#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217206.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_2217206_Fobs loop_ _publ_author_name 'Curtiss, Ashley B. S.' 'Musie, Ghezai T.' 'Powell, Douglas R.' _publ_section_title ; Bis(tetramethylammonium) tetrachloridozincate(II), phase VI ; _journal_coeditor_code MG2041 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m183 _journal_volume 64 _journal_year 2008 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.9114 _cell_length_b 15.1050 _cell_length_c 36.4930 _exptl_crystal_F_000 2208.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file mg2041Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 07088 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 626.25 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 392187.00 384827.66 25252.03 o 4 0 0 131077.86 143612.27 3805.01 o 6 0 0 2426.44 2591.20 146.56 o 8 0 0 11926.00 12375.31 627.83 o 1 1 0 43957.94 48545.12 916.29 o 2 1 0 632.64 658.93 29.50 o 3 1 0 55.30 72.83 58.16 o 4 1 0 3397.46 3477.69 97.59 o 5 1 0 41592.95 44182.11 863.31 o 6 1 0 3083.36 3219.16 96.65 o 7 1 0 928.33 947.07 69.24 o 8 1 0 3324.50 3067.41 246.80 o 9 1 0 1776.42 1915.05 229.82 o 10 1 0 175.25 422.11 164.42 o 0 2 0 14668.90 14041.21 329.86 o 1 2 0 187.43 167.52 16.91 o 2 2 0 127046.17 141875.70 2368.84 o 3 2 0 375.71 383.66 26.97 o 4 2 0 847.81 913.26 65.25 o 5 2 0 163.67 198.71 32.31 o 6 2 0 509.46 555.91 47.27 o 7 2 0 4051.55 4045.38 130.11 o 8 2 0 446.35 401.21 77.72 o 9 2 0 6648.69 6976.55 542.89 o 10 2 0 10.29 1.92 82.34 o 1 3 0 277992.63 298031.22 4969.00 o 2 3 0 139.24 115.35 16.40 o 3 3 0 142188.77 154114.31 2577.48 o 4 3 0 2798.29 2915.01 87.24 o 5 3 0 52666.27 55420.76 960.50 o 6 3 0 415.94 504.22 39.57 o 7 3 0 688.40 751.31 77.35 o 8 3 0 665.34 694.90 81.30 o 9 3 0 2357.31 2476.74 192.63 o 10 3 0 885.73 1030.68 149.61 o 0 4 0 361541.25 365464.38 7851.96 o 1 4 0 3020.01 3008.56 75.62 o 2 4 0 16109.36 15571.37 321.34 o 3 4 0 1730.79 1737.86 86.60 o 4 4 0 26752.02 27630.29 494.37 o 5 4 0 164.64 229.61 30.40 o 6 4 0 10417.38 10338.85 227.62 o 7 4 0 1565.63 1482.68 96.71 o 8 4 0 3245.47 3072.45 161.32 o 9 4 0 2992.52 2982.75 200.29 o 10 4 0 4205.13 4263.32 256.50 o 1 5 0 3967.55 4216.71 89.09 o 2 5 0 15.74 -4.83 21.36 o 3 5 0 23271.08 24040.13 489.42 o 4 5 0 14381.88 15191.36 289.14 o 5 5 0 858.01 924.34 57.32 o 6 5 0 98.74 99.39 34.82 o 7 5 0 9808.81 10092.64 305.56 o 8 5 0 1670.94 1590.55 110.62 o 9 5 0 1094.80 1070.22 144.09 o 10 5 0 2282.22 2842.09 217.77 o 0 6 0 8519.29 7699.29 260.09 o 1 6 0 601.67 568.53 30.95 o 2 6 0 160223.53 168753.44 3173.96 o 3 6 0 830.21 804.81 51.85 o 4 6 0 25179.96 25548.23 529.78 o 5 6 0 9940.69 9852.74 242.18 o 6 6 0 1557.24 1560.49 140.18 o 7 6 0 79.17 144.99 73.43 o 8 6 0 1875.38 1736.61 155.84 o 9 6 0 6201.08 6072.57 304.83 o 10 6 0 3526.65 3461.72 239.61 o 1 7 0 144773.19 149902.11 2307.46 o 2 7 0 3316.55 3067.87 102.61 o 3 7 0 70530.52 74441.64 1438.17 o 4 7 0 211.52 302.91 43.36 o 5 7 0 447.81 596.52 58.27 o 6 7 0 3088.30 2988.96 116.53 o 7 7 0 1881.50 2250.52 263.28 o 8 7 0 58.19 84.73 57.12 o 9 7 0 827.83 746.08 95.90 o 10 7 0 36.75 -41.10 92.36 o 0 8 0 508.91 468.93 51.17 o 1 8 0 3.74 23.00 19.97 o 2 8 0 77.46 98.35 30.01 o 3 8 0 2185.13 2229.61 92.35 o 4 8 0 2092.37 2191.76 93.87 o 5 8 0 4.72 43.74 37.20 o 6 8 0 1385.55 1456.67 106.02 o 7 8 0 5430.72 5370.32 212.34 o 8 8 0 370.45 313.61 74.56 o 9 8 0 114.71 184.44 68.80 o 1 9 0 70734.18 71446.88 1131.51 o 2 9 0 1205.34 1019.97 73.28 o 3 9 0 29316.72 29274.75 615.11 o 4 9 0 13.72 32.26 35.57 o 5 9 0 608.77 595.09 65.60 o 6 9 0 219.10 252.55 66.97 o 7 9 0 28.66 81.29 64.26 o 8 9 0 646.04 751.29 100.74 o 9 9 0 128.34 125.68 67.42 o 0 10 0 22749.47 23189.73 572.00 o 1 10 0 330.74 322.36 43.22 o 2 10 0 43587.09 39884.88 1848.02 o 3 10 0 2716.26 2543.26 108.35 o 4 10 0 23973.68 23380.84 517.28 o 5 10 0 148.61 74.94 45.20 o 6 10 0 490.61 598.68 89.04 o 7 10 0 209.16 226.10 73.33 o 8 10 0 16.84 40.93 64.32 o 9 10 0 14.21 46.90 71.84 o 1 11 0 259.06 258.67 45.41 o 2 11 0 13.07 2.29 33.16 o 3 11 0 5171.37 4848.46 165.29 o 4 11 0 5115.54 4809.25 167.43 o 5 11 0 758.72 695.57 78.08 o 6 11 0 589.65 527.85 88.48 o 7 11 0 205.47 285.24 82.21 o 8 11 0 381.84 353.52 117.57 o 0 12 0 17056.71 17945.52 842.10 o 1 12 0 1447.91 1465.72 78.46 o 2 12 0 15664.67 14818.68 324.88 o 3 12 0 3569.99 3255.52 136.96 o 4 12 0 10503.75 9616.48 270.18 o 5 12 0 1.13 -5.13 48.33 o 6 12 0 4000.93 4158.38 199.87 o 7 12 0 3343.54 3423.65 194.08 o 8 12 0 719.75 760.66 115.63 o 1 13 0 22016.43 21691.26 504.48 o 2 13 0 297.51 371.53 55.05 o 3 13 0 16592.00 16016.40 395.90 o 4 13 0 14.56 -28.42 45.97 o 5 13 0 1244.76 1345.61 126.76 o 6 13 0 1796.99 1633.53 135.04 o 7 13 0 1.18 -16.03 69.59 o 0 14 0 3216.84 3020.24 197.21 o 1 14 0 2566.65 2675.35 129.91 o 2 14 0 10146.78 10045.17 289.51 o 3 14 0 151.13 64.53 47.62 o 4 14 0 9.73 34.92 55.11 o 5 14 0 2288.65 2047.26 156.61 o 6 14 0 5099.63 5458.01 247.21 o 7 14 0 156.94 194.26 89.11 o 1 15 0 10789.53 11160.62 361.86 o 2 15 0 21.57 101.92 54.31 o 3 15 0 1036.75 1078.62 114.71 o 4 15 0 244.67 320.45 69.97 o 5 15 0 4031.37 3918.02 206.79 o 6 15 0 1171.19 1200.17 139.05 o 0 16 0 21252.59 21573.03 741.98 o 1 16 0 1272.99 1342.45 104.29 o 2 16 0 4792.74 4803.30 190.76 o 3 16 0 1431.95 1630.71 134.95 o 4 16 0 228.26 93.62 106.07 o 5 16 0 43.66 152.40 76.25 o 1 17 0 3111.77 3037.48 152.49 o 2 17 0 96.81 204.78 74.67 o 3 17 0 212.09 270.00 83.68 o 4 17 0 208.61 266.50 116.39 o 0 18 0 1657.81 1679.23 170.87 o 1 18 0 46.42 -8.06 87.86 o 2 18 0 435.57 378.11 92.42 o 1 0 1 2191.22 2172.56 65.83 o 2 0 1 57417.70 61314.21 1151.79 o 3 0 1 40.17 97.09 19.55 o 4 0 1 56889.28 59128.62 1130.46 o 5 0 1 20765.38 20524.03 424.76 o 6 0 1 31615.01 33138.78 667.63 o 7 0 1 4928.29 4957.83 146.69 o 8 0 1 6175.22 5432.14 339.32 o 9 0 1 2495.23 2314.22 174.12 o -10 1 1 2143.60 2431.10 272.38 o -9 1 1 1056.19 1212.60 189.26 o -8 1 1 3843.85 3675.71 194.90 o -7 1 1 3437.91 3425.08 124.88 o -6 1 1 1352.10 1348.60 88.72 o -5 1 1 18003.55 18080.73 390.75 o -4 1 1 6657.41 6667.65 185.96 o -3 1 1 4771.59 4895.29 117.91 o -2 1 1 6231.86 6539.73 138.60 o -1 1 1 1973.05 1929.16 51.15 o 1 1 1 1968.25 1956.26 37.68 o 2 1 1 6185.65 6461.44 124.54 o 3 1 1 4967.85 4929.92 118.15 o 4 1 1 6689.82 6959.74 145.70 o 5 1 1 18227.32 19099.56 388.31 o 6 1 1 1284.45 1402.43 70.24 o 7 1 1 3540.87 3582.78 147.92 o 8 1 1 3707.78 3157.93 321.31 o 9 1 1 1038.49 1070.37 199.21 o 10 1 1 2176.56 2083.85 261.29 o -10 2 1 883.63 933.45 144.13 o -9 2 1 4597.54 4689.32 248.41 o -8 2 1 6589.03 5836.88 448.39 o -7 2 1 836.57 817.16 73.93 o -6 2 1 3218.14 3124.67 95.54 o -5 2 1 7416.79 7220.91 185.44 o -4 2 1 12740.44 12717.01 315.09 o -3 2 1 3646.07 3813.50 139.09 o -2 2 1 8612.59 9099.70 188.14 o -1 2 1 7.28 13.41 10.82 o 0 2 1 310.46 301.84 14.49 o 1 2 1 6.48 15.01 11.13 o 2 2 1 8628.45 8869.06 151.57 o 3 2 1 3582.41 3760.79 86.13 o 4 2 1 12743.12 12718.78 243.41 o 5 2 1 7666.20 7849.66 165.43 o 6 2 1 3187.31 3271.93 103.86 o 7 2 1 766.70 846.93 61.17 o 8 2 1 6473.84 6143.21 269.12 o 9 2 1 4744.82 4719.24 396.30 o 10 2 1 850.35 850.25 177.66 o -10 3 1 4224.89 4469.77 264.65 o -9 3 1 6325.87 6099.99 296.55 o -8 3 1 112.78 165.45 53.05 o -7 3 1 17796.56 17432.12 762.39 o -6 3 1 1814.65 1765.46 63.78 o -5 3 1 26152.35 26999.42 498.25 o -4 3 1 1485.43 1589.61 62.01 o -3 3 1 33410.25 34581.73 675.92 o -2 3 1 1996.31 1942.00 61.73 o -1 3 1 5044.20 4817.94 100.19 o 0 3 1 622.73 598.90 24.15 o 1 3 1 5113.05 4683.59 110.92 o 2 3 1 2055.72 2027.42 45.70 o 3 3 1 33409.90 34710.95 573.63 o 4 3 1 1536.71 1578.06 49.03 o 5 3 1 26264.19 27344.80 449.36 o 6 3 1 1881.43 1785.67 78.50 o 7 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221.11 o -3 5 1 3616.61 3506.11 86.35 o -2 5 1 64.14 90.21 24.13 o -1 5 1 4608.47 4613.51 88.24 o 0 5 1 3189.24 2964.49 72.60 o 1 5 1 4594.51 4605.88 102.75 o 2 5 1 71.65 79.72 23.85 o 3 5 1 3588.80 3453.94 128.96 o 4 5 1 10935.59 11118.46 221.29 o 5 5 1 1821.95 1854.56 120.28 o 6 5 1 466.06 503.37 59.36 o 7 5 1 6160.80 5873.82 208.44 o 8 5 1 12286.98 11543.95 346.63 o 9 5 1 1308.11 1041.62 109.34 o 10 5 1 715.21 646.88 141.32 o -10 6 1 511.98 599.98 132.77 o -9 6 1 682.53 670.63 127.73 o -8 6 1 5723.12 5527.85 303.91 o -7 6 1 7931.88 7712.50 259.44 o -6 6 1 18277.90 18027.13 428.35 o -5 6 1 2116.87 2173.10 81.85 o -4 6 1 7512.16 7566.50 174.63 o -3 6 1 12571.29 12806.52 254.60 o -2 6 1 21278.33 21501.71 398.76 o -1 6 1 1377.62 1345.26 41.96 o 0 6 1 1172.27 1062.42 41.82 o 1 6 1 1406.73 1406.55 52.12 o 2 6 1 21273.61 21568.52 515.40 o 3 6 1 12651.28 12290.57 282.09 o 4 6 1 7423.61 7562.52 219.68 o 5 6 1 2246.25 2319.95 103.21 o 6 6 1 18234.72 18922.46 468.39 o 7 6 1 7786.31 7543.53 254.06 o 8 6 1 5722.81 5505.54 214.28 o 9 6 1 734.91 689.48 93.85 o 10 6 1 542.00 566.44 220.36 o -10 7 1 1046.96 1050.54 169.61 o -9 7 1 1322.78 1310.15 154.03 o -8 7 1 172.18 133.47 66.00 o -7 7 1 11775.01 11834.33 374.71 o -6 7 1 3167.78 3191.03 128.05 o -5 7 1 18327.43 18417.04 363.01 o -4 7 1 3000.90 3195.78 114.62 o -3 7 1 58612.91 60808.96 1056.50 o -2 7 1 654.68 603.45 43.12 o -1 7 1 23944.34 23537.46 362.18 o 0 7 1 163.47 171.30 26.02 o 1 7 1 23919.93 23068.97 430.83 o 2 7 1 672.60 652.00 57.68 o 3 7 1 58569.22 60263.88 1365.27 o 4 7 1 3090.47 3097.17 204.31 o 5 7 1 18259.28 17514.43 707.04 o 6 7 1 3103.19 3122.75 120.82 o 7 7 1 11728.97 11355.42 348.15 o 8 7 1 180.43 146.31 61.34 o 9 7 1 1377.85 1321.89 188.50 o 10 7 1 1046.80 1126.03 293.34 o -9 8 1 1844.51 1464.90 253.75 o -8 8 1 434.35 468.12 81.16 o -7 8 1 3761.49 3502.06 167.70 o -6 8 1 8401.86 8513.66 276.25 o -5 8 1 8234.66 7972.52 196.43 o -4 8 1 1207.71 1055.14 61.78 o -3 8 1 773.46 780.72 54.52 o -2 8 1 1600.26 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3145.11 223.01 o -7 10 1 33.39 25.38 59.18 o -6 10 1 20155.51 20784.25 565.98 o -5 10 1 5018.84 5219.01 172.70 o -4 10 1 15108.18 14934.63 363.02 o -3 10 1 846.47 847.03 70.86 o -2 10 1 16464.45 15214.49 503.45 o -1 10 1 737.43 783.55 56.93 o 0 10 1 4221.58 4347.66 110.78 o 1 10 1 757.25 817.17 58.02 o 2 10 1 16360.65 14247.91 697.21 o 3 10 1 822.54 826.81 71.07 o 4 10 1 15538.08 15521.09 365.80 o 5 10 1 5058.23 4980.44 170.75 o 6 10 1 20217.30 21101.25 566.45 o 7 10 1 37.74 1.87 59.77 o 8 10 1 3536.37 3447.20 205.98 o 9 10 1 162.33 114.28 68.45 o -8 11 1 689.51 775.98 106.01 o -7 11 1 4751.17 4762.38 216.54 o -6 11 1 2391.98 2620.63 151.87 o -5 11 1 2515.04 2437.88 120.09 o -4 11 1 532.99 604.09 70.64 o -3 11 1 3165.53 2925.85 125.18 o -2 11 1 803.35 834.39 99.27 o -1 11 1 6551.88 6471.61 188.57 o 0 11 1 307.77 372.13 41.17 o 1 11 1 6559.72 6186.49 185.44 o 2 11 1 811.49 766.06 63.76 o 3 11 1 3307.71 3109.49 126.91 o 4 11 1 502.61 538.57 68.40 o 5 11 1 2637.01 2675.42 123.72 o 6 11 1 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