#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/43/2014325.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_2014325_Fobs loop_ _publ_author_name 'Redhammer, G\"unther J.' 'Roth, Georg' 'Tippelt, Gerold' 'Bernroider, Manfred' 'Lottermoser, Werner' 'Amthauer, Georg' 'Hochleitner, Rupert' _publ_section_title ; Manganoan rockbridgeite Fe~4.32~Mn~0.62~Zn~0.06~(PO~4~)~3~(OH)~5~: structure analysis and ^57^Fe M\"ossbauer spectroscopy ; _journal_coeditor_code FA1177 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i24 _journal_page_last i28 _journal_volume 62 _journal_year 2006 _space_group_IT_number 63 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.1761 _cell_length_b 13.9774 _cell_length_c 16.8689 _exptl_crystal_F_000 1283.04 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file fa1177Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Rockb_1 SMART APEX' _shelx_refln_list_code 4 _shelx_f_calc_maximum 449.07 _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+1/2' 'x, -y, -z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z-1/2' '-x, y, z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' '-x+1/2, y+1/2, 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 82561.68 83503.37 786.01 o 4 0 0 201660.17 201224.80 1979.89 o 6 0 0 7701.92 7632.08 820.17 o 1 1 0 15288.48 15856.03 222.23 o 3 1 0 13898.99 14017.93 139.41 o 5 1 0 250.61 365.78 57.57 o 0 2 0 19732.91 15811.44 323.19 o 2 2 0 24156.25 21572.36 154.44 o 4 2 0 7303.92 6998.74 124.60 o 6 2 0 4781.05 4912.39 169.26 o 1 3 0 51082.52 51297.46 490.33 o 3 3 0 12761.56 13002.35 137.36 o 5 3 0 17185.64 16344.19 262.53 o 0 4 0 223.58 186.77 33.83 o 2 4 0 7886.48 8031.23 128.28 o 4 4 0 68.76 161.34 49.88 o 6 4 0 855.84 1060.54 89.13 o 1 5 0 2921.73 3452.13 83.09 o 3 5 0 126.09 173.27 39.14 o 5 5 0 2295.80 2617.35 116.77 o 0 6 0 124.15 41.48 30.29 o 2 6 0 6889.11 6034.82 98.60 o 4 6 0 533.74 804.33 67.07 o 6 6 0 217.31 233.89 64.26 o 1 7 0 23450.48 24932.58 291.78 o 3 7 0 14248.69 13852.52 262.54 o 5 7 0 2867.56 3025.18 126.76 o 0 8 0 65882.13 67945.95 1398.55 o 2 8 0 10090.30 9686.26 139.85 o 4 8 0 9157.50 9230.74 176.10 o 6 8 0 2744.16 3545.87 257.03 o 1 9 0 73.56 385.73 46.50 o 3 9 0 1850.26 2151.75 92.48 o 5 9 0 624.65 742.11 87.79 o 0 10 0 1242.58 1240.02 78.44 o 2 10 0 332.40 419.16 50.63 o 4 10 0 46.44 129.52 53.00 o 1 11 0 4419.02 4459.00 123.57 o 3 11 0 7916.09 7824.50 182.19 o 5 11 0 166.04 323.55 67.23 o 0 12 0 29874.34 28490.34 1084.95 o 2 12 0 240.08 324.44 57.52 o 4 12 0 11874.21 12327.78 329.65 o 1 13 0 5094.57 5488.26 166.69 o 3 13 0 2260.74 2606.36 117.49 o 0 14 0 13801.45 13396.68 497.98 o 2 14 0 53296.75 53669.52 2063.43 o 4 14 0 7508.94 7507.28 223.59 o 1 15 0 7597.24 7645.43 275.76 o 3 15 0 4100.36 4438.73 175.01 o 0 16 0 8812.00 9012.01 434.26 o 2 16 0 346.68 346.55 134.19 o 1 17 0 6210.95 6571.71 277.80 o 0 18 0 58.29 150.55 137.24 o 1 1 1 5357.03 6487.13 55.78 o 3 1 1 472.03 648.45 22.55 o 5 1 1 2702.72 2517.41 71.50 o 0 2 1 203.45 192.34 12.85 o 2 2 1 12112.16 11325.07 59.30 o 4 2 1 399.15 444.78 35.57 o 6 2 1 1728.02 1722.88 78.49 o 1 3 1 20239.97 20129.61 104.55 o 3 3 1 11275.74 11894.38 92.87 o 5 3 1 1472.28 1516.17 61.24 o 0 4 1 54120.89 51239.95 651.22 o 2 4 1 22764.53 24267.41 183.70 o 4 4 1 8480.29 8124.80 113.49 o 6 4 1 1800.74 1821.57 75.26 o 1 5 1 20426.31 21549.83 161.25 o 3 5 1 14919.90 14797.58 123.72 o 5 5 1 1102.66 1121.79 61.54 o 0 6 1 1959.86 2395.65 52.47 o 2 6 1 3857.28 3568.48 56.50 o 4 6 1 366.06 287.70 37.20 o 6 6 1 226.73 446.93 47.25 o 1 7 1 2286.15 2360.28 40.01 o 3 7 1 150.36 334.86 35.78 o 5 7 1 3002.92 3011.27 87.83 o 0 8 1 8981.84 9065.89 117.32 o 2 8 1 181.35 177.87 28.38 o 4 8 1 2569.29 2681.48 73.67 o 6 8 1 0.28 146.99 49.83 o 1 9 1 4442.14 4544.07 68.48 o 3 9 1 1344.00 1450.62 59.40 o 5 9 1 2142.64 2264.50 87.05 o 0 10 1 3237.94 3311.55 86.39 o 2 10 1 7913.51 8050.10 101.99 o 4 10 1 286.58 251.75 42.07 o 1 11 1 1775.21 2107.83 63.20 o 3 11 1 765.15 929.30 56.53 o 5 11 1 222.13 388.28 53.41 o 0 12 1 37002.90 36978.07 444.52 o 2 12 1 2443.75 2291.17 74.70 o 4 12 1 10948.35 10605.61 157.93 o 1 13 1 14.43 116.92 41.98 o 3 13 1 471.45 591.26 55.42 o 0 14 1 1367.31 1234.05 137.31 o 2 14 1 1235.86 1441.56 88.06 o 4 14 1 965.92 1218.52 72.62 o 1 15 1 376.55 568.12 83.06 o 3 15 1 825.05 1143.09 85.85 o 0 16 1 1502.39 1680.70 162.92 o 2 16 1 1075.31 1047.75 125.37 o 1 17 1 2198.58 2618.40 150.54 o 0 18 1 1876.05 2008.18 194.86 o 0 0 2 1750.95 1074.02 47.70 o 2 0 2 3422.25 2927.48 54.12 o 4 0 2 2155.06 2054.03 74.01 o 6 0 2 737.58 682.62 82.78 o 1 1 2 1121.01 823.68 18.20 o 3 1 2 1021.37 1024.26 33.96 o 5 1 2 531.90 608.30 47.00 o 0 2 2 30.87 13.63 20.70 o 2 2 2 1711.44 1867.67 37.54 o 4 2 2 120.68 189.15 30.89 o 6 2 2 189.75 238.23 39.75 o 1 3 2 67026.59 71493.88 380.07 o 3 3 2 24322.73 24708.74 177.43 o 5 3 2 6604.37 6506.33 105.54 o 0 4 2 6146.94 6230.32 89.20 o 2 4 2 308.01 423.78 21.53 o 4 4 2 796.02 720.95 43.49 o 6 4 2 4.76 62.48 31.39 o 1 5 2 3455.80 2611.09 36.13 o 3 5 2 4227.06 3811.82 67.35 o 5 5 2 4018.35 3880.42 90.03 o 0 6 2 7821.01 7512.54 116.95 o 2 6 2 41889.90 43101.67 315.57 o 4 6 2 3497.82 3556.57 76.73 o 6 6 2 5145.81 4798.66 111.37 o 1 7 2 8296.48 8205.16 67.99 o 3 7 2 3011.35 2758.10 66.29 o 5 7 2 1115.20 1080.71 65.35 o 0 8 2 18042.34 17664.44 211.99 o 2 8 2 7048.56 6854.08 83.02 o 4 8 2 4447.80 4453.47 93.18 o 6 8 2 1605.58 1972.42 109.26 o 1 9 2 11789.94 10777.83 139.18 o 3 9 2 7415.38 7330.00 111.23 o 5 9 2 2360.40 2444.43 90.57 o 0 10 2 1329.83 1308.14 72.26 o 2 10 2 202.20 240.07 33.80 o 4 10 2 589.97 521.53 48.84 o 1 11 2 10333.96 9757.59 156.42 o 3 11 2 7943.43 7951.78 125.64 o 5 11 2 4631.22 4614.93 123.25 o 0 12 2 3205.94 2998.39 147.03 o 2 12 2 61.01 60.91 36.24 o 4 12 2 1154.06 1308.45 69.28 o 1 13 2 136.13 146.78 43.86 o 3 13 2 80.92 109.53 37.34 o 0 14 2 5156.33 5237.28 223.92 o 2 14 2 0.83 54.14 42.55 o 4 14 2 2396.03 2742.13 95.77 o 1 15 2 58.67 118.09 62.95 o 3 15 2 0.54 97.79 46.73 o 0 16 2 24.73 54.20 89.67 o 2 16 2 856.05 987.71 109.17 o 1 17 2 1014.43 1296.23 119.72 o 0 18 2 149.36 206.38 119.90 o 1 1 3 4820.01 5283.29 38.39 o 3 1 3 7541.55 7295.42 74.43 o 5 1 3 588.05 612.21 45.89 o 0 2 3 2962.75 2891.17 57.47 o 2 2 3 4282.82 3997.91 43.83 o 4 2 3 334.45 385.42 32.47 o 6 2 3 1021.45 1105.23 65.96 o 1 3 3 1997.04 1884.33 31.64 o 3 3 3 45.51 259.00 27.56 o 5 3 3 365.59 359.87 39.96 o 0 4 3 7319.03 7017.82 73.75 o 2 4 3 9286.21 9194.47 57.19 o 4 4 3 3564.32 3418.10 72.55 o 6 4 3 1256.55 1440.60 67.80 o 1 5 3 495.40 847.37 24.79 o 3 5 3 352.05 383.38 32.20 o 5 5 3 26.89 51.95 32.14 o 0 6 3 2738.76 2516.59 51.66 o 2 6 3 2356.93 2390.03 45.21 o 4 6 3 1257.65 1254.77 53.42 o 6 6 3 174.86 321.28 43.44 o 1 7 3 1577.23 1691.40 37.91 o 3 7 3 323.30 490.77 38.71 o 5 7 3 278.23 346.97 45.82 o 0 8 3 2056.65 2197.21 56.86 o 2 8 3 13379.82 12722.25 168.68 o 4 8 3 199.09 222.39 38.65 o 1 9 3 5874.36 5695.77 94.69 o 3 9 3 1619.50 1761.52 64.14 o 5 9 3 1710.39 1878.85 81.37 o 0 10 3 5991.98 5747.32 127.03 o 2 10 3 2950.43 2743.45 69.53 o 4 10 3 3248.53 3093.45 86.75 o 1 11 3 172.51 358.54 43.05 o 3 11 3 191.31 184.98 38.04 o 5 11 3 63.41 370.04 52.78 o 0 12 3 5169.80 5208.06 196.25 o 2 12 3 23.66 54.47 35.10 o 4 12 3 2882.09 2958.08 93.57 o 1 13 3 359.61 393.36 47.56 o 3 13 3 1.91 72.10 36.20 o 0 14 3 2253.08 2403.47 169.58 o 2 14 3 5.10 67.89 44.66 o 4 14 3 1391.20 1547.93 90.15 o 1 15 3 6963.56 6645.04 182.06 o 3 15 3 1958.51 2086.16 100.94 o 0 16 3 9145.48 9075.30 309.10 o 2 16 3 124.49 176.11 72.61 o 1 17 3 119.65 221.51 83.72 o 0 0 4 13203.52 15673.04 148.39 o 2 0 4 4246.80 3648.74 62.34 o 4 0 4 4596.19 4290.41 116.83 o 6 0 4 1674.60 1715.47 106.95 o 1 1 4 12166.98 13327.72 63.65 o 3 1 4 8326.56 8326.86 82.71 o 5 1 4 759.21 824.29 48.42 o 0 2 4 33369.10 34294.30 346.99 o 2 2 4 6502.01 7088.50 59.45 o 4 2 4 10851.75 10246.82 129.83 o 6 2 4 100.04 188.51 38.27 o 1 3 4 289.96 460.04 20.84 o 3 3 4 6826.98 6441.12 79.46 o 5 3 4 192.11 306.57 38.55 o 0 4 4 15558.81 14519.43 162.84 o 2 4 4 940.67 778.41 25.85 o 4 4 4 4579.91 4443.73 80.19 o 6 4 4 279.16 370.19 49.53 o 1 5 4 21453.43 22408.07 188.61 o 3 5 4 2162.93 2301.42 54.97 o 5 5 4 6548.14 6210.05 109.04 o 0 6 4 24936.81 25629.30 239.79 o 2 6 4 119393.39 120543.15 621.19 o 4 6 4 5045.42 4673.15 88.39 o 6 6 4 15437.70 15242.51 200.92 o 1 7 4 9395.82 9408.83 85.28 o 3 7 4 4876.44 4856.87 94.98 o 5 7 4 1592.86 1853.88 76.99 o 0 8 4 67891.08 66350.66 706.68 o 2 8 4 7969.63 7607.51 146.49 o 4 8 4 28417.45 28337.82 258.11 o 1 9 4 14619.38 14531.79 193.55 o 3 9 4 14185.33 14628.30 150.86 o 5 9 4 1807.29 2016.39 85.54 o 0 10 4 1022.87 1003.94 68.12 o 2 10 4 8017.26 7840.71 107.28 o 4 10 4 214.51 333.51 42.60 o 1 11 4 2511.35 2456.28 76.51 o 3 11 4 7.74 232.17 39.67 o 5 11 4 2408.10 2654.21 98.57 o 0 12 4 1964.67 2047.78 104.26 o 2 12 4 5238.45 5061.44 111.90 o 4 12 4 624.80 721.14 58.22 o 1 13 4 487.91 826.45 57.67 o 3 13 4 62.84 191.70 47.16 o 0 14 4 1397.13 1741.06 133.54 o 2 14 4 6133.75 5728.14 139.67 o 4 14 4 1262.12 1469.91 93.90 o 1 15 4 937.44 1054.76 81.62 o 3 15 4 251.02 464.37 59.28 o 0 16 4 949.37 1131.52 171.44 o 2 16 4 1857.93 2016.67 131.23 o 1 17 4 1323.14 1386.36 148.28 o 1 1 5 25460.91 25213.12 138.23 o 3 1 5 1313.08 1244.08 39.51 o 5 1 5 7688.76 7638.01 141.54 o 0 2 5 20849.70 23370.11 261.49 o 2 2 5 52853.32 55062.19 272.42 o 4 2 5 7738.85 7293.74 113.04 o 6 2 5 3117.78 2999.97 91.86 o 1 3 5 32101.83 32438.41 196.59 o 3 3 5 16434.44 16113.30 124.08 o 5 3 5 4978.37 4965.01 100.30 o 2 4 5 3281.29 3315.63 48.57 o 4 4 5 11980.27 11850.58 128.02 o 6 4 5 825.19 1000.11 68.53 o 1 5 5 2915.84 3492.71 48.10 o 3 5 5 2374.37 2516.59 53.52 o 5 5 5 54.65 135.31 36.51 o 0 6 5 10754.20 10863.57 158.19 o 2 6 5 54233.80 55224.37 356.80 o 4 6 5 2379.70 2265.02 68.66 o 6 6 5 6436.89 6556.65 143.28 o 1 7 5 231.97 407.49 26.64 o 3 7 5 4123.06 3817.85 78.07 o 5 7 5 361.24 491.10 50.13 o 0 8 5 7088.23 6969.15 128.28 o 2 8 5 753.33 728.98 39.77 o 4 8 5 2430.58 2895.56 79.42 o 1 9 5 2818.31 3094.31 63.47 o 3 9 5 47.51 280.00 37.99 o 5 9 5 1292.90 1604.45 79.70 o 0 10 5 2692.16 2747.68 91.97 o 2 10 5 28905.42 28236.43 343.73 o 4 10 5 1624.42 1719.83 70.63 o 1 11 5 18027.34 17154.72 332.83 o 3 11 5 9445.38 9664.55 140.33 o 5 11 5 6320.44 6487.58 153.59 o 0 12 5 1723.38 1782.98 98.10 o 2 12 5 3503.96 3408.17 95.97 o 4 12 5 882.63 909.82 73.20 o 1 13 5 11661.70 11306.71 156.86 o 3 13 5 11870.16 11623.12 244.37 o 0 14 5 343.73 293.23 95.59 o 2 14 5 30.50 71.89 46.33 o 1 15 5 992.45 1101.80 87.71 o 3 15 5 2882.71 2996.50 140.22 o 0 16 5 1111.32 1244.68 174.09 o 2 16 5 1178.87 1211.00 109.87 o 1 17 5 1635.70 1753.38 159.20 o 0 0 6 29430.30 28922.42 217.88 o 2 0 6 28616.42 29433.79 338.18 o 4 0 6 12186.76 11515.15 184.05 o 6 0 6 2139.45 2071.35 142.91 o 1 1 6 36242.38 35384.70 271.06 o 3 1 6 22988.13 21674.37 179.36 o 5 1 6 7613.24 7162.33 137.79 o 0 2 6 1048.53 809.83 40.18 o 2 2 6 38945.26 40305.93 200.78 o 4 2 6 233.98 286.43 39.08 o 6 2 6 4260.26 4312.59 103.75 o 1 3 6 16793.93 16195.54 103.00 o 3 3 6 3003.67 2889.18 56.97 o 5 3 6 5171.44 4921.92 118.28 o 0 4 6 173.53 193.22 25.44 o 2 4 6 1067.86 933.02 31.49 o 4 4 6 41.69 136.51 35.27 o 6 4 6 120.27 207.02 40.92 o 1 5 6 9255.88 9441.42 75.84 o 3 5 6 10564.59 9729.31 110.60 o 5 5 6 1128.05 1354.45 65.21 o 0 6 6 419.10 408.32 42.19 o 2 6 6 19068.53 18888.38 193.72 o 4 6 6 573.49 650.27 46.00 o 6 6 6 1804.86 2120.30 86.56 o 1 7 6 272.21 462.91 28.27 o 3 7 6 28.79 75.35 29.81 o 5 7 6 2.01 126.29 36.27 o 0 8 6 6415.28 6155.45 123.53 o 2 8 6 1704.87 1601.09 50.22 o 4 8 6 3222.78 3112.13 81.12 o 1 9 6 2208.05 1990.28 58.76 o 3 9 6 509.82 753.62 48.22 o 5 9 6 855.15 1023.77 70.92 o 0 10 6 991.44 974.05 65.62 o 2 10 6 39.97 77.17 37.70 o 4 10 6 663.88 819.59 59.11 o 1 11 6 39.23 69.48 34.03 o 3 11 6 732.58 886.06 67.20 o 5 11 6 15.33 171.58 110.72 o 0 12 6 7623.64 7473.78 176.30 o 2 12 6 1445.62 1467.11 76.44 o 4 12 6 3279.90 3310.15 110.90 o 1 13 6 8183.06 8052.30 155.22 o 3 13 6 2945.12 2963.39 107.59 o 0 14 6 3748.81 3690.89 200.69 o 2 14 6 14630.60 14582.06 282.14 o 1 15 6 5379.03 5153.70 163.39 o 3 15 6 3002.77 3092.69 129.12 o 0 16 6 8467.01 8536.00 354.37 o 2 16 6 1950.53 2284.77 120.49 o 1 17 6 2219.87 2473.56 179.23 o 1 1 7 17018.83 19673.86 106.93 o 3 1 7 3644.42 3332.19 59.82 o 5 1 7 76.64 68.54 39.65 o 0 2 7 28073.03 29187.60 218.19 o 2 2 7 4407.84 4199.34 53.38 o 4 2 7 7198.65 6702.71 110.59 o 6 2 7 983.23 1153.33 80.75 o 1 3 7 724.85 844.64 26.79 o 3 3 7 630.30 706.26 36.97 o 5 3 7 154.97 214.59 49.60 o 0 4 7 3373.65 3650.71 66.19 o 2 4 7 8353.07 8095.13 79.51 o 4 4 7 1914.76 1789.94 70.25 o 6 4 7 783.74 735.32 66.63 o 1 5 7 25910.10 26690.43 204.90 o 3 5 7 13339.68 12416.90 126.09 o 5 5 7 5872.90 5731.38 104.57 o 0 6 7 77.19 129.33 36.64 o 2 6 7 103.33 121.98 23.36 o 4 6 7 317.14 376.66 37.34 o 1 7 7 87.03 80.16 25.87 o 3 7 7 268.88 313.15 36.35 o 5 7 7 474.37 574.48 55.52 o 0 8 7 268.32 213.03 44.98 o 2 8 7 5076.74 4765.51 81.79 o 4 8 7 536.69 609.47 49.57 o 1 9 7 29914.99 28820.86 291.66 o 3 9 7 16603.31 16162.95 211.80 o 5 9 7 5307.22 5376.61 145.51 o 0 10 7 1545.90 1426.74 81.00 o 2 10 7 1912.61 1906.22 78.00 o 4 10 7 290.51 306.86 53.17 o 1 11 7 2827.82 2735.91 81.68 o 3 11 7 2156.81 2092.84 92.73 o 0 12 7 3033.29 2951.78 121.31 o 2 12 7 5872.30 5343.03 128.51 o 4 12 7 1729.33 1680.06 96.44 o 1 13 7 608.41 697.49 66.00 o 3 13 7 210.55 206.74 53.76 o 0 14 7 612.12 748.64 99.97 o 2 14 7 130.28 219.78 49.69 o 1 15 7 260.61 283.80 65.72 o 3 15 7 81.25 229.48 57.33 o 0 16 7 7932.44 7613.36 292.91 o 2 16 7 3714.05 3827.58 148.46 o 0 0 8 15619.96 15767.56 185.75 o 2 0 8 1270.26 1366.81 52.55 o 4 0 8 3786.96 3483.28 112.66 o 6 0 8 0.29 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