#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203150.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_2203150_Fobs loop_ _publ_author_name 'Brooks, Neil R.' 'Clegg, William' 'Sadr, Moayad Hossaini' 'Esm-Hosseini, Majid' 'Yavari, Reza' _publ_section_title ; A second tetragonal polymorph of bis(tetra-n-butylammonium) tetrakis[chloro(\m~3~-sulfido)copper(I)]molybdate(VI) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m204 _journal_page_last m206 _journal_volume 60 _journal_year 2004 _space_group_IT_number 85 _symmetry_space_group_name_Hall '-P 4a' _symmetry_space_group_name_H-M 'P 4/n :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.3356 _cell_length_b 13.3356 _cell_length_c 13.6495 _exptl_crystal_F_000 1147.70 _reflns_d_resolution_high 0.7693 _[local]_cod_data_source_file bt6400Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mhs3 in P4/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.09 _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' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-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 2 0 40.60 58.11 11.83 o -1 3 0 58950.67 50174.34 1150.41 o 3 3 0 13891.56 14032.22 180.41 o -2 4 0 9296.88 10700.91 100.49 o 0 4 0 13769.64 14745.64 144.12 o 2 4 0 14441.32 13585.15 153.86 o 4 4 0 7591.24 7729.80 83.53 o -3 5 0 6086.74 5927.06 54.54 o -1 5 0 910.26 706.38 9.98 o 1 5 0 17322.57 16845.06 176.43 o 3 5 0 12457.04 12472.43 143.26 o 5 5 0 1141.81 1357.63 19.46 o -4 6 0 36168.32 36563.86 325.48 o -2 6 0 28487.26 28657.95 253.41 o 0 6 0 6446.86 6357.16 65.42 o 2 6 0 14855.67 14962.45 159.96 o 4 6 0 18211.48 18046.27 187.98 o 6 6 0 2314.61 2417.88 36.13 o -5 7 0 1343.04 1446.32 21.52 o -3 7 0 66608.75 64500.05 579.56 o -1 7 0 7570.74 8189.45 83.73 o 1 7 0 7866.84 7488.59 77.40 o 3 7 0 2007.23 1958.03 45.21 o 5 7 0 670.48 643.57 13.03 o 7 7 0 271.74 286.12 14.53 o -6 8 0 8827.75 8631.23 104.24 o -4 8 0 9010.69 9251.08 93.56 o -2 8 0 892.11 833.58 14.18 o 0 8 0 5000.62 4956.84 54.00 o 2 8 0 1013.92 939.70 17.64 o 4 8 0 6322.10 6170.12 132.65 o 6 8 0 559.98 559.05 14.56 o 8 8 0 9595.09 9455.12 117.66 o -7 9 0 174.37 179.54 11.76 o -5 9 0 10680.81 10871.18 114.48 o -3 9 0 75.52 102.71 9.13 o -1 9 0 60.43 38.29 9.55 o 1 9 0 294.60 294.15 14.70 o 3 9 0 27388.61 27541.61 346.64 o 5 9 0 5802.78 5768.17 65.69 o 7 9 0 641.97 665.28 35.34 o 9 9 0 2237.88 2358.98 47.95 o -8 10 0 204.92 226.38 18.41 o -6 10 0 9.22 12.10 11.02 o -4 10 0 75.68 105.02 14.26 o -2 10 0 9655.49 9711.31 218.01 o 0 10 0 76.38 51.33 10.97 o 2 10 0 3284.77 3265.58 49.17 o 4 10 0 34125.18 33828.01 475.49 o 6 10 0 542.61 534.81 16.79 o 8 10 0 363.52 319.42 19.82 o 10 10 0 67.09 63.64 36.61 o -9 11 0 2770.91 2686.37 69.19 o -7 11 0 1117.39 1128.09 38.50 o -5 11 0 469.43 482.21 15.32 o -3 11 0 338.99 261.07 25.85 o -1 11 0 470.28 482.98 24.52 o 1 11 0 2733.16 2689.74 69.96 o 3 11 0 8524.88 8260.02 205.37 o 5 11 0 81.21 106.17 41.38 o 7 11 0 4566.69 4590.14 89.83 o 9 11 0 2590.02 2395.80 66.77 o 11 11 0 1456.60 1414.83 53.32 o -10 12 0 7.61 8.45 34.82 o -8 12 0 948.80 964.25 52.42 o -6 12 0 7243.73 7237.41 113.46 o -4 12 0 495.14 509.33 25.59 o -2 12 0 5636.84 5721.60 105.74 o 0 12 0 3250.22 3252.77 106.67 o 2 12 0 87.80 79.12 34.50 o 4 12 0 24.73 15.27 18.61 o 6 12 0 8.96 33.03 22.50 o 8 12 0 1093.56 1119.36 58.45 o 10 12 0 5960.54 5974.58 124.69 o 12 12 0 34.76 -11.16 53.93 o -11 13 0 283.71 96.76 52.02 o -9 13 0 58.99 65.80 37.00 o -7 13 0 3063.90 3140.85 94.22 o -5 13 0 5023.54 5021.04 96.02 o -3 13 0 286.87 242.15 29.16 o -1 13 0 1275.56 1278.32 40.22 o 1 13 0 3719.69 3859.13 79.89 o 3 13 0 2128.55 2115.31 54.01 o 5 13 0 1157.09 1230.21 58.85 o 7 13 0 277.49 285.55 43.44 o 9 13 0 1370.51 1304.39 56.52 o 11 13 0 3320.39 3399.06 93.96 o -10 14 0 140.23 241.00 55.57 o -8 14 0 307.11 318.68 83.27 o -6 14 0 9522.50 9510.54 291.76 o -4 14 0 542.51 467.72 27.69 o -2 14 0 3090.99 3189.20 70.44 o 0 14 0 345.80 467.52 44.53 o 2 14 0 1244.09 1297.42 42.24 o 4 14 0 2227.28 2145.65 132.50 o 6 14 0 1745.14 1832.47 71.88 o 8 14 0 340.52 368.47 65.29 o 10 14 0 1485.43 1459.19 110.89 o -7 15 0 288.66 278.52 71.34 o -5 15 0 1.07 -53.79 53.79 o -3 15 0 1250.80 1205.13 41.32 o -1 15 0 2011.13 2094.67 57.80 o 1 15 0 5061.00 5239.37 104.17 o 3 15 0 119.69 125.48 39.92 o 5 15 0 13.35 -24.17 43.93 o 7 15 0 108.22 157.74 49.51 o -6 16 0 36.75 37.74 65.52 o -4 16 0 93.15 36.61 51.72 o -2 16 0 281.68 337.78 36.21 o 0 16 0 5280.19 5370.55 110.83 o 2 16 0 1220.50 1204.32 66.31 o 4 16 0 616.85 675.03 60.08 o 6 16 0 639.42 651.69 58.02 o -3 17 0 844.25 936.85 86.27 o -1 17 0 196.31 154.66 40.40 o 1 17 0 2572.67 2506.65 85.44 o 3 17 0 6.55 -10.31 47.29 o 2 2 1 35.03 34.68 7.63 o -2 3 1 2559.29 2534.53 18.28 o -1 3 1 40.04 56.83 2.87 o 0 3 1 715.90 698.50 27.83 o 1 3 1 832.64 741.86 22.28 o 2 3 1 39.53 5.86 3.26 o 3 3 1 3895.46 3914.52 31.40 o -3 4 1 2899.63 2903.18 21.05 o -2 4 1 869.18 926.71 7.98 o -1 4 1 350.27 440.43 4.96 o 0 4 1 441.33 416.32 5.10 o 1 4 1 4559.75 4800.83 42.92 o 2 4 1 333.67 331.16 5.73 o 3 4 1 405.24 312.96 7.67 o 4 4 1 1.72 -0.46 3.12 o -4 5 1 17149.82 17033.18 120.87 o -3 5 1 70.95 58.37 3.05 o -2 5 1 134.44 170.67 4.67 o -1 5 1 943.57 1017.25 9.09 o 0 5 1 17.23 18.14 2.92 o 1 5 1 859.51 824.75 9.42 o 2 5 1 54039.11 53273.02 439.97 o 3 5 1 210.99 233.72 6.27 o 4 5 1 679.37 787.83 8.91 o 5 5 1 0.90 -3.14 3.14 o -5 6 1 1189.19 1095.40 11.40 o -4 6 1 2280.11 2195.73 17.45 o -3 6 1 51998.05 53028.71 350.07 o -2 6 1 286.21 289.26 5.66 o -1 6 1 28120.32 29276.13 198.38 o 0 6 1 7.01 14.46 3.32 o 1 6 1 4094.49 4149.66 33.59 o 2 6 1 194.86 168.74 5.91 o 3 6 1 15.03 28.29 5.19 o 4 6 1 61.60 66.76 5.28 o 5 6 1 5116.36 5086.21 49.37 o 6 6 1 138.53 132.28 5.56 o -6 7 1 176.65 167.14 8.22 o -5 7 1 6.40 -3.06 4.58 o -4 7 1 27934.54 28596.79 185.00 o -3 7 1 2516.32 2516.82 20.65 o -2 7 1 33785.24 33982.96 225.52 o -1 7 1 194.86 172.21 5.28 o 0 7 1 3185.65 3244.50 25.88 o 1 7 1 267.57 287.03 5.80 o 2 7 1 12.82 17.76 4.41 o 3 7 1 338.69 321.52 7.23 o 4 7 1 23.52 27.98 5.78 o 5 7 1 33.83 19.98 4.43 o 6 7 1 321.36 333.68 8.00 o 7 7 1 51.17 51.55 7.66 o -7 8 1 3016.73 3054.08 31.61 o -6 8 1 113.40 122.88 9.02 o -5 8 1 2850.35 2821.43 25.88 o -4 8 1 50.49 30.69 5.27 o -3 8 1 18404.53 18844.29 128.79 o -2 8 1 47.89 35.54 5.64 o -1 8 1 2885.97 2948.16 26.55 o 0 8 1 65.11 50.47 6.20 o 1 8 1 3874.32 3816.91 30.29 o 2 8 1 145.09 135.94 6.33 o 3 8 1 26115.72 26068.91 242.48 o 4 8 1 68.84 65.82 7.08 o 5 8 1 609.47 618.84 9.96 o 6 8 1 11.71 4.58 7.82 o 7 8 1 178.60 185.14 12.29 o 8 8 1 13.02 16.42 8.58 o -8 9 1 8446.77 8413.95 81.47 o -7 9 1 10.57 -1.10 8.54 o -6 9 1 1904.81 1850.41 21.24 o -5 9 1 148.75 133.69 6.93 o -4 9 1 6192.73 6297.95 49.59 o -3 9 1 61.09 51.53 6.52 o -2 9 1 1609.53 1630.04 20.41 o -1 9 1 10.90 10.90 6.40 o 0 9 1 113.61 110.68 6.22 o 1 9 1 42.55 30.27 5.88 o 2 9 1 2991.37 2966.76 31.38 o 3 9 1 186.16 194.18 8.75 o 4 9 1 15881.04 15840.18 151.11 o 5 9 1 29.51 16.74 7.79 o 6 9 1 1888.45 1825.04 21.80 o 7 9 1 32.79 38.61 7.31 o 8 9 1 913.83 886.32 16.78 o 9 9 1 110.97 87.08 13.02 o -9 10 1 98.09 108.79 16.13 o -8 10 1 16.22 8.20 10.74 o -7 10 1 0.82 -11.88 11.88 o -6 10 1 98.10 109.01 7.40 o -5 10 1 1010.14 957.93 13.06 o -4 10 1 495.43 484.35 10.18 o -3 10 1 0.40 -0.57 7.46 o -2 10 1 8.75 -1.58 8.57 o -1 10 1 1990.37 2018.11 27.34 o 0 10 1 36.52 27.81 7.70 o 1 10 1 201.71 207.21 8.28 o 2 10 1 58.13 30.31 7.93 o 3 10 1 16837.13 16621.05 158.95 o 4 10 1 141.10 178.06 10.36 o 5 10 1 7222.25 7385.27 66.58 o 6 10 1 241.92 220.43 7.83 o 7 10 1 52.11 69.81 10.25 o 8 10 1 0.14 19.45 17.35 o 9 10 1 18.12 36.30 16.09 o 10 10 1 14.00 3.94 20.72 o -10 11 1 247.25 248.47 24.08 o -9 11 1 3.33 28.91 22.16 o -8 11 1 1.84 4.61 15.62 o -7 11 1 0.01 1.71 13.58 o -6 11 1 745.27 779.88 16.95 o -5 11 1 98.07 94.32 11.80 o -4 11 1 24.41 27.62 9.58 o -3 11 1 4.34 -9.44 11.07 o -2 11 1 3739.23 3739.29 67.94 o -1 11 1 134.76 139.30 15.85 o 0 11 1 1827.02 1864.92 39.78 o 1 11 1 160.86 156.83 9.93 o 2 11 1 2448.11 2507.75 36.56 o 3 11 1 30.22 13.04 11.93 o 4 11 1 8842.29 8707.17 125.70 o 5 11 1 69.50 58.60 11.65 o 6 11 1 2742.13 2619.35 31.76 o 7 11 1 15.29 19.49 14.11 o 8 11 1 370.17 387.78 21.38 o 9 11 1 0.26 -9.01 19.39 o 10 11 1 3988.59 4031.74 66.46 o 11 11 1 3.32 29.77 29.97 o -11 12 1 159.79 81.38 26.77 o -10 12 1 6.14 -12.89 24.56 o -9 12 1 968.71 1022.49 35.54 o -8 12 1 165.40 128.12 26.80 o -7 12 1 4422.59 4446.81 60.42 o -6 12 1 41.38 50.40 12.22 o -5 12 1 3804.45 3792.01 47.13 o -4 12 1 3.84 -12.95 13.11 o -3 12 1 1.18 -7.86 15.08 o -2 12 1 203.06 238.95 22.66 o -1 12 1 5794.30 6170.20 79.76 o 0 12 1 5.96 -13.82 13.82 o 1 12 1 92.67 92.61 11.99 o 2 12 1 88.11 52.66 13.92 o 3 12 1 1181.55 1210.19 26.51 o 4 12 1 0.73 -0.45 12.03 o 5 12 1 148.69 170.46 16.63 o 6 12 1 25.62 30.35 16.81 o 7 12 1 41.23 31.77 26.67 o 8 12 1 10.48 40.22 23.40 o 9 12 1 3215.24 3290.21 59.29 o 10 12 1 158.72 228.03 33.41 o 11 12 1 2976.83 2979.72 58.69 o 12 12 1 2.05 13.77 34.70 o -11 13 1 61.69 -28.19 28.19 o -10 13 1 158.91 81.99 30.51 o -9 13 1 0.44 -17.95 23.98 o -8 13 1 76.61 31.37 27.36 o -7 13 1 2.20 0.32 27.04 o -6 13 1 5587.12 5716.22 79.17 o -5 13 1 306.74 311.34 17.56 o -4 13 1 3758.13 3804.59 54.63 o -3 13 1 3.45 -14.74 14.74 o -2 13 1 382.09 333.68 22.93 o -1 13 1 27.06 31.19 15.33 o 0 13 1 37.11 34.40 13.95 o 1 13 1 31.28 7.27 14.26 o 2 13 1 1212.74 1229.97 28.47 o 3 13 1 6.15 -13.38 16.86 o 4 13 1 507.08 463.40 25.44 o 5 13 1 4.21 -0.61 39.43 o 6 13 1 569.87 701.55 34.53 o 7 13 1 91.44 79.46 26.30 o 8 13 1 670.14 669.27 41.75 o 9 13 1 27.61 7.06 34.89 o 10 13 1 2969.67 2939.88 64.80 o 11 13 1 31.17 -16.50 32.89 o -10 14 1 6.34 24.93 36.21 o -9 14 1 186.17 195.50 35.70 o -8 14 1 5.26 -32.81 35.26 o -7 14 1 3967.30 3980.66 110.42 o -6 14 1 29.78 7.02 55.95 o -5 14 1 3537.07 3399.89 119.65 o -4 14 1 15.41 31.92 16.32 o -3 14 1 618.02 623.63 21.62 o -2 14 1 0.05 7.95 17.18 o -1 14 1 87.36 81.96 15.33 o 0 14 1 0.45 -14.03 16.38 o 1 14 1 352.81 406.65 19.38 o 2 14 1 100.83 96.66 16.44 o 3 14 1 224.37 224.47 23.38 o 4 14 1 118.93 98.68 25.35 o 5 14 1 2049.12 2040.78 52.94 o 6 14 1 182.23 184.62 28.10 o 7 14 1 7.37 -26.50 26.50 o 8 14 1 0.98 -0.98 29.67 o 9 14 1 893.21 788.57 37.09 o 10 14 1 12.61 -16.54 32.31 o -8 15 1 7.60 -39.59 39.59 o -7 15 1 23.05 -16.97 37.98 o -6 15 1 638.32 645.20 53.33 o -5 15 1 12.63 81.23 41.05 o -4 15 1 226.21 234.44 26.83 o -3 15 1 0.43 -17.86 17.86 o -2 15 1 286.31 268.13 21.97 o -1 15 1 63.82 69.54 19.94 o 0 15 1 5597.88 5875.86 80.91 o 1 15 1 27.76 -25.08 25.08 o 2 15 1 1552.27 1617.60 39.77 o 3 15 1 36.88 15.06 25.32 o 4 15 1 12.14 27.23 26.84 o 5 15 1 46.78 71.35 31.84 o 6 15 1 1531.23 1580.65 48.86 o 7 15 1 9.23 9.70 31.83 o 8 15 1 24.88 -3.48 35.65 o -6 16 1 0.78 51.09 49.19 o -5 16 1 98.96 78.91 67.59 o -4 16 1 1.24 29.97 45.35 o -3 16 1 172.17 224.57 29.50 o -2 16 1 1.55 -7.97 19.75 o -1 16 1 1011.10 904.30 30.57 o 0 16 1 44.11 80.59 32.98 o 1 16 1 3058.16 3260.21 70.41 o 2 16 1 85.60 85.70 30.01 o 3 16 1 433.09 463.53 34.78 o 4 16 1 9.35 24.31 35.77 o 5 16 1 458.28 362.64 34.53 o 6 16 1 7.48 -0.37 56.89 o -3 17 1 4.40 -38.01 38.01 o -2 17 1 82.90 51.28 37.00 o -1 17 1 45.13 15.20 49.78 o 0 17 1 2117.81 2073.89 58.71 o 1 17 1 6.98 48.98 30.89 o 2 17 1 1212.37 1209.57 47.80 o 3 17 1 6.47 -3.31 36.73 o -1 2 2 94.84 84.07 7.44 o 0 2 2 272.50 168.96 13.85 o 1 2 2 89.17 1.41 10.14 o 2 2 2 2430.45 2391.66 38.92 o -2 3 2 682.07 621.39 6.74 o -1 3 2 293.33 269.07 6.04 o 0 3 2 150.82 128.06 3.08 o 1 3 2 19256.78 19705.02 146.03 o 2 3 2 936.62 887.78 11.30 o 3 3 2 4499.48 4909.49 40.25 o -3 4 2 2324.67 2318.91 18.14 o -2 4 2 5964.75 6525.49 42.95 o -1 4 2 233.61 266.92 4.13 o 0 4 2 672.92 610.47 6.67 o 1 4 2 25.14 6.63 3.40 o 2 4 2 27229.30 26979.78 245.79 o 3 4 2 790.87 698.88 10.23 o 4 4 2 6251.18 5990.67 49.40 o -4 5 2 0.25 1.33 3.16 o -3 5 2 15684.54 16301.17 107.88 o -2 5 2 976.50 993.39 9.11 o -1 5 2 2840.69 3013.65 22.67 o 0 5 2 63.42 73.46 4.41 o 1 5 2 26222.00 26642.02 197.96 o 2 5 2 301.69 282.90 6.07 o 3 5 2 16980.65 16865.75 150.78 o 4 5 2 27.71 20.71 5.97 o 5 5 2 130.04 146.47 6.96 o -5 6 2 8.54 -3.60 7.83 o -4 6 2 16281.77 16359.51 106.77 o -3 6 2 164.41 161.50 7.09 o -2 6 2 12491.26 12625.48 82.06 o -1 6 2 327.42 313.96 5.64 o 0 6 2 5716.59 5637.60 40.50 o 1 6 2 112.92 102.32 4.63 o 2 6 2 15175.74 15204.02 123.21 o 3 6 2 30.96 34.65 5.40 o 4 6 2 9886.61 9688.68 86.28 o 5 6 2 4.04 7.64 7.83 o 6 6 2 1134.66 1158.57 17.58 o -6 7 2 55.68 44.29 7.40 o -5 7 2 462.00 495.68 8.32 o -4 7 2 2.34 -5.92 5.92 o -3 7 2 70282.13 71262.91 491.69 o -2 7 2 1363.88 1306.99 12.54 o -1 7 2 1039.58 981.33 10.58 o 0 7 2 216.02 226.22 5.45 o 1 7 2 9116.60 8986.61 67.52 o 2 7 2 212.40 204.21 5.64 o 3 7 2 3963.23 3994.13 37.55 o 4 7 2 75.76 76.05 4.36 o 5 7 2 327.08 404.79 11.86 o 6 7 2 28.10 12.57 10.42 o 7 7 2 1053.41 1023.21 18.81 o -7 8 2 111.65 137.71 12.59 o -6 8 2 4307.62 4177.41 37.81 o -5 8 2 155.90 151.10 6.42 o -4 8 2 952.45 903.61 11.65 o -3 8 2 16.11 -0.13 6.81 o -2 8 2 1756.41 1778.26 17.10 o -1 8 2 447.98 386.36 7.39 o 0 8 2 4429.84 4410.74 33.71 o 1 8 2 16.68 3.41 4.90 o 2 8 2 1680.78 1697.98 21.86 o 3 8 2 327.83 313.75 9.02 o 4 8 2 6586.92 6605.71 65.23 o 5 8 2 81.36 76.24 14.38 o 6 8 2 213.83 220.33 10.35 o 7 8 2 86.41 49.92 10.89 o 8 8 2 2531.81 2676.36 34.41 o -8 9 2 118.30 113.34 14.57 o -7 9 2 7134.55 7034.09 62.61 o -6 9 2 6.92 16.65 5.98 o -5 9 2 29.36 49.70 6.32 o -4 9 2 94.01 66.35 6.38 o -3 9 2 464.05 492.05 9.67 o -2 9 2 53.81 50.82 6.66 o -1 9 2 3.22 7.08 6.46 o 0 9 2 2.67 5.90 6.08 o 1 9 2 54.32 79.59 6.26 o 2 9 2 78.09 59.36 6.38 o 3 9 2 14026.51 14006.28 139.07 o 4 9 2 716.87 705.93 13.83 o 5 9 2 1760.49 1836.56 24.94 o 6 9 2 0.06 -1.10 16.00 o 7 9 2 5359.49 5370.81 58.02 o 8 9 2 56.70 50.56 24.07 o 9 9 2 4386.77 4317.92 55.49 o -9 10 2 47.33 25.10 22.09 o -8 10 2 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