#------------------------------------------------------------------------------ #$Date: 2012-02-24 10:01:01 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34320 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/31/32/4313233.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_4313233 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 K2 O4' _space_group_IT_number 55 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2 2ab' _symmetry_space_group_name_H-M 'P b a m' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 10.91176(7) _cell_length_b 6.11592(4) _cell_length_c 3.440033(24) _cell_volume 229.572(3) 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 2 0 0 1 o 16.682 18.636 0.00 0.62 1 1 0 1 o 15.842 12.412 0.00 1.13 2 1 0 1 o 316.298 317.299 180.00 13.15 0 0 1 1 o 95.419 64.556 0.00 1.42 3 1 0 1 o 611.453 659.398 180.00 15.01 0 2 0 1 o 842.740 892.682 0.00 9.90 2 0 1 1 o 1386.209 1429.395 0.00 29.51 1 1 1 1 o 2379.071 2337.701 180.00 100.00 1 2 0 1 o 1264.824 1296.455 180.00 27.57 4 0 0 1 o 2399.860 2469.809 180.00 22.47 2 1 1 1 o 1593.459 1606.149 0.00 55.39 2 2 0 1 o 647.176 630.870 180.00 11.59 4 1 0 1 o 2307.779 2145.393 0.00 36.09 3 1 1 1 o 2991.657 3055.204 0.00 80.79 0 2 1 1 o 98.740 114.000 180.00 1.30 3 2 0 1 o 221.611 262.778 180.00 3.06 1 2 1 1 o 1703.922 1724.059 0.00 43.04 4 0 1 1 o 919.253 923.307 0.00 10.61 2 2 1 1 o 102.621 101.662 180.00 2.30 5 1 0 1 o 0.147 0.076 0.00 0.00 4 1 1 1 o 81.502 66.725 0.00 1.68 4 2 0 1 o 883.394 817.301 180.00 9.26 1 3 0 1 o 551.799 491.176 180.00 5.61 3 2 1 1 o 105.951 77.224 0.00 2.01 2 3 0 1 o 2641.435 2540.240 180.00 24.40 6 0 0 1 o 1736.393 1479.594 0.00 7.28 5 1 1 1 o 8.453 6.998 180.00 0.13 4 2 1 1 o 3.556 3.091 180.00 0.06 5 2 0 1 o 793.674 790.384 0.00 6.36 3 3 0 1 o 248.479 244.967 0.00 1.99 1 3 1 1 o 92.478 83.104 180.00 1.41 6 1 0 1 o 910.168 863.331 0.00 7.03 0 0 2 1 o 5552.998 5901.629 0.00 20.88 2 3 1 1 o 741.438 645.195 0.00 10.52 1 1 2 1 o 26.380 26.344 0.00 0.36 2 0 2 1 o 1.430 1.219 180.00 0.01 6 0 1 1 o 722.747 723.538 180.00 4.76 4 3 0 1 o 625.944 663.462 0.00 4.25 2 1 2 1 o 154.968 146.645 180.00 1.98 3 3 1 1 o 1.319 1.256 180.00 0.02 5 2 1 1 o 1747.060 1689.139 180.00 22.19 6 1 1 1 o 16.196 17.009 0.00 0.20 6 2 0 1 o 509.078 495.348 0.00 3.17 0 2 2 1 o 324.999 303.293 0.00 1.87 3 1 2 1 o 298.955 279.797 180.00 3.47 0 4 0 1 o 64.381 76.510 180.00 0.19 1 2 2 1 o 525.081 488.514 180.00 5.92 7 1 0 1 o 521.615 505.714 0.00 3.04 1 4 0 1 o 254.565 243.351 180.00 1.49 4 3 1 1 o 306.724 281.260 180.00 3.41 5 3 0 1 o 6.758 5.998 180.00 0.04 2 2 2 1 o 149.796 184.289 180.00 1.60 4 0 2 1 o 844.151 898.387 180.00 4.57 2 4 0 1 o 158.695 132.364 0.00 0.88 4 1 2 1 o 616.768 674.132 0.00 6.33 6 2 1 1 o 0.006 0.007 180.00 0.00 0 4 1 1 o 1561.436 1388.661 0.00 7.82 3 2 2 1 o 106.857 101.916 180.00 1.05 3 4 0 1 o 272.593 252.901 180.00 1.39 1 4 1 1 o 436.015 418.794 0.00 4.30 7 1 1 1 o 763.453 738.888 180.00 7.49 7 2 0 1 o 58.086 52.652 180.00 0.29 5 3 1 1 o 3.470 2.467 180.00 0.03 2 4 1 1 o 15.433 16.918 180.00 0.15 8 0 0 1 o 89.228 79.992 180.00 0.21 6 3 0 1 o 193.426 201.157 0.00 0.91 5 1 2 1 o 0.122 0.122 0.00 0.00 4 2 2 1 o 274.635 299.925 180.00 2.44 4 4 0 1 o 260.816 239.267 0.00 1.19 8 1 0 1 o 168.017 160.932 180.00 0.77 1 3 2 1 o 142.799 171.755 180.00 1.25 3 4 1 1 o 7.731 9.399 180.00 0.07 7 2 1 1 o 132.719 162.071 0.00 1.13 2 3 2 1 o 937.265 1042.127 180.00 7.89 8 0 1 1 o 406.229 458.136 180.00 1.68 6 3 1 1 o 231.724 269.928 180.00 1.91 6 0 2 1 o 558.917 655.045 0.00 2.25 3 3 2 1 o 99.060 103.180 0.00 0.78 4 4 1 1 o 287.836 298.321 180.00 2.30 5 2 2 1 o 362.018 379.902 0.00 2.86 8 1 1 1 o 318.495 326.285 0.00 2.54 5 4 0 1 o 1.840 2.339 0.00 0.01 8 2 0 1 o 14.175 14.568 0.00 0.06 6 1 2 1 o 293.587 340.964 0.00 2.28 7 3 0 1 o 57.854 57.708 180.00 0.23 1 5 0 1 o 82.137 82.813 180.00 0.31 4 3 2 1 o 342.318 342.665 0.00 2.49 2 5 0 1 o 8.258 19.282 180.00 0.03 9 1 0 1 o 5.004 5.877 180.00 0.02 5 4 1 1 o 1170.000 1113.809 180.00 8.40 8 2 1 1 o 1.468 1.431 180.00 0.01 6 2 2 1 o 186.310 213.270 0.00 1.29 7 3 1 1 o 10.254 10.696 0.00 0.07 6 4 0 1 o 145.606 136.922 180.00 0.52 0 4 2 1 o 54.780 62.733 180.00 0.19 1 4 2 1 o 123.388 133.499 180.00 0.83 3 5 0 1 o 1030.589 996.008 0.00 3.60 7 1 2 1 o 269.348 283.183 0.00 1.81 1 5 1 1 o 400.714 395.456 0.00 2.74 0 0 3 1 o 15.841 15.136 180.00 0.03 5 3 2 1 o 2.102 2.427 180.00 0.01 2 4 2 1 o 43.794 59.764 0.00 0.29 2 5 1 1 o 7.402 10.244 0.00 0.05 9 1 1 1 o 526.527 559.251 0.00 3.46 8 3 0 1 o 991.407 1018.846 180.00 3.31 2 0 3 1 o 175.298 197.618 0.00 0.57 1 1 3 1 o 316.364 370.138 180.00 2.07 9 2 0 1 o 164.507 186.703 180.00 0.54 6 4 1 1 o 263.107 327.285 0.00 1.68 4 5 0 1 o 237.273 286.042 0.00 0.77 2 1 3 1 o 192.094 270.552 0.00 1.22 3 4 2 1 o 107.977 125.586 180.00 0.67 3 5 1 1 o 183.611 232.345 180.00 1.16 7 2 2 1 o 28.251 33.880 180.00 0.17 7 4 0 1 o 50.247 49.006 180.00 0.16 10 0 0 1 o 1619.081 1592.593 180.00 2.52 3 1 3 1 o 516.573 574.610 0.00 3.13 8 0 2 1 o 30.077 31.806 180.00 0.09 0 2 3 1 o 21.725 22.625 180.00 0.07 6 3 2 1 o 125.217 127.189 0.00 0.74 8 3 1 1 o 169.724 189.111 0.00 1.03 1 2 3 1 o 336.882 357.634 0.00 2.01 9 2 1 1 o 369.112 371.742 0.00 2.21 10 1 0 1 o 0.603 0.614 0.00 0.00 4 4 2 1 o 126.337 133.598 0.00 0.74 8 1 2 1 o 90.986 98.060 180.00 0.53 4 0 3 1 o 226.609 226.052 0.00 0.66 4 5 1 1 o 126.348 125.799 0.00 0.75 2 2 3 1 o 6.073 6.426 180.00 0.04 5 5 0 1 o 7.516 8.093 180.00 0.02 4 1 3 1 o 1.405 1.675 0.00 0.01 3 2 3 1 o 12.728 16.536 0.00 0.07 7 4 1 1 o 17.671 19.696 0.00 0.10 10 0 1 1 o 35.945 41.134 0.00 0.10 9 3 0 1 o 119.669 132.690 0.00 0.34 10 1 1 1 o 2.205 1.989 180.00 0.01 5 4 2 1 o 9.284 4.362 0.00 0.05 10 2 0 1 o 98.783 92.493 180.00 0.27 5 5 1 1 o 0.900 0.661 180.00 0.00 8 2 2 1 o 8.471 5.331 0.00 0.05 7 3 2 1 o 43.142 31.630 180.00 0.23 0 6 0 1 o 816.832 659.883 180.00 1.12 5 1 3 1 o 1.488 1.076 180.00 0.01 8 4 0 1 o 68.225 53.051 180.00 0.19 4 2 3 1 o 0.475 0.356 0.00 0.00 6 5 0 1 o 129.040 106.629 0.00 0.35 1 6 0 1 o 212.223 174.165 0.00 0.57 1 3 3 1 o 10.768 10.956 180.00 0.06 1 5 2 1 o 53.851 53.617 180.00 0.28 9 3 1 1 o 24.604 23.619 0.00 0.13 2 6 0 1 o 0.104 0.061 180.00 0.00 2 3 3 1 o 278.176 233.634 0.00 1.42 2 5 2 1 o 12.366 10.501 180.00 0.06 9 1 2 1 o 5.265 4.864 180.00 0.03 10 2 1 1 o 37.933 32.615 0.00 0.19 0 6 1 1 o 154.822 146.339 0.00 0.39 6 0 3 1 o 236.334 233.817 180.00 0.59 1 6 1 1 o 2.196 2.094 180.00 0.01 6 4 2 1 o 91.319 84.067 180.00 0.45 8 4 1 1 o 0.074 0.077 0.00 0.00 11 1 0 1 o 58.338 55.403 180.00 0.15 3 6 0 1 o 23.389 20.360 0.00 0.06 6 5 1 1 o 39.927 38.306 0.00 0.20 3 3 3 1 o 1.438 1.361 180.00 0.01 5 2 3 1 o 530.163 502.009 180.00 2.60 3 5 2 1 o 609.881 575.601 0.00 2.98 6 1 3 1 o 0.259 0.273 0.00 0.00 2 6 1 1 o 145.803 136.567 180.00 0.71 10 3 0 1 o 0.625 0.586 0.00 0.00 8 3 2 1 o 559.590 586.914 180.00 2.66 7 5 0 1 o 613.024 580.684 180.00 1.50 4 3 3 1 o 59.636 75.003 180.00 0.28 9 2 2 1 o 116.445 116.506 180.00 0.55 4 6 0 1 o 134.095 140.950 0.00 0.32 3 6 1 1 o 0.184 0.181 180.00 0.00 4 5 2 1 o 122.698 157.028 0.00 0.57 9 4 0 1 o 49.317 57.280 180.00 0.12 11 1 1 1 o 77.276 78.821 0.00 0.36 11 2 0 1 o 241.826 232.863 0.00 0.57 6 2 3 1 o 2.002 1.979 180.00 0.01 0 4 3 1 o 396.363 388.061 0.00 0.89 7 4 2 1 o 31.714 29.942 180.00 0.14 10 0 2 1 o 987.496 930.703 180.00 2.23 1 4 3 1 o 123.097 130.784 0.00 0.55 7 5 1 1 o 122.273 126.528 0.00 0.56 7 1 3 1 o 209.259 222.347 180.00 0.93 10 3 1 1 o 5.994 6.188 180.00 0.03 4 6 1 1 o 234.800 219.479 180.00 1.06 5 3 3 1 o 0.490 0.470 180.00 0.00 5 5 2 1 o 4.470 4.946 180.00 0.02 10 1 2 1 o 0.281 0.288 0.00 0.00 2 4 3 1 o 9.526 9.650 180.00 0.04 5 6 0 1 o 132.787 128.664 180.00 0.30 9 4 1 1 o 130.980 137.893 0.00 0.59 11 2 1 1 o 206.049 204.849 180.00 0.91 12 0 0 1 o 66.457 62.809 0.00 0.07 8 5 0 1 o 29.416 29.202 180.00 0.07 3 4 3 1 o 2.378 2.065 180.00 0.01 9 3 2 1 o 87.995 76.255 0.00 0.37 12 1 0 1 o 7.543 31.291 0.00 0.02 5 6 1 1 o 21.225 15.980 0.00 0.09 11 3 0 1 o 21.779 16.197 0.00 0.05 6 6 0 1 o 132.379 80.579 180.00 0.28 _reflns_number_observed 203 _reflns_limit_h_min 0 _reflns_limit_h_max 12 _reflns_limit_k_min 0 _reflns_limit_k_max 6 _reflns_limit_l_min 0 _reflns_limit_l_max 3 _reflns_d_resolution_high 0.889 _reflns_d_resolution_low 5.456 #===END