#------------------------------------------------------------------------------ #$Date: 2012-02-04 18:30:22 +0200 (Sat, 04 Feb 2012) $ #$Revision: 32116 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/4313231.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_4313231 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 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 11.28797(7) _cell_length_b 6.29475(4) _cell_length_c 3.622102(22) _cell_volume 257.368(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 202.894 260.339 180.00 2.54 1 1 0 1 o 870.774 952.722 0.00 20.68 2 1 0 1 o 2671.536 2528.057 180.00 37.13 0 0 1 1 o 1970.950 2657.551 180.00 10.19 3 1 0 1 o 5737.544 6031.627 180.00 47.23 0 2 0 1 o 3701.580 3241.667 0.00 14.47 2 0 1 1 o 4213.363 4152.790 0.00 30.92 1 1 1 1 o 6919.050 6915.426 180.00 100.00 1 2 0 1 o 7250.111 7073.167 180.00 52.64 4 0 0 1 o 9145.833 9349.775 180.00 28.80 2 1 1 1 o 5065.790 5121.929 0.00 60.34 2 2 0 1 o 1151.639 1133.992 180.00 6.88 4 1 0 1 o 5570.504 4693.611 0.00 29.26 3 1 1 1 o 10081.986 10261.078 0.00 92.95 0 2 1 1 o 969.258 1014.936 180.00 4.34 3 2 0 1 o 910.052 912.189 180.00 4.21 1 2 1 1 o 6712.717 6655.609 0.00 57.62 4 0 1 1 o 5044.340 4713.783 0.00 19.87 2 2 1 1 o 14.781 9.036 180.00 0.11 5 1 0 1 o 76.582 100.233 0.00 0.28 4 1 1 1 o 98.707 75.364 180.00 0.69 4 2 0 1 o 2846.542 2567.286 180.00 10.01 1 3 0 1 o 1064.591 752.126 180.00 3.61 3 2 1 1 o 443.655 330.516 0.00 2.86 2 3 0 1 o 10832.011 9805.545 180.00 33.44 6 0 0 1 o 8428.449 6792.465 0.00 11.93 5 1 1 1 o 18.416 16.288 180.00 0.10 5 2 0 1 o 5191.460 4729.297 0.00 13.98 3 3 0 1 o 808.221 739.358 0.00 2.17 4 2 1 1 o 62.705 52.662 0.00 0.33 0 0 2 1 o 18646.920 18351.762 0.00 24.49 1 3 1 1 o 50.203 41.655 180.00 0.26 6 1 0 1 o 2359.382 2150.266 0.00 6.14 2 3 1 1 o 4946.440 4490.716 0.00 23.72 2 0 2 1 o 181.146 165.827 180.00 0.43 1 1 2 1 o 524.282 473.505 0.00 2.49 4 3 0 1 o 2816.315 2796.422 0.00 6.42 6 0 1 1 o 4397.413 4596.337 180.00 9.85 2 1 2 1 o 1073.242 1121.023 180.00 4.77 5 2 1 1 o 7050.648 7370.932 180.00 30.40 3 3 1 1 o 12.723 13.396 180.00 0.05 6 1 1 1 o 3.705 3.888 180.00 0.02 6 2 0 1 o 1491.577 1557.612 0.00 3.13 3 1 2 1 o 2729.051 2639.395 180.00 10.98 0 2 2 1 o 1331.852 1414.414 0.00 2.65 0 4 0 1 o 802.213 748.908 180.00 0.80 1 2 2 1 o 2922.518 3108.884 180.00 11.41 7 1 0 1 o 2768.266 2665.086 0.00 5.45 1 4 0 1 o 1773.108 1724.786 180.00 3.48 4 0 2 1 o 3703.673 4192.784 180.00 6.95 5 3 0 1 o 0.250 0.649 180.00 0.00 4 3 1 1 o 2049.041 2255.908 180.00 7.72 2 2 2 1 o 414.596 476.379 180.00 1.53 2 4 0 1 o 623.710 671.676 0.00 1.16 4 1 2 1 o 1796.950 2047.740 0.00 6.39 6 2 1 1 o 173.298 187.101 180.00 0.61 3 2 2 1 o 384.335 426.904 180.00 1.31 0 4 1 1 o 5001.951 5573.111 0.00 8.45 3 4 0 1 o 444.767 467.009 180.00 0.76 7 1 1 1 o 3697.082 3649.559 180.00 12.35 1 4 1 1 o 2180.395 2108.099 0.00 7.26 7 2 0 1 o 791.565 785.194 180.00 1.32 5 3 1 1 o 2.206 2.357 0.00 0.01 8 0 0 1 o 24.739 16.384 180.00 0.02 2 4 1 1 o 102.775 86.292 180.00 0.33 6 3 0 1 o 1210.825 1039.296 0.00 1.93 5 1 2 1 o 59.307 49.841 0.00 0.18 4 2 2 1 o 1225.729 1234.432 180.00 3.76 1 3 2 1 o 462.648 370.374 180.00 1.40 8 1 0 1 o 1104.380 936.607 180.00 1.70 4 4 0 1 o 1104.953 1055.584 0.00 1.70 3 4 1 1 o 35.325 22.026 0.00 0.10 2 3 2 1 o 5187.335 4819.998 180.00 15.04 7 2 1 1 o 719.945 655.495 0.00 2.09 8 0 1 1 o 797.403 698.275 180.00 1.13 6 0 2 1 o 3611.003 3428.071 0.00 5.03 6 3 1 1 o 1170.310 1108.426 180.00 3.27 5 2 2 1 o 2485.643 2364.633 0.00 6.76 3 3 2 1 o 395.553 381.880 0.00 1.08 8 1 1 1 o 1667.248 1651.215 0.00 4.52 4 4 1 1 o 1390.638 1393.309 180.00 3.76 6 1 2 1 o 1024.754 1101.870 0.00 2.74 5 4 0 1 o 726.377 647.512 0.00 0.99 8 2 0 1 o 109.582 108.260 0.00 0.15 7 3 0 1 o 258.704 291.525 180.00 0.35 1 5 0 1 o 1130.913 1067.946 180.00 1.45 4 3 2 1 o 1718.946 1565.215 0.00 4.30 9 1 0 1 o 446.117 399.082 180.00 0.56 2 5 0 1 o 107.942 101.486 180.00 0.13 5 4 1 1 o 3604.830 3815.910 180.00 8.78 8 2 1 1 o 2.203 2.379 0.00 0.01 6 2 2 1 o 676.507 825.597 0.00 1.62 7 3 1 1 o 9.818 11.349 0.00 0.02 0 0 3 1 o 638.414 668.595 180.00 0.38 6 4 0 1 o 882.785 907.302 180.00 1.06 0 4 2 1 o 395.389 391.668 180.00 0.46 7 1 2 1 o 1545.309 1473.600 0.00 3.57 3 5 0 1 o 3916.247 4236.273 0.00 4.61 1 4 2 1 o 933.304 941.026 180.00 2.15 1 5 1 1 o 1193.849 1129.930 0.00 2.76 2 0 3 1 o 914.817 956.578 0.00 1.05 1 1 3 1 o 1511.091 1689.445 180.00 3.47 5 3 2 1 o 0.211 0.236 180.00 0.00 2 4 2 1 o 324.696 362.266 0.00 0.73 8 3 0 1 o 4192.795 4483.747 180.00 4.76 9 1 1 1 o 2193.378 2303.711 0.00 4.93 2 5 1 1 o 171.164 183.994 0.00 0.38 2 1 3 1 o 1034.828 1241.995 0.00 2.31 9 2 0 1 o 932.608 968.077 180.00 1.05 6 4 1 1 o 1353.258 1431.827 0.00 2.95 4 5 0 1 o 736.709 973.908 0.00 0.81 3 4 2 1 o 298.291 293.075 180.00 0.64 3 1 3 1 o 2467.908 2655.376 0.00 5.25 3 5 1 1 o 1815.688 1664.054 180.00 3.88 0 2 3 1 o 201.109 208.835 180.00 0.21 7 2 2 1 o 449.475 450.612 180.00 0.95 10 0 0 1 o 6232.504 6736.020 180.00 3.30 1 2 3 1 o 1696.131 1735.260 0.00 3.55 7 4 0 1 o 374.780 375.482 180.00 0.40 8 0 2 1 o 20.928 18.647 180.00 0.02 4 0 3 1 o 1280.330 1226.582 0.00 1.31 8 3 1 1 o 1796.302 1541.020 0.00 3.71 6 3 2 1 o 651.746 628.942 0.00 1.33 10 1 0 1 o 21.243 20.058 0.00 0.02 2 2 3 1 o 0.560 0.554 180.00 0.00 9 2 1 1 o 1581.072 1523.441 0.00 3.24 8 1 2 1 o 547.079 521.730 180.00 1.10 4 4 2 1 o 665.300 575.577 0.00 1.33 4 1 3 1 o 21.771 16.482 180.00 0.04 4 5 1 1 o 251.397 238.040 0.00 0.50 5 5 0 1 o 20.374 31.475 180.00 0.02 3 2 3 1 o 162.461 73.809 0.00 0.32 10 0 1 1 o 806.036 446.226 0.00 0.78 9 3 0 1 o 461.499 294.790 0.00 0.45 7 4 1 1 o 221.684 148.215 0.00 0.43 10 1 1 1 o 49.755 28.763 180.00 0.09 10 2 0 1 o 960.001 590.158 180.00 0.91 5 4 2 1 o 504.948 292.857 0.00 0.94 8 2 2 1 o 75.215 54.193 0.00 0.14 7 3 2 1 o 212.148 173.243 180.00 0.39 5 1 3 1 o 3.985 2.781 180.00 0.01 5 5 1 1 o 17.177 8.886 0.00 0.03 1 3 3 1 o 39.823 23.247 180.00 0.07 4 2 3 1 o 11.979 10.051 0.00 0.02 0 6 0 1 o 3937.101 3041.521 180.00 1.82 8 4 0 1 o 174.350 117.687 180.00 0.16 1 6 0 1 o 491.544 435.573 0.00 0.45 6 5 0 1 o 696.729 624.450 0.00 0.64 1 5 2 1 o 753.078 598.504 180.00 1.35 2 3 3 1 o 1742.004 1397.698 0.00 3.11 9 3 1 1 o 28.883 19.304 0.00 0.05 2 6 0 1 o 3.127 2.298 0.00 0.00 9 1 2 1 o 215.780 173.180 180.00 0.38 2 5 2 1 o 62.384 51.718 180.00 0.11 6 0 3 1 o 1702.472 1438.367 180.00 1.48 10 2 1 1 o 207.482 148.467 0.00 0.36 5 2 3 1 o 2427.835 2475.758 180.00 4.18 3 3 3 1 o 1.690 1.735 180.00 0.00 6 4 2 1 o 516.094 501.862 180.00 0.88 8 4 1 1 o 0.296 0.304 0.00 0.00 11 1 0 1 o 61.803 46.884 180.00 0.05 6 1 3 1 o 0.050 0.048 0.00 0.00 0 6 1 1 o 978.962 1023.200 0.00 0.84 3 6 0 1 o 18.115 16.888 0.00 0.02 1 6 1 1 o 43.839 41.679 180.00 0.07 3 5 2 1 o 2365.084 2566.654 0.00 3.98 6 5 1 1 o 206.519 205.561 0.00 0.35 2 6 1 1 o 624.959 730.058 180.00 1.04 10 3 0 1 o 6.613 7.390 0.00 0.01 7 5 0 1 o 2068.777 2381.695 180.00 1.73 8 3 2 1 o 2574.701 2700.251 180.00 4.23 4 3 3 1 o 597.762 603.174 180.00 0.98 9 2 2 1 o 528.936 537.241 180.00 0.86 4 6 0 1 o 541.680 561.349 0.00 0.45 9 4 0 1 o 237.560 231.664 180.00 0.19 11 1 1 1 o 474.384 567.369 0.00 0.77 4 5 2 1 o 354.219 705.748 0.00 0.57 3 6 1 1 o 10.559 16.917 180.00 0.02 11 2 0 1 o 1170.672 1360.872 0.00 0.95 6 2 3 1 o 45.316 55.169 180.00 0.07 10 0 2 1 o 4024.054 4383.670 180.00 3.15 0 4 3 1 o 1833.872 1995.786 0.00 1.44 7 4 2 1 o 225.286 240.348 180.00 0.35 7 1 3 1 o 1097.000 1159.366 180.00 1.71 1 4 3 1 o 652.980 687.038 0.00 1.02 10 3 1 1 o 128.243 141.689 180.00 0.20 7 5 1 1 o 651.729 698.473 0.00 1.02 5 3 3 1 o 1.259 1.230 0.00 0.00 10 1 2 1 o 11.237 9.990 0.00 0.02 4 6 1 1 o 1350.972 1281.628 180.00 2.08 2 4 3 1 o 32.128 25.977 180.00 0.05 5 6 0 1 o 624.654 690.932 180.00 0.48 9 4 1 1 o 819.242 723.689 0.00 1.26 5 5 2 1 o 28.289 20.628 180.00 0.04 11 2 1 1 o 1321.882 1009.840 180.00 2.01 12 0 0 1 o 286.163 220.193 0.00 0.11 8 5 0 1 o 139.325 98.279 180.00 0.11 3 4 3 1 o 0.105 0.162 0.00 0.00 12 1 0 1 o 169.418 171.346 0.00 0.13 9 3 2 1 o 151.004 215.306 0.00 0.22 7 2 3 1 o 167.903 202.185 0.00 0.25 8 0 3 1 o 353.142 342.308 180.00 0.26 6 3 3 1 o 282.613 316.162 180.00 0.41 10 2 2 1 o 419.339 407.058 180.00 0.61 5 6 1 1 o 3.638 3.433 0.00 0.01 11 3 0 1 o 94.936 104.638 0.00 0.07 8 1 3 1 o 479.323 587.382 0.00 0.68 4 4 3 1 o 405.104 511.995 180.00 0.58 10 4 0 1 o 118.840 107.862 0.00 0.09 6 6 0 1 o 478.530 445.791 180.00 0.35 8 4 2 1 o 62.785 75.595 180.00 0.09 0 6 2 1 o 1585.122 1933.705 180.00 1.13 12 0 1 1 o 478.705 558.603 180.00 0.34 6 5 2 1 o 351.577 478.418 0.00 0.50 8 5 1 1 o 35.216 42.573 0.00 0.05 1 6 2 1 o 198.923 280.279 0.00 0.28 0 0 4 1 o 2800.570 3998.987 0.00 0.99 12 2 0 1 o 206.231 288.162 0.00 0.15 12 1 1 1 o 357.027 519.782 180.00 0.50 2 6 2 1 o 0.317 0.370 180.00 0.00 2 0 4 1 o 9.172 8.056 180.00 0.01 1 1 4 1 o 29.318 24.823 0.00 0.04 11 3 1 1 o 23.073 19.629 0.00 0.03 1 7 0 1 o 78.622 88.229 180.00 0.05 5 4 3 1 o 1442.337 1682.078 180.00 1.95 10 4 1 1 o 1347.659 1546.523 180.00 1.85 8 2 3 1 o 0.083 0.099 0.00 0.00 6 6 1 1 o 1314.300 1442.396 0.00 1.80 11 1 2 1 o 14.144 13.976 180.00 0.02 3 6 2 1 o 6.208 7.052 0.00 0.01 7 3 3 1 o 1.315 1.597 0.00 0.00 9 5 0 1 o 480.163 539.881 0.00 0.33 2 1 4 1 o 203.448 173.442 180.00 0.28 2 7 0 1 o 229.567 248.428 0.00 0.16 1 5 3 1 o 488.257 421.718 0.00 0.64 7 6 0 1 o 53.113 61.465 0.00 0.04 3 1 4 1 o 523.459 451.202 180.00 0.69 10 3 2 1 o 1.452 1.270 0.00 0.00 12 2 1 1 o 8.225 7.830 0.00 0.01 7 5 2 1 o 1737.147 1549.043 180.00 2.30 0 2 4 1 o 448.269 401.747 0.00 0.30 3 7 0 1 o 567.746 542.967 0.00 0.38 1 2 4 1 o 737.345 596.761 180.00 0.97 1 7 1 1 o 220.536 198.194 0.00 0.29 9 1 3 1 o 1180.152 1064.786 0.00 1.53 2 5 3 1 o 87.527 79.621 0.00 0.11 4 6 2 1 o 424.676 304.721 0.00 0.55 11 2 2 1 o 992.975 851.905 0.00 1.28 9 4 2 1 o 131.342 114.331 180.00 0.17 4 0 4 1 o 983.452 883.623 180.00 0.64 2 2 4 1 o 104.209 92.896 180.00 0.14 9 5 1 1 o 704.197 590.389 180.00 0.92 2 7 1 1 o 1502.596 1327.333 180.00 1.96 6 4 3 1 o 581.607 560.184 0.00 0.74 13 1 0 1 o 308.999 276.671 0.00 0.20 11 4 0 1 o 610.278 532.345 0.00 0.40 12 3 0 1 o 996.358 839.700 0.00 0.64 4 1 4 1 o 525.241 534.047 0.00 0.67 4 7 0 1 o 292.354 239.012 180.00 0.19 3 5 3 1 o 830.338 488.119 180.00 1.05 7 6 1 1 o 5.810 6.042 180.00 0.01 3 2 4 1 o 221.319 125.629 180.00 0.28 3 7 1 1 o 323.714 197.433 180.00 0.41 _reflns_number_observed 263 _reflns_limit_h_min 0 _reflns_limit_h_max 13 _reflns_limit_k_min 0 _reflns_limit_k_max 7 _reflns_limit_l_min 0 _reflns_limit_l_max 4 _reflns_d_resolution_high 0.848 _reflns_d_resolution_low 5.644 #===END