#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:31:11 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181060 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/40/2214082.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_2214082_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'Hrib, Cristian G.' 'Beer, Stephan' 'Tamm, Matthias' _publ_section_title ; A tetragonal polymorph of tetra-\m~3~-chlorido-tetrakis[(\h^5^-pentamethylcyclopentadienyl)ruthenium(II)] ; _journal_coeditor_code BT2380 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1785 _journal_volume 63 _journal_year 2007 _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.0733 _cell_length_b 12.0733 _cell_length_c 14.9611 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.6997 _cod_data_source_file bt2380Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' steph72 in I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.14 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 1 1 0 52070.13 54137.88 957.65 o 0 2 0 317.30 268.02 13.30 o 2 2 0 1579.95 1346.91 42.23 o -1 3 0 40103.27 40819.06 648.32 o 1 3 0 614.65 585.00 30.57 o 3 3 0 2920.13 2821.61 55.76 o -2 4 0 100115.27 99549.34 1436.35 o 0 4 0 73644.91 76518.80 1106.35 o 2 4 0 17373.41 17811.91 275.29 o 4 4 0 15653.92 15542.03 258.51 o -3 5 0 14472.56 14358.73 259.08 o -1 5 0 73717.08 73166.22 1277.38 o 1 5 0 877.92 784.21 40.42 o 3 5 0 58862.80 59485.11 952.55 o 5 5 0 15871.92 15891.57 267.45 o -4 6 0 16.66 35.48 26.01 o -2 6 0 14186.54 13863.10 211.23 o 0 6 0 13349.50 13470.16 225.10 o 2 6 0 46558.04 48435.51 654.21 o 4 6 0 46573.50 46053.31 744.00 o 6 6 0 2015.32 1898.53 70.53 o -5 7 0 10228.11 10412.12 210.40 o -3 7 0 7937.01 8371.03 163.94 o -1 7 0 7.08 2.96 21.06 o 1 7 0 650.96 540.52 34.25 o 3 7 0 16706.09 16818.22 284.02 o 5 7 0 2595.74 2701.04 70.55 o 7 7 0 19363.77 20381.23 347.80 o -6 8 0 22924.97 23550.33 397.24 o -4 8 0 786.37 759.67 46.01 o -2 8 0 44263.49 44355.95 713.58 o 0 8 0 166.61 94.44 26.32 o 2 8 0 6085.07 5770.64 185.71 o 4 8 0 1379.85 1257.94 54.37 o 6 8 0 4288.00 4077.51 96.29 o 8 8 0 11321.35 11793.19 218.69 o -7 9 0 14326.94 15326.00 274.02 o -5 9 0 1432.13 1311.25 74.76 o -3 9 0 25009.72 25659.78 426.71 o -1 9 0 13940.90 13878.35 219.36 o 1 9 0 9858.30 9674.95 272.38 o 3 9 0 14796.76 15054.73 269.89 o 5 9 0 1162.57 993.79 58.68 o 7 9 0 9.52 -51.91 59.89 o 9 9 0 388.38 267.59 58.59 o -8 10 0 8.94 -57.66 57.66 o -6 10 0 426.30 413.49 62.02 o -4 10 0 1975.05 1834.45 97.10 o -2 10 0 21828.00 22316.74 342.44 o 0 10 0 265.65 175.39 40.73 o 2 10 0 32423.57 33685.32 624.86 o 4 10 0 4758.54 4540.47 106.81 o 6 10 0 13454.22 14323.74 259.70 o 8 10 0 4658.41 4368.35 116.59 o 10 10 0 1201.28 1079.14 85.16 o -9 11 0 1167.21 1181.51 89.64 o -7 11 0 4279.37 4310.05 129.33 o -5 11 0 795.36 797.49 83.28 o -3 11 0 133.37 166.99 56.85 o -1 11 0 2478.04 2659.12 78.35 o 1 11 0 5437.96 5351.73 137.95 o 3 11 0 21073.49 21248.90 410.98 o 5 11 0 3384.44 3104.18 94.73 o 7 11 0 20940.46 21257.89 373.50 o 9 11 0 193.87 237.45 69.59 o 11 11 0 4089.42 4139.38 136.98 o -10 12 0 37.64 41.84 87.88 o -8 12 0 13074.75 14356.99 334.16 o -6 12 0 2544.29 2522.40 115.08 o -4 12 0 3122.27 3249.82 166.09 o -2 12 0 3889.58 3946.26 128.58 o 0 12 0 23.58 1.90 62.73 o 2 12 0 1077.24 947.33 79.22 o 4 12 0 13.99 -66.22 66.22 o 6 12 0 8973.42 8858.94 183.62 o 8 12 0 2646.87 2549.68 104.03 o 10 12 0 4273.07 4173.41 137.67 o 12 12 0 3902.72 4097.73 156.95 o -11 13 0 66.93 80.09 117.61 o -9 13 0 4940.62 5191.48 159.35 o -7 13 0 6351.64 6640.42 164.89 o -5 13 0 1557.50 1412.08 110.50 o -3 13 0 20006.68 20114.38 784.29 o -1 13 0 26.28 -41.18 83.64 o 1 13 0 5446.00 5331.40 151.70 o 3 13 0 234.75 191.37 75.54 o 5 13 0 27.45 -71.55 78.26 o 7 13 0 1660.20 1579.97 96.97 o 9 13 0 227.68 325.19 88.43 o 11 13 0 8509.80 8877.96 268.56 o -10 14 0 62.97 -55.93 114.33 o -8 14 0 1293.64 1262.26 133.24 o -6 14 0 48.69 -101.64 101.64 o -4 14 0 8179.31 9268.03 877.30 o -2 14 0 2906.82 2730.05 192.14 o 0 14 0 8164.93 8631.39 269.73 o 2 14 0 7245.32 7170.11 217.91 o 4 14 0 1475.22 1492.78 128.05 o 6 14 0 2047.15 2060.25 125.04 o 8 14 0 18.63 -57.00 107.57 o 10 14 0 126.36 -107.47 347.51 o -7 15 0 267.84 306.83 137.51 o -5 15 0 283.61 316.85 157.60 o -3 15 0 1606.67 1563.47 248.38 o -1 15 0 81.58 4.30 136.20 o 1 15 0 9852.61 10318.02 373.25 o 3 15 0 680.32 723.36 108.75 o 5 15 0 10168.41 10597.38 257.46 o 7 15 0 1900.90 1763.50 142.77 o -6 16 0 57.21 -14.26 133.68 o -4 16 0 403.54 448.11 176.40 o -2 16 0 84.17 -109.40 160.14 o 0 16 0 574.25 518.21 162.52 o 2 16 0 2339.50 2083.65 207.94 o 4 16 0 3518.98 3631.92 195.73 o 6 16 0 3202.04 3695.08 284.69 o -1 17 0 595.10 736.86 182.97 o 1 17 0 118.57 20.62 181.11 o 1 0 1 105544.27 113608.38 2047.73 o 3 0 1 19257.74 19606.14 288.49 o 5 0 1 40398.15 40815.11 555.04 o 7 0 1 9129.17 9409.97 150.86 o 9 0 1 390.88 334.76 32.94 o 11 0 1 3993.43 4147.88 117.71 o 13 0 1 3298.80 3151.81 119.20 o 15 0 1 3763.52 3899.87 262.10 o 17 0 1 388.55 383.56 181.42 o -16 1 1 2189.66 2177.08 205.53 o -14 1 1 6999.85 7133.86 186.68 o -12 1 1 647.69 609.38 68.01 o -10 1 1 8835.48 8852.72 222.73 o -8 1 1 3494.37 3348.13 106.42 o -6 1 1 5803.71 5502.56 136.04 o -4 1 1 7819.64 7165.09 130.26 o -2 1 1 45405.49 47328.36 792.29 o 0 1 1 105698.69 115385.61 2019.20 o 2 1 1 8834.52 9013.85 160.09 o 4 1 1 93205.95 97170.16 1534.09 o 6 1 1 18745.79 19182.31 264.99 o 8 1 1 12286.20 12185.58 192.96 o 10 1 1 8543.80 8283.27 145.43 o 12 1 1 2206.53 2257.77 100.52 o 14 1 1 2537.19 2545.75 172.10 o 16 1 1 1220.46 1302.85 184.51 o -17 2 1 1374.49 1297.35 231.10 o -15 2 1 5994.29 5877.28 261.60 o -13 2 1 1948.30 1891.44 103.97 o -11 2 1 13327.78 13551.84 273.92 o -9 2 1 23515.37 23560.02 605.74 o -7 2 1 7977.62 7915.67 196.73 o -5 2 1 25941.82 25172.11 374.25 o -3 2 1 2441.02 2315.28 71.29 o -1 2 1 8804.05 8984.67 134.16 o 1 2 1 45446.97 47461.27 636.20 o 3 2 1 12056.30 11724.04 186.10 o 5 2 1 61628.73 63140.71 854.51 o 7 2 1 5100.76 4771.90 184.19 o 9 2 1 30170.88 30022.22 453.94 o 11 2 1 4530.68 4442.15 108.44 o 13 2 1 6229.21 6082.49 235.43 o 15 2 1 3730.20 3322.55 205.93 o 17 2 1 290.38 458.63 262.04 o -16 3 1 3012.26 3108.54 189.66 o -14 3 1 1002.76 1342.33 198.69 o -12 3 1 3963.48 3989.25 123.60 o -10 3 1 21828.79 22232.38 422.36 o -8 3 1 2243.78 2198.25 56.66 o -6 3 1 43298.39 42481.34 580.88 o -4 3 1 15497.25 14588.38 203.68 o -2 3 1 12035.42 11921.36 214.96 o 0 3 1 19203.61 19795.99 372.06 o 2 3 1 2437.87 2411.05 52.54 o 4 3 1 3325.43 3240.76 64.47 o 6 3 1 11028.73 11045.18 296.03 o 8 3 1 20562.65 20790.86 316.39 o 10 3 1 9104.45 8598.77 213.80 o 12 3 1 6318.39 6505.26 180.11 o 14 3 1 6880.12 6764.37 267.19 o 16 3 1 389.90 248.50 236.86 o -15 4 1 2356.55 2391.46 137.02 o -13 4 1 3187.31 2985.15 119.30 o -11 4 1 3672.47 3567.29 113.68 o -9 4 1 3616.74 3430.41 86.66 o -7 4 1 13740.43 13463.26 233.13 o -5 4 1 35868.43 35707.77 490.27 o -3 4 1 3307.95 3006.81 78.18 o -1 4 1 93113.25 95972.98 1526.54 o 1 4 1 7820.70 7393.80 113.03 o 3 4 1 15426.58 14854.27 243.61 o 5 4 1 7362.53 7549.29 151.28 o 7 4 1 2900.89 2691.19 96.22 o 9 4 1 6409.11 6406.05 145.88 o 11 4 1 3874.47 3783.25 136.80 o 13 4 1 10353.54 10390.03 262.67 o 15 4 1 864.65 836.75 158.30 o -16 5 1 4783.53 4838.62 188.21 o -14 5 1 2305.62 2146.13 123.12 o -12 5 1 3749.97 3660.72 123.69 o -10 5 1 1866.21 1811.18 71.14 o -8 5 1 3877.78 3639.87 87.22 o -6 5 1 10742.80 10489.62 241.75 o -4 5 1 7324.70 7427.66 120.67 o -2 5 1 61752.62 64298.90 1011.26 o 0 5 1 40405.57 41630.48 657.90 o 2 5 1 25958.96 25342.30 372.98 o 4 5 1 35922.22 36655.71 584.92 o 6 5 1 2589.65 2569.71 65.45 o 8 5 1 4695.97 4640.35 116.95 o 10 5 1 1604.34 1528.55 83.04 o 12 5 1 17.42 16.79 71.71 o 14 5 1 4113.01 3936.47 179.45 o 16 5 1 636.97 414.99 184.76 o -15 6 1 5418.45 5352.14 183.48 o -13 6 1 648.24 731.69 90.40 o -11 6 1 13819.54 13811.90 252.33 o -9 6 1 1208.76 1163.22 62.23 o -7 6 1 3987.44 3753.68 89.59 o -5 6 1 2608.09 2675.23 59.10 o -3 6 1 11048.93 11038.67 212.17 o -1 6 1 18795.57 19127.09 317.92 o 1 6 1 5795.55 5713.87 103.85 o 3 6 1 43212.96 43454.35 693.11 o 5 6 1 10731.06 10739.29 186.72 o 7 6 1 17960.72 18224.16 313.98 o 9 6 1 9907.77 9939.13 213.13 o 11 6 1 1551.97 1578.39 94.17 o 13 6 1 1318.29 1284.89 130.51 o 15 6 1 1634.77 1987.81 210.07 o -14 7 1 1348.47 1336.38 118.39 o -12 7 1 6259.51 6088.00 147.51 o -10 7 1 9363.83 9331.61 186.00 o -8 7 1 5466.74 5418.21 118.61 o -6 7 1 18006.64 18741.45 326.96 o -4 7 1 2914.99 2728.15 79.33 o -2 7 1 5088.96 4759.50 146.50 o 0 7 1 9091.26 9365.70 164.54 o 2 7 1 8029.21 7919.72 129.34 o 4 7 1 13694.83 13474.07 232.63 o 6 7 1 4006.45 4007.55 160.65 o 8 7 1 23367.31 24308.15 410.23 o 10 7 1 35.36 132.79 52.99 o 12 7 1 6429.16 6592.55 156.19 o 14 7 1 1422.09 1590.68 116.32 o -15 8 1 102.86 -89.07 124.44 o -13 8 1 2735.00 2852.83 168.23 o -11 8 1 3055.84 2936.55 110.39 o -9 8 1 2535.05 2516.20 88.00 o -7 8 1 23403.64 24158.36 410.61 o -5 8 1 4709.05 4727.58 121.77 o -3 8 1 20496.41 20953.19 317.30 o -1 8 1 12339.48 12311.24 212.64 o 1 8 1 3472.89 3344.22 77.68 o 3 8 1 2228.49 2178.27 63.63 o 5 8 1 3881.07 3636.26 87.91 o 7 8 1 5452.36 5232.97 117.47 o 9 8 1 6145.86 6331.87 139.31 o 11 8 1 4316.01 4310.79 124.84 o 13 8 1 7480.52 8067.12 189.46 o 15 8 1 525.72 474.91 129.94 o -14 9 1 1829.64 1754.77 123.86 o -12 9 1 736.50 753.86 84.03 o -10 9 1 1308.34 1256.76 92.87 o -8 9 1 6162.97 6170.56 140.02 o -6 9 1 9872.42 9931.23 188.00 o -4 9 1 6422.87 6260.10 169.86 o -2 9 1 30232.45 30814.61 498.84 o 0 9 1 392.53 351.00 37.76 o 2 9 1 23536.54 23934.80 394.13 o 4 9 1 3585.97 3421.74 86.57 o 6 9 1 1209.54 1241.02 63.40 o 8 9 1 2532.42 2557.49 87.23 o 10 9 1 1248.69 1255.98 100.46 o 12 9 1 3821.46 3809.50 189.63 o 14 9 1 864.73 1099.37 113.72 o -13 10 1 2055.11 2158.30 130.11 o -11 10 1 3511.93 3594.24 120.14 o -9 10 1 1257.67 1219.07 92.82 o -7 10 1 35.76 37.06 52.32 o -5 10 1 1601.82 1530.49 82.53 o -3 10 1 9100.88 8695.31 166.67 o -1 10 1 8531.97 8459.99 146.56 o 1 10 1 8808.95 8649.50 150.39 o 3 10 1 21871.55 21982.73 422.45 o 5 10 1 1869.98 1711.49 71.07 o 7 10 1 9336.09 9502.03 186.45 o 9 10 1 1306.85 1331.41 81.50 o 11 10 1 251.28 307.11 79.52 o 13 10 1 1975.09 2094.28 129.66 o -12 11 1 6548.19 6593.13 177.69 o -10 11 1 250.42 162.71 79.63 o -8 11 1 4309.82 4419.12 123.32 o -6 11 1 1561.47 1552.71 81.47 o -4 11 1 3885.50 3873.81 134.71 o -2 11 1 4499.36 4464.80 99.46 o 0 11 1 4020.96 4063.85 150.47 o 2 11 1 13306.48 13264.79 273.79 o 4 11 1 3660.47 3641.52 119.30 o 6 11 1 13810.66 13377.99 251.26 o 8 11 1 3059.10 2847.94 111.81 o 10 11 1 3510.45 3468.05 120.25 o 12 11 1 2102.31 2195.39 128.09 o -11 12 1 2112.54 2087.94 128.26 o -9 12 1 3832.87 3861.24 132.42 o -7 12 1 6410.38 6460.72 154.74 o -5 12 1 15.50 -69.46 69.46 o -3 12 1 6335.66 6227.33 185.87 o -1 12 1 2212.87 2279.46 89.04 o 1 12 1 653.21 635.25 69.67 o 3 12 1 3948.72 3657.47 121.34 o 5 12 1 3744.48 3470.63 123.01 o 7 12 1 6250.00 6230.16 147.13 o 9 12 1 725.08 758.38 84.08 o 11 12 1 6554.15 6671.32 176.95 o -10 13 1 1974.83 2155.36 139.90 o -8 13 1 7485.12 7758.84 213.86 o -6 13 1 1316.55 1341.40 154.70 o -4 13 1 10324.37 9106.59 519.36 o -2 13 1 6229.94 6217.92 234.91 o 0 13 1 3280.24 3081.77 118.94 o 2 13 1 1949.20 1937.61 126.84 o 4 13 1 3179.24 3018.74 133.90 o 6 13 1 647.94 639.99 89.99 o 8 13 1 2712.69 2778.22 129.73 o 10 13 1 2052.96 1996.24 125.06 o -9 14 1 872.21 1070.28 120.55 o -7 14 1 1420.49 1465.89 112.00 o -5 14 1 4119.77 4126.90 175.41 o -3 14 1 6879.92 6657.27 372.75 o -1 14 1 2540.73 2353.68 201.64 o 1 14 1 6997.06 6990.35 186.21 o 3 14 1 1004.22 1155.78 108.22 o 5 14 1 2287.56 2212.40 122.10 o 7 14 1 1344.44 1303.95 119.13 o 9 14 1 1831.41 1793.87 123.30 o -8 15 1 523.79 570.44 118.11 o -6 15 1 1637.56 1659.86 136.71 o -4 15 1 866.51 856.07 155.47 o -2 15 1 3723.65 3551.27 203.55 o 0 15 1 3779.96 3549.80 207.78 o 2 15 1 5983.18 6293.42 245.21 o 4 15 1 2350.06 2065.97 135.23 o 6 15 1 5389.01 5287.42 182.68 o 8 15 1 102.47 14.39 157.03 o -5 16 1 638.81 564.25 184.22 o -3 16 1 387.11 364.20 226.53 o -1 16 1 1217.41 1202.98 180.50 o 1 16 1 2184.97 2086.36 205.77 o 3 16 1 3010.85 2832.88 160.18 o 5 16 1 4786.66 5098.71 189.91 o -2 17 1 290.70 37.42 253.37 o 0 17 1 392.65 702.57 186.57 o 2 17 1 1372.21 1104.94 206.84 o 0 0 2 13873.02 14786.41 335.82 o 2 0 2 16067.15 16853.94 247.77 o 4 0 2 23801.68 24480.19 397.78 o 6 0 2 19314.48 19574.05 270.58 o 8 0 2 8074.57 7850.35 122.50 o 10 0 2 5764.85 5822.20 109.89 o 12 0 2 5330.71 5481.38 187.68 o 14 0 2 2457.39 2258.76 170.26 o 16 0 2 1150.54 1119.76 180.15 o -17 1 2 361.12 277.10 183.48 o -15 1 2 2068.25 2114.66 152.69 o -13 1 2 1614.43 1622.59 102.85 o -11 1 2 7407.48 7572.34 170.66 o -9 1 2 2698.53 2600.30 71.91 o -7 1 2 19015.05 19291.84 311.48 o -5 1 2 3410.39 3238.92 94.52 o -3 1 2 6251.72 6013.56 93.53 o -1 1 2 43954.64 46274.20 678.22 o 1 1 2 44108.05 47561.09 632.11 o 3 1 2 6625.61 6245.28 149.25 o 5 1 2 13704.67 12874.13 264.31 o 7 1 2 4621.93 4610.57 77.02 o 9 1 2 5486.21 5298.12 95.38 o 11 1 2 10745.92 10877.96 184.07 o 13 1 2 130.72 -29.42 103.45 o 15 1 2 6611.71 6335.95 261.97 o 17 1 2 727.95 912.38 504.07 o -16 2 2 4199.99 5017.76 460.73 o -14 2 2 1355.77 1378.20 111.09 o -12 2 2 873.08 835.51 75.68 o -10 2 2 5140.12 5236.17 129.85 o -8 2 2 2162.40 1698.60 79.72 o -6 2 2 10831.85 10287.91 172.52 o -4 2 2 9631.45 9395.88 144.63 o -2 2 2 28514.06 28626.46 482.51 o 0 2 2 16083.78 16971.60 302.86 o 2 2 2 28352.20 29776.72 464.17 o 4 2 2 11523.26 10688.37 179.50 o 6 2 2 9634.81 9597.81 172.53 o 8 2 2 7031.50 6596.42 114.55 o 10 2 2 7758.47 7849.74 138.99 o 12 2 2 2771.58 2513.98 180.02 o 14 2 2 5595.69 5569.13 234.96 o 16 2 2 3599.24 3791.74 232.62 o -15 3 2 1993.11 2118.98 132.26 o -13 3 2 4195.56 4157.37 137.18 o -11 3 2 5070.86 4931.46 133.72 o -9 3 2 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