#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/68/2216856.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_2216856_Fobs loop_ _publ_author_name 'Rong-Hua, Zeng' _publ_section_title ; Poly[diaquatris(\m~4~-benzene-1,3-dicarboxylato)diterbium(III)] ; _journal_coeditor_code ZL2078 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3110 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.944 _cell_angle_gamma 90.000 _cell_length_a 13.2647 _cell_length_b 14.3741 _cell_length_c 13.5323 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.7966 _[local]_cod_data_source_file zl2078Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 424.43 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 36806.84 40747.72 658.16 o 4 0 0 105615.69 104548.67 2009.63 o 6 0 0 10436.42 9738.66 373.37 o 8 0 0 1511.99 1512.83 227.43 o 10 0 0 12022.21 12746.09 697.00 o 12 0 0 354.50 219.41 320.26 o 14 0 0 21347.21 24224.24 1212.40 o 16 0 0 337.66 143.43 593.38 o 1 1 0 3031.10 2898.05 70.63 o 2 1 0 69085.36 73352.64 784.93 o 3 1 0 68597.34 69678.45 792.64 o 4 1 0 6577.92 6709.60 230.31 o 5 1 0 44246.20 45498.51 686.23 o 6 1 0 32354.36 31526.28 504.54 o 7 1 0 2193.68 2453.11 166.05 o 8 1 0 4511.47 4531.63 229.60 o 9 1 0 34258.02 32869.30 615.05 o 10 1 0 1313.96 833.01 205.29 o 11 1 0 4129.11 4378.20 327.99 o 12 1 0 10162.83 10842.16 547.06 o 13 1 0 1429.19 1425.85 319.93 o 14 1 0 54.85 316.47 277.46 o 15 1 0 620.94 659.21 337.55 o 16 1 0 8463.21 8402.00 856.06 o 0 2 0 4036.38 4432.68 106.75 o 1 2 0 270.98 354.12 31.42 o 2 2 0 15252.05 16260.69 252.11 o 3 2 0 2359.61 2688.26 112.91 o 4 2 0 778.03 792.81 94.03 o 5 2 0 6424.44 6581.27 217.81 o 6 2 0 26019.63 25591.23 458.29 o 7 2 0 60111.33 60811.54 834.89 o 8 2 0 26959.44 27382.82 521.11 o 9 2 0 51.01 -130.40 165.92 o 10 2 0 5627.39 5819.89 337.99 o 11 2 0 20308.44 20032.67 588.36 o 12 2 0 10722.06 10654.71 482.96 o 13 2 0 3005.35 3091.47 391.50 o 14 2 0 12.67 130.75 277.31 o 15 2 0 462.67 688.24 417.30 o 16 2 0 0.44 41.74 578.67 o 1 3 0 44273.22 44646.98 395.08 o 2 3 0 18190.25 18562.33 240.24 o 3 3 0 23388.81 23178.34 296.45 o 4 3 0 14214.82 13999.78 232.68 o 5 3 0 26113.32 26024.71 366.76 o 6 3 0 199.34 26.86 79.13 o 7 3 0 2134.26 2115.58 136.74 o 8 3 0 22227.24 20802.04 521.34 o 9 3 0 5216.79 4958.18 302.65 o 10 3 0 13351.05 13054.88 470.99 o 11 3 0 2563.40 2671.88 362.74 o 12 3 0 1633.06 1758.42 276.50 o 13 3 0 6857.90 6734.28 491.49 o 14 3 0 2208.14 1947.35 448.92 o 15 3 0 2169.60 1058.26 437.12 o 0 4 0 4764.88 5495.20 171.29 o 1 4 0 116050.99 117882.99 919.87 o 2 4 0 286.71 147.68 54.44 o 3 4 0 33235.14 30348.89 369.86 o 4 4 0 2648.11 2607.29 119.99 o 5 4 0 71426.97 71826.41 738.14 o 6 4 0 13.01 -35.10 80.98 o 7 4 0 12.00 -132.74 88.49 o 8 4 0 48.90 -122.69 115.74 o 9 4 0 411.74 683.27 180.45 o 10 4 0 530.91 680.69 204.36 o 11 4 0 2096.71 2238.55 271.25 o 12 4 0 140.19 56.39 212.18 o 13 4 0 13546.22 13539.78 666.37 o 14 4 0 183.50 645.08 362.54 o 15 4 0 8778.30 7633.36 726.04 o 1 5 0 35451.82 36752.07 361.68 o 2 5 0 5624.69 5370.46 131.45 o 3 5 0 38150.13 37549.43 389.19 o 4 5 0 56727.37 57386.73 622.91 o 5 5 0 5451.45 5098.81 173.65 o 6 5 0 12011.93 11542.59 277.22 o 7 5 0 45.22 144.14 161.66 o 8 5 0 8656.92 8248.21 327.66 o 9 5 0 8363.07 7856.90 336.86 o 10 5 0 23754.87 22470.16 618.75 o 11 5 0 1412.45 1108.22 279.02 o 12 5 0 629.34 546.33 277.49 o 13 5 0 4289.64 4116.03 449.22 o 14 5 0 1167.11 848.59 362.01 o 15 5 0 2483.07 1333.67 993.68 o 0 6 0 5493.85 6006.89 169.85 o 1 6 0 13022.53 13653.40 203.14 o 2 6 0 8062.41 7527.22 156.72 o 3 6 0 19947.08 21506.66 281.84 o 4 6 0 2792.46 2894.68 112.52 o 5 6 0 6054.32 6026.93 195.66 o 6 6 0 39899.73 38990.98 521.96 o 7 6 0 21547.97 20507.06 399.83 o 8 6 0 32364.99 31986.24 838.94 o 9 6 0 382.59 504.35 221.13 o 10 6 0 5775.16 5439.07 363.91 o 11 6 0 3604.72 3546.00 384.02 o 12 6 0 15294.76 15783.65 692.87 o 13 6 0 803.07 1073.23 325.11 o 14 6 0 54.69 -188.60 305.81 o 15 6 0 34.53 603.45 477.53 o 1 7 0 4498.25 4342.23 122.54 o 2 7 0 54783.55 54117.50 531.41 o 3 7 0 18816.69 18534.86 269.98 o 4 7 0 1549.81 1702.53 103.09 o 5 7 0 5863.68 6029.80 241.13 o 6 7 0 10586.02 10854.37 267.71 o 7 7 0 59.29 59.60 137.10 o 8 7 0 6322.13 6342.90 357.50 o 9 7 0 19137.81 18320.83 572.20 o 10 7 0 2864.76 3014.31 348.37 o 11 7 0 4179.50 3733.91 347.24 o 12 7 0 7230.08 6610.47 614.61 o 13 7 0 563.98 583.28 342.86 o 14 7 0 7.58 -352.38 428.19 o 0 8 0 115206.05 115422.81 1224.67 o 1 8 0 5496.34 6030.32 148.56 o 2 8 0 3625.69 4263.09 138.85 o 3 8 0 11.64 -11.95 70.24 o 4 8 0 68044.85 68125.00 674.16 o 5 8 0 578.22 361.91 124.83 o 6 8 0 3743.39 3837.37 270.69 o 7 8 0 572.56 460.61 151.20 o 8 8 0 14.42 243.99 178.45 o 9 8 0 90.07 -137.92 174.11 o 10 8 0 2754.16 2678.31 292.73 o 11 8 0 472.49 477.32 263.96 o 12 8 0 711.78 1067.12 325.26 o 13 8 0 414.07 434.25 309.49 o 14 8 0 17805.32 16215.69 1233.30 o 1 9 0 211.91 167.43 73.11 o 2 9 0 39691.07 40805.33 427.23 o 3 9 0 7746.04 8658.13 212.60 o 4 9 0 2884.93 2975.82 180.88 o 5 9 0 24352.07 25054.36 486.30 o 6 9 0 7365.63 7684.63 351.80 o 7 9 0 230.17 27.10 148.98 o 8 9 0 661.36 873.44 205.81 o 9 9 0 17649.02 17633.74 586.28 o 10 9 0 14.89 11.15 219.59 o 11 9 0 3202.98 3121.58 486.65 o 12 9 0 6631.74 6386.42 562.79 o 13 9 0 1866.82 2086.95 392.98 o 14 9 0 134.65 -83.06 366.17 o 0 10 0 1169.60 1199.82 161.00 o 1 10 0 8539.42 8903.68 198.67 o 2 10 0 409.20 354.94 90.67 o 3 10 0 13821.37 14322.77 326.03 o 4 10 0 1291.96 1046.04 155.46 o 5 10 0 3621.19 3391.15 210.23 o 6 10 0 10298.31 10436.51 368.34 o 7 10 0 30493.41 30705.39 619.26 o 8 10 0 6046.52 6986.08 625.18 o 9 10 0 105.24 111.04 223.57 o 10 10 0 616.43 709.98 258.18 o 11 10 0 12727.63 11903.68 645.10 o 12 10 0 2884.94 2184.62 350.37 o 13 10 0 847.34 619.06 396.20 o 1 11 0 10202.45 10909.36 257.69 o 2 11 0 9835.10 10017.45 285.95 o 3 11 0 8457.21 8525.94 299.63 o 4 11 0 14181.03 13838.07 374.94 o 5 11 0 7177.82 7477.77 367.09 o 6 11 0 447.92 613.98 185.86 o 7 11 0 246.32 129.85 182.07 o 8 11 0 3729.62 3627.74 345.60 o 9 11 0 6194.94 6227.94 426.30 o 10 11 0 4780.55 4588.12 477.14 o 11 11 0 592.91 210.50 297.34 o 12 11 0 595.88 293.51 339.56 o 0 12 0 5282.76 4949.44 484.59 o 1 12 0 23842.24 24491.83 474.28 o 2 12 0 64.29 -172.95 134.38 o 3 12 0 8352.15 9142.90 321.48 o 4 12 0 2746.93 2735.98 248.66 o 5 12 0 11392.55 11905.09 407.46 o 6 12 0 769.92 572.09 202.45 o 7 12 0 55.02 -79.64 184.11 o 8 12 0 4.04 -61.41 231.85 o 9 12 0 301.98 -28.81 325.49 o 10 12 0 175.57 309.09 268.80 o 11 12 0 1615.80 1858.87 392.72 o 12 12 0 160.01 98.00 387.90 o 1 13 0 12834.47 13418.74 711.94 o 2 13 0 1559.13 1237.45 302.00 o 3 13 0 12998.68 13511.56 427.63 o 4 13 0 5430.41 5682.90 317.47 o 5 13 0 7685.19 7389.49 390.32 o 6 13 0 6129.98 6511.97 434.41 o 7 13 0 979.14 1225.18 266.36 o 8 13 0 7033.70 7500.92 487.48 o 9 13 0 223.83 104.76 269.16 o 10 13 0 10556.97 10219.07 574.24 o 11 13 0 3602.52 2955.10 412.54 o 0 14 0 923.38 1484.08 721.91 o 1 14 0 907.72 1121.10 572.48 o 2 14 0 6509.29 6059.01 583.18 o 3 14 0 3602.89 4236.91 830.84 o 4 14 0 5881.60 5250.89 574.03 o 5 14 0 148.78 -22.55 252.57 o 6 14 0 18630.49 18989.17 672.38 o 7 14 0 3298.40 3369.49 459.43 o 8 14 0 13489.61 14894.03 820.45 o 9 14 0 700.44 532.22 331.01 o 10 14 0 4460.35 4573.28 707.49 o 1 15 0 4603.92 4085.38 701.79 o 2 15 0 10241.22 9969.49 970.73 o 3 15 0 10497.45 9971.07 729.96 o 4 15 0 1406.54 1076.66 446.93 o 5 15 0 4553.07 4121.84 860.88 o 6 15 0 6466.42 6375.71 665.24 o 7 15 0 8.07 388.72 324.03 o 8 15 0 1693.57 2685.93 795.92 o 0 16 0 25112.71 24795.28 1877.58 o 1 16 0 4805.61 4769.70 876.09 o 2 16 0 944.24 945.57 439.05 o 3 16 0 674.66 304.54 430.08 o 4 16 0 10077.64 9377.07 775.77 o 5 16 0 1829.06 1483.57 642.91 o 6 16 0 675.50 458.89 458.36 o 7 16 0 130.09 304.25 461.57 o 1 17 0 962.60 733.41 972.63 o 2 17 0 8323.99 8950.53 1109.61 o 3 17 0 436.72 140.96 457.15 o 4 17 0 1043.29 1469.30 526.07 o 5 17 0 6529.94 5835.96 826.21 o 0 18 0 15.44 -1052.15 743.79 o 1 18 0 3.39 -241.92 541.42 o -15 0 1 2873.18 3498.04 646.61 o -13 0 1 841.47 1941.19 473.02 o -11 0 1 66.65 -441.72 337.60 o -9 0 1 16490.79 15136.67 850.65 o -7 0 1 10504.89 10055.47 421.54 o -5 0 1 138467.75 141759.95 2215.51 o -3 0 1 35311.79 36145.54 1140.23 o -1 0 1 151877.97 162602.98 2811.22 o 1 0 1 119744.48 127039.22 1388.76 o 3 0 1 95718.52 100308.02 1174.92 o 5 0 1 1741.71 1964.97 190.86 o 7 0 1 7030.26 7009.65 347.76 o 9 0 1 37056.29 36281.12 1082.06 o 11 0 1 18232.37 18434.48 893.79 o 13 0 1 19154.17 18759.55 1018.96 o 15 0 1 9926.73 9246.99 872.41 o -16 1 1 213.33 825.90 415.32 o -15 1 1 570.63 670.94 322.52 o -14 1 1 10582.95 10678.40 664.26 o -13 1 1 3185.97 3060.06 389.88 o -12 1 1 5198.65 5474.78 429.87 o -11 1 1 4522.35 4400.03 557.35 o -10 1 1 11420.96 11566.38 446.85 o -9 1 1 4863.47 5728.60 393.85 o -8 1 1 26072.22 24748.05 498.46 o -7 1 1 37147.83 38325.20 615.57 o -6 1 1 3414.28 4232.00 188.78 o -5 1 1 152.53 362.55 112.58 o -4 1 1 4569.81 5595.40 205.26 o -3 1 1 100033.32 106688.73 1419.28 o -2 1 1 7728.63 9008.78 212.92 o -1 1 1 23812.01 25698.69 376.91 o 0 1 1 78157.80 81088.92 1169.10 o 1 1 1 44351.43 46989.44 473.36 o 2 1 1 3151.38 3117.08 72.84 o 3 1 1 6466.87 7185.31 142.42 o 4 1 1 71046.88 69474.13 715.92 o 5 1 1 13990.83 13974.74 341.92 o 6 1 1 22142.97 23631.71 558.17 o 7 1 1 6615.91 6426.30 234.03 o 8 1 1 1323.54 1028.14 164.82 o 9 1 1 7222.96 7343.73 336.78 o 10 1 1 4532.99 4613.61 307.61 o 11 1 1 12958.13 12474.21 539.45 o 12 1 1 881.92 1119.71 268.03 o 13 1 1 6471.91 6724.58 488.04 o 14 1 1 1765.02 1535.46 347.32 o 15 1 1 3289.80 3802.74 457.31 o -16 2 1 5747.15 6474.01 674.24 o -15 2 1 3729.62 3513.79 465.60 o -14 2 1 824.89 753.08 324.41 o -13 2 1 4199.29 4349.56 539.76 o -12 2 1 30255.79 30185.28 762.81 o -11 2 1 27150.92 25120.95 666.16 o -10 2 1 9970.41 9516.38 411.56 o -9 2 1 248.29 467.95 153.67 o -8 2 1 13806.32 13235.34 337.66 o -7 2 1 26543.56 25813.89 586.92 o -6 2 1 30059.44 30685.42 506.80 o -5 2 1 296.55 230.11 112.52 o -4 2 1 2116.18 2430.22 153.21 o -3 2 1 262.35 116.98 74.37 o -2 2 1 20165.54 20614.16 357.49 o -1 2 1 65.13 116.85 34.12 o 0 2 1 3437.34 3895.11 112.85 o 1 2 1 21447.45 22673.61 413.44 o 2 2 1 54388.63 53329.26 464.96 o 3 2 1 21170.54 20023.02 225.82 o 4 2 1 26660.58 26374.66 277.50 o 5 2 1 11129.14 11349.64 207.38 o 6 2 1 45627.57 44474.61 506.37 o 7 2 1 51411.38 50245.72 676.69 o 8 2 1 6600.95 7075.73 310.23 o 9 2 1 1941.72 1806.34 213.87 o 10 2 1 4026.54 3824.14 291.57 o 11 2 1 1022.97 507.78 199.21 o 12 2 1 12.39 203.59 222.14 o 13 2 1 169.43 -100.94 242.43 o 14 2 1 184.11 536.65 285.76 o 15 2 1 91.83 956.38 403.55 o -16 3 1 3939.86 3694.81 857.89 o -15 3 1 4024.91 4076.28 479.50 o -14 3 1 2438.38 1970.33 373.62 o -13 3 1 9434.32 10265.68 557.44 o -12 3 1 842.07 1182.04 250.27 o -11 3 1 954.98 861.73 252.11 o -10 3 1 3902.77 4060.13 309.44 o -9 3 1 28067.71 27948.57 589.27 o -8 3 1 1254.06 1015.52 188.06 o -7 3 1 25741.95 25697.26 380.81 o -6 3 1 35859.63 35644.45 604.34 o -5 3 1 4925.28 5083.34 172.32 o -4 3 1 11759.19 11791.17 229.73 o -3 3 1 5891.53 6748.15 169.74 o -2 3 1 62219.33 63836.28 637.34 o -1 3 1 13115.36 13168.50 166.10 o 0 3 1 16550.32 17188.73 205.89 o 1 3 1 27761.85 26983.74 293.91 o 2 3 1 15992.28 15798.20 226.01 o 3 3 1 25143.87 24133.08 277.67 o 4 3 1 11014.57 10828.67 174.04 o 5 3 1 32740.19 31456.10 495.87 o 6 3 1 1952.50 2138.28 160.97 o 7 3 1 2888.60 3372.34 183.82 o 8 3 1 13451.33 13056.37 374.76 o 9 3 1 8329.26 7759.62 471.42 o 10 3 1 665.87 509.39 191.58 o 11 3 1 6124.13 6742.39 392.24 o 12 3 1 17511.45 16606.93 571.19 o 13 3 1 2513.89 3036.32 444.42 o 14 3 1 41.46 176.79 348.04 o 15 3 1 1.61 520.16 404.16 o -15 4 1 41.94 525.92 394.16 o -14 4 1 5402.00 5280.53 515.95 o -13 4 1 136.14 311.43 240.73 o -12 4 1 90.25 67.77 199.62 o -11 4 1 1.32 77.83 216.66 o -10 4 1 4500.99 4278.38 293.68 o -9 4 1 2189.87 2030.67 247.02 o -8 4 1 21662.56 18861.79 507.39 o -7 4 1 162.12 104.27 103.04 o -6 4 1 35522.05 34860.13 552.23 o -5 4 1 3497.14 3531.88 151.87 o -4 4 1 141193.48 139452.92 1332.61 o -3 4 1 690.61 737.77 115.02 o -2 4 1 2068.38 2495.40 118.04 o -1 4 1 3851.24 4918.51 187.32 o 0 4 1 117416.30 120740.59 982.25 o 1 4 1 1754.44 1829.67 79.56 o 2 4 1 20194.09 20821.71 276.70 o 3 4 1 1325.38 1530.58 96.12 o 4 4 1 1340.75 1333.29 88.27 o 5 4 1 81.55 8.68 68.12 o 6 4 1 2355.75 2521.92 148.92 o 7 4 1 1332.82 1489.92 121.97 o 8 4 1 7812.71 7920.93 311.10 o 9 4 1 13.16 -180.64 143.38 o 10 4 1 38639.96 38798.13 1156.41 o 11 4 1 470.08 839.43 218.27 o 12 4 1 162.11 157.84 247.41 o 13 4 1 253.00 235.18 276.20 o 14 4 1 18254.26 19970.72 972.23 o 15 4 1 83.65 336.11 489.20 o -15 5 1 3542.13 3490.34 566.08 o -14 5 1 895.10 808.16 340.50 o -13 5 1 11664.16 11512.76 631.47 o -12 5 1 715.74 1045.06 249.66 o -11 5 1 1050.65 1026.11 214.69 o -10 5 1 4114.12 4054.91 315.02 o -9 5 1 18416.67 18390.60 537.45 o -8 5 1 4495.56 4341.92 420.13 o -7 5 1 586.95 159.19 101.17 o -6 5 1 43979.13 42236.82 565.08 o -5 5 1 20.99 59.97 87.54 o -4 5 1 259.79 239.18 88.39 o -3 5 1 6580.38 7557.28 229.38 o -2 5 1 80099.15 81737.30 778.12 o -1 5 1 26273.87 27376.46 271.32 o 0 5 1 3.16 -55.10 43.92 o 1 5 1 42096.68 41872.14 373.74 o 2 5 1 40672.95 41457.35 418.60 o 3 5 1 7728.61 7802.57 191.48 o 4 5 1 1159.67 1502.99 99.68 o 5 5 1 85960.34 85937.66 830.91 o 6 5 1 705.93 708.59 103.03 o 7 5 1 489.49 392.28 155.30 o 8 5 1 16355.45 15336.86 390.20 o 9 5 1 3173.14 3630.90 259.63 o 10 5 1 53.23 275.19 216.76 o 11 5 1 337.71 316.19 234.51 o 12 5 1 15026.45 15888.78 845.95 o 13 5 1 237.07 549.06 301.71 o 14 5 1 361.20 72.21 370.83 o 15 5 1 1292.35 1162.30 748.20 o -15 6 1 6097.74 5352.47 655.75 o -14 6 1 192.70 440.06 324.72 o -13 6 1 1963.79 2293.99 479.91 o -12 6 1 5581.89 6109.54 496.71 o -11 6 1 22326.69 22030.98 779.78 o -10 6 1 10669.61 10657.77 457.38 o -9 6 1 2831.91 3024.73 445.20 o -8 6 1 2975.63 3156.82 265.90 o -7 6 1 37474.24 37410.52 558.89 o -6 6 1 9951.06 9837.68 271.92 o -5 6 1 184.48 122.73 98.73 o -4 6 1 1530.03 1568.85 108.09 o -3 6 1 372.77 225.31 68.69 o -2 6 1 2080.17 1799.51 103.17 o -1 6 1 10219.69 9668.34 156.11 o 0 6 1 274.56 204.91 55.67 o 1 6 1 53417.30 56053.16 439.70 o 2 6 1 33706.16 33638.79 328.80 o 3 6 1 72781.16 71811.38 672.60 o 4 6 1 4329.79 3928.12 142.59 o 5 6 1 1945.06 1949.09 149.17 o 6 6 1 14858.01 15277.68 362.19 o 7 6 1 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