180.00 1.74 2 1 5 1 o 1220.753 1117.788 180.00 0.24 3 1 4 1 o 12140.730 10738.715 0.00 2.40 1 0 -6 1 o 6932.534 6500.045 180.00 0.68 1 7 2 1 o 39.267 33.361 0.00 0.01 3 1 -5 1 o 12417.337 11702.874 180.00 2.43 0 0 6 1 o 42862.20 42037.43 0.00 4.20 4 2 2 1 o 12851.792 13584.515 180.00 2.51 3 5 2 1 o 2154.993 2500.224 0.00 0.42 2 7 0 1 o 40.257 39.296 180.00 0.01 1 1 -6 1 o 38.678 39.686 0.00 0.01 3 5 -3 1 o 11562.030 13235.563 180.00 2.24 4 4 -1 1 o 365.835 430.058 180.00 0.07 0 1 6 1 o 2925.401 3112.312 0.00 0.56 2 7 -1 1 o 439.281 473.260 180.00 0.08 4 4 0 1 o 1433.041 1431.169 180.00 0.28 3 4 3 1 o 26007.160 25570.984 0.00 4.99 3 6 0 1 o 3010.286 2990.580 0.00 0.57 3 6 -1 1 o 4961.978 5343.674 180.00 0.95 3 4 -4 1 o 5535.526 6569.078 0.00 1.06 2 2 5 1 o 4916.067 4664.957 180.00 0.93 3 2 4 1 o 267.548 279.450 0.00 0.05 4 3 -3 1 o 1051.123 1090.899 0.00 0.20 0 6 4 1 o 3608.268 3658.412 0.00 0.68 3 2 -5 1 o 1227.599 1462.524 180.00 0.23 4 0 -4 1 o 1863.182 1936.613 180.00 0.17 1 4 5 1 o 2549.470 2355.948 180.00 0.47 2 7 1 1 o 4874.001 4450.439 180.00 0.91 1 6 -4 1 o 6555.476 5603.796 180.00 1.21 4 4 -2 1 o 698.838 626.971 0.00 0.13 1 2 -6 1 o 5625.488 5585.004 0.00 1.04 2 4 -5 1 o 25639.883 26916.443 0.00 4.74 0 2 6 1 o 215.911 193.239 180.00 0.04 4 1 -4 1 o 15085.804 14682.598 180.00 2.77 0 7 3 1 o 26452.988 27301.828 0.00 4.84 0 8 0 1 o 5994.795 6477.383 180.00 0.55 2 0 -6 1 o 30441.441 30199.646 180.00 2.76 3 6 1 1 o 6903.368 6837.258 180.00 1.25 3 6 -2 1 o 7834.676 7814.822 180.00 1.42 4 4 1 1 o 22562.309 22860.742 180.00 4.08 2 7 -2 1 o 7879.736 8120.956 0.00 1.43 4 3 2 1 o 125.786 136.584 180.00 0.02 1 7 -3 1 o 758.441 902.681 180.00 0.14 2 6 3 1 o 1.059 0.933 0.00 0.00 2 1 -6 1 o 8651.394 9326.346 0.00 1.55 0 8 1 1 o 8209.260 8819.224 0.00 1.46 1 0 6 1 o 2312.952 2528.198 0.00 0.21 0 5 5 1 o 19287.137 17252.318 180.00 3.40 1 5 -5 1 o 56.206 54.127 180.00 0.01 1 1 6 1 o 1656.752 1696.689 180.00 0.29 1 8 0 1 o 69.656 80.384 0.00 0.01 4 2 -4 1 o 4245.915 4903.589 180.00 0.74 2 3 5 1 o 6010.239 5795.283 180.00 1.05 2 5 4 1 o 1720.906 1653.498 180.00 0.30 3 3 4 1 o 4089.730 3914.217 180.00 0.71 4 1 3 1 o 11340.741 10929.778 180.00 1.98 1 6 4 1 o 9845.451 8995.227 0.00 1.71 3 3 -5 1 o 8065.677 8439.650 0.00 1.40 1 8 -1 1 o 17477.951 16719.635 180.00 3.02 1 3 -6 1 o 19780.336 21610.463 0.00 3.40 1 7 3 1 o 504.112 594.958 0.00 0.09 2 2 -6 1 o 70.306 98.693 180.00 0.01 0 3 6 1 o 1398.946 1812.137 180.00 0.24 2 7 2 1 o 1780.294 1849.639 180.00 0.30 1 8 1 1 o 9093.103 9449.928 180.00 1.55 4 4 -3 1 o 2291.541 2417.220 180.00 0.39 4 5 -1 1 o 12725.520 13957.521 180.00 2.15 2 6 -4 1 o 3300.195 3946.146 180.00 0.56 1 2 6 1 o 464.930 710.175 180.00 0.08 4 5 0 1 o 308.662 348.981 180.00 0.05 3 5 3 1 o 5231.802 5018.719 180.00 0.88 5 1 -1 1 o 149.166 137.139 180.00 0.02 5 0 0 1 o 512.415 472.486 180.00 0.04 4 2 3 1 o 4975.705 5141.722 0.00 0.83 3 5 -4 1 o 792.523 1239.386 0.00 0.13 0 8 2 1 o 729.768 1645.605 180.00 0.12 3 6 2 1 o 2841.285 2897.088 0.00 0.47 5 1 0 1 o 0.443 0.431 180.00 0.00 3 6 -3 1 o 5635.546 5757.201 180.00 0.93 5 0 -2 1 o 23999.039 27318.209 180.00 1.97 4 4 2 1 o 7172.013 6553.408 0.00 1.17 4 3 -4 1 o 215.015 199.337 0.00 0.04 2 7 -3 1 o 18239.396 19086.023 180.00 2.98 1 5 5 1 o 1805.299 1910.557 0.00 0.29 4 5 -2 1 o 316.014 363.287 0.00 0.05 2 5 -5 1 o 3968.673 4857.568 0.00 0.64 1 8 -2 1 o 1223.938 1508.077 0.00 0.20 5 1 -2 1 o 179.210 224.844 180.00 0.03 5 2 -1 1 o 6927.050 6915.543 0.00 1.11 2 3 -6 1 o 1104.189 1146.583 180.00 0.18 4 5 1 1 o 5349.742 5069.604 180.00 0.85 2 4 5 1 o 6458.414 5573.052 180.00 1.03 5 2 0 1 o 7483.676 6906.014 0.00 1.19 3 4 4 1 o 3222.819 3186.444 180.00 0.51 3 7 0 1 o 8481.226 8691.963 0.00 1.34 3 7 -1 1 o 544.898 575.088 0.00 0.09 1 8 2 1 o 34.373 31.169 180.00 0.01 3 4 -5 1 o 436.499 391.249 0.00 0.07 1 3 6 1 o 19660.467 19021.121 0.00 3.10 2 8 0 1 o 7506.333 7221.028 0.00 1.17 4 3 3 1 o 5190.347 5024.801 0.00 0.81 1 4 -6 1 o 626.152 611.975 180.00 0.10 3 0 -6 1 o 2597.618 2537.485 0.00 0.20 5 2 -2 1 o 2379.847 2333.366 0.00 0.37 5 1 1 1 o 6465.448 6549.755 0.00 1.01 0 7 4 1 o 883.249 893.537 180.00 0.14 0 4 6 1 o 1071.306 1014.473 180.00 0.17 3 1 5 1 o 2026.384 1983.915 0.00 0.31 2 8 -1 1 o 7610.971 8028.908 0.00 1.18 1 7 -4 1 o 113.603 151.995 0.00 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2410.903 0.00 0.27 6 6 -1 1 o 2847.637 2272.041 180.00 0.25 0 11 3 1 o 2902.625 2049.454 180.00 0.26 2 6 7 1 o 406.724 291.545 0.00 0.04 4 5 -7 1 o 1449.947 1000.181 180.00 0.13 1 2 -9 1 o 2734.863 1637.706 180.00 0.24 7 1 -1 1 o 0.993 0.574 0.00 0.00 7 0 -2 1 o 13208.616 8958.769 0.00 0.59 5 2 -7 1 o 1343.410 944.068 0.00 0.12 2 11 -2 1 o 2002.991 1528.791 0.00 0.18 1 7 7 1 o 75.790 60.035 180.00 0.01 4 9 2 1 o 3905.663 3095.285 0.00 0.35 2 1 -9 1 o 3315.579 2636.661 0.00 0.29 6 6 0 1 o 2126.359 1562.185 0.00 0.19 1 11 -3 1 o 95.936 62.141 180.00 0.01 6 6 -2 1 o 258.908 154.284 0.00 0.02 7 0 0 1 o 1088.625 494.796 0.00 0.05 7 1 -2 1 o 881.958 470.924 180.00 0.08 4 2 -8 1 o 20.456 9.994 0.00 0.00 1 5 8 1 o 609.440 336.523 180.00 0.05 0 2 9 1 o 590.585 322.173 180.00 0.05 7 1 0 1 o 169.897 82.494 180.00 0.01 5 8 1 1 o 423.112 205.946 180.00 0.04 3 8 5 1 o 11908.344 8022.923 0.00 1.04 5 5 -6 1 o 230.286 154.903 0.00 0.02 2 9 5 1 o 1517.816 1052.435 0.00 0.13 6 5 2 1 o 288.670 200.471 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o 2461.578 2157.347 180.00 0.21 7 3 -1 1 o 1570.298 1325.938 0.00 0.13 6 2 4 1 o 494.824 409.840 0.00 0.04 4 10 -1 1 o 6.274 5.083 180.00 0.00 2 6 -8 1 o 410.630 252.552 180.00 0.03 2 3 -9 1 o 149.788 91.502 180.00 0.01 4 10 0 1 o 6145.586 3772.549 0.00 0.52 3 10 3 1 o 3199.356 2093.661 180.00 0.27 7 2 -3 1 o 2410.689 1747.716 0.00 0.20 4 2 7 1 o 2510.137 1857.993 180.00 0.21 3 1 8 1 o 6481.982 5345.469 0.00 0.54 0 8 7 1 o 5108.083 4300.248 0.00 0.43 3 10 -4 1 o 175.345 154.975 0.00 0.01 6 2 -6 1 o 1525.485 1336.943 180.00 0.13 2 9 -6 1 o 3152.080 2421.064 180.00 0.26 _reflns_number_observed 861 _reflns_limit_h_min 0 _reflns_limit_h_max 7 _reflns_limit_k_min 0 _reflns_limit_k_max 12 _reflns_limit_l_min -9 _reflns_limit_l_max 9 _reflns_d_resolution_high 0.912 _reflns_d_resolution_low 6.749 #===END