#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013388.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_2013388_Fobs loop_ _publ_author_name 'Gaunt, Andrew J.' 'May, Iain' 'Collison, David' 'Helliwell, Madeleine' _publ_section_title ; A novel zirconium polyoxometalate compound: (NH~4~)~9~[Zr~2~(\m-OH)(H~2~O)~2~(AsOH)~2~(AsW~7~O~28~)(AsW~10~O~36~)]·26H~2~O ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i65 _journal_page_last i66 _journal_volume 59 _journal_year 2003 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.228 _cell_angle_gamma 90.000 _cell_length_a 32.1997 _cell_length_b 15.9932 _cell_length_c 18.4152 _exptl_crystal_F_000 9552.00 _reflns_d_resolution_high 0.7494 _[local]_cod_data_source_file bc1008Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ajg52c2m in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 3532.17 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' '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 4 0 0 1880.34 1084.82 1604.22 o 6 0 0 645392.94 668519.88 21069.30 o 8 0 0 9483.17 12204.53 1921.78 o 10 0 0 2944.37 4667.17 1901.27 o 12 0 0 387473.91 389832.59 11955.28 o 14 0 0 1120525.37 1111784.75 27640.75 o 16 0 0 5816.63 12299.80 3437.44 o 18 0 0 1365667.50 1445958.50 35703.64 o 20 0 0 829434.63 880901.88 30458.45 o 22 0 0 968858.25 956315.19 25342.19 o 24 0 0 8990.67 18655.66 4188.68 o 26 0 0 28442.04 32298.70 5221.86 o 28 0 0 436454.91 463154.88 18456.99 o 30 0 0 69150.35 69021.65 7798.46 o 32 0 0 1101281.38 1050287.62 61688.83 o 34 0 0 58679.19 60492.45 7986.52 o 3 1 0 1071197.75 811575.00 27203.60 o 5 1 0 3796.37 6480.15 959.21 o 7 1 0 9027.97 9359.30 1283.58 o 9 1 0 77060.57 82540.87 2612.71 o 11 1 0 222781.28 217722.25 5087.11 o 13 1 0 444327.94 436815.31 8906.82 o 15 1 0 42576.75 52883.02 3897.44 o 17 1 0 1399852.25 1410778.13 29812.69 o 19 1 0 915719.88 924940.50 22244.67 o 21 1 0 2778.49 3408.72 2347.84 o 23 1 0 2160.14 3437.17 2580.80 o 25 1 0 207794.34 221211.50 6912.22 o 27 1 0 51868.70 53556.82 4213.65 o 29 1 0 4007.60 624.78 6950.15 o 31 1 0 26145.64 27722.09 4623.21 o 33 1 0 1173061.13 1187427.50 32270.33 o 35 1 0 180841.70 184256.98 11974.57 o 37 1 0 104611.88 87366.33 13701.03 o 0 2 0 117012.53 182072.89 5899.70 o 2 2 0 195315.64 234511.53 5039.76 o 4 2 0 660300.12 701177.56 11669.44 o 6 2 0 1034176.00 1033020.44 17142.11 o 8 2 0 65386.30 91585.91 3200.35 o 10 2 0 262705.63 271773.94 5867.86 o 12 2 0 535.19 3213.90 1748.22 o 14 2 0 67206.44 63938.10 3149.09 o 16 2 0 588861.63 601782.06 13108.86 o 18 2 0 169128.55 169718.77 9213.00 o 20 2 0 338021.84 324685.63 7812.16 o 22 2 0 71538.77 78553.17 3956.36 o 24 2 0 631902.38 668596.69 13761.98 o 26 2 0 17053.42 18153.13 3469.68 o 28 2 0 86184.01 88632.44 6764.97 o 30 2 0 414682.00 421499.38 12558.02 o 32 2 0 27353.41 31254.06 7127.43 o 34 2 0 29721.47 34571.37 7124.32 o 36 2 0 102275.05 124968.19 15891.01 o 38 2 0 175677.27 175080.67 22673.08 o 1 3 0 300099.81 331986.66 5801.05 o 3 3 0 401629.34 407726.06 7762.65 o 5 3 0 28358.17 13755.80 1114.18 o 7 3 0 2783.02 2555.59 1023.57 o 9 3 0 794294.94 807307.75 13897.79 o 11 3 0 145469.14 142092.05 4061.39 o 13 3 0 146913.52 149631.48 4506.23 o 15 3 0 43899.90 50670.16 2912.18 o 17 3 0 94104.22 93677.37 3741.41 o 19 3 0 1270764.50 1223789.75 24838.03 o 21 3 0 109474.00 111623.13 4421.00 o 23 3 0 53955.02 56047.91 3724.41 o 25 3 0 123646.36 139554.03 5575.92 o 27 3 0 111949.48 106437.27 5183.69 o 29 3 0 98190.05 89420.00 9156.83 o 31 3 0 225206.89 234579.22 27463.65 o 33 3 0 298.63 4319.98 6255.12 o 35 3 0 568437.25 567552.88 22812.56 o 37 3 0 11819.94 17284.49 6466.36 o 39 3 0 325244.09 331346.72 21037.44 o 0 4 0 1250889.25 1443111.00 33274.23 o 2 4 0 4904.68 6745.96 820.75 o 4 4 0 1120515.13 1206791.62 19887.07 o 6 4 0 8175149.50 9509964.00 166446.38 o 8 4 0 2287934.75 2381195.50 38827.78 o 10 4 0 30796.73 35090.09 2018.69 o 12 4 0 192704.77 184583.80 5530.94 o 14 4 0 604733.44 584562.50 14962.17 o 16 4 0 32295.76 35181.33 2566.84 o 18 4 0 593333.00 593548.25 11666.92 o 20 4 0 246571.97 232834.94 6323.82 o 22 4 0 226513.86 229701.72 6644.39 o 24 4 0 1367266.75 1399618.63 25189.01 o 26 4 0 689354.50 661707.19 15619.83 o 28 4 0 133864.94 128756.95 8246.37 o 30 4 0 203470.06 242944.70 13335.93 o 32 4 0 15337.56 15152.36 6485.45 o 34 4 0 55819.75 41463.55 7727.57 o 36 4 0 129830.66 121799.48 15678.85 o 38 4 0 426546.72 392984.47 18560.01 o 40 4 0 157773.00 174595.77 18956.97 o 1 5 0 1431.96 3966.68 796.24 o 3 5 0 1382220.13 1553940.13 25486.37 o 5 5 0 666851.69 777746.94 14477.21 o 7 5 0 210355.83 189172.00 4802.23 o 9 5 0 110398.76 115188.88 3984.43 o 11 5 0 658586.06 633315.94 11642.01 o 13 5 0 40217.25 44722.05 2787.37 o 15 5 0 117897.69 97236.33 3640.35 o 17 5 0 27481.79 26095.62 2427.92 o 19 5 0 174661.55 168917.70 7303.57 o 21 5 0 10247.79 11638.03 2602.51 o 23 5 0 34496.58 44494.59 4958.63 o 25 5 0 2848014.25 2681842.00 64268.20 o 27 5 0 746384.88 719491.13 18850.79 o 29 5 0 323535.13 337148.97 16040.97 o 31 5 0 168220.16 157833.39 11098.30 o 33 5 0 77106.25 78965.62 13721.57 o 35 5 0 133930.17 127458.25 10723.29 o 37 5 0 25325.39 29852.10 12660.79 o 39 5 0 949974.00 925113.94 49383.94 o 0 6 0 12060.92 6368.63 1386.19 o 2 6 0 7401.06 24172.47 1327.69 o 4 6 0 37075.98 34469.47 1610.91 o 6 6 0 417834.00 428365.84 8013.37 o 8 6 0 477765.13 494539.16 11534.26 o 10 6 0 829.79 3725.48 1723.57 o 12 6 0 837790.69 774832.50 13950.03 o 14 6 0 1350501.00 1354198.25 23280.28 o 16 6 0 26578.76 32962.72 2463.06 o 18 6 0 275726.28 283022.94 6904.42 o 20 6 0 1941.68 2912.78 3050.68 o 22 6 0 193132.38 205886.69 8084.86 o 24 6 0 671.90 -3784.05 4302.71 o 26 6 0 158454.48 154721.11 7770.03 o 28 6 0 13184.29 10000.21 5306.59 o 30 6 0 253874.47 247736.34 13861.67 o 32 6 0 56148.66 57574.67 8263.93 o 34 6 0 1253.33 -5714.23 5714.23 o 36 6 0 220143.95 250793.22 22775.74 o 38 6 0 544.93 12433.22 16582.22 o 1 7 0 22287.89 15509.39 1457.06 o 3 7 0 71386.95 64077.76 2335.01 o 5 7 0 800502.13 836437.50 14516.10 o 7 7 0 31649.23 39203.97 2135.19 o 9 7 0 110435.63 113116.82 3971.83 o 11 7 0 832876.69 887026.25 17170.20 o 13 7 0 882238.44 859397.69 16903.96 o 15 7 0 132592.80 135708.58 4264.32 o 17 7 0 75281.47 78117.12 4928.47 o 19 7 0 239111.05 241611.55 8371.76 o 21 7 0 61619.61 62035.46 5023.38 o 23 7 0 136.72 804.97 4020.34 o 25 7 0 129476.54 134349.70 7649.06 o 27 7 0 66433.43 61438.73 7483.56 o 29 7 0 1170.27 7906.27 7432.23 o 31 7 0 192889.84 230056.89 21571.26 o 33 7 0 80778.95 82274.63 15206.64 o 35 7 0 11666.29 14796.02 11853.24 o 37 7 0 11488.21 18679.51 9348.46 o 0 8 0 8615954.00 9777131.00 221516.30 o 2 8 0 69379.16 73101.58 2608.40 o 4 8 0 3589.89 2541.01 1365.87 o 6 8 0 866124.56 930692.94 17634.07 o 8 8 0 47747.06 54656.14 2391.20 o 10 8 0 13257.55 16401.79 1815.23 o 12 8 0 172823.92 164395.61 4545.32 o 14 8 0 201776.23 207189.13 6114.62 o 16 8 0 94899.65 100722.45 6467.77 o 18 8 0 127381.66 129070.60 7409.50 o 20 8 0 236874.23 235227.20 11445.51 o 22 8 0 103511.99 103644.34 7711.73 o 24 8 0 254853.83 236290.77 15361.09 o 26 8 0 30595.24 27360.36 6658.60 o 28 8 0 285535.94 293508.72 16113.84 o 30 8 0 29622.85 20024.59 12907.17 o 32 8 0 563285.81 559803.44 23017.10 o 34 8 0 1176.92 1721.13 6167.26 o 36 8 0 218413.44 231917.95 14735.21 o 1 9 0 1668940.38 1668062.63 27830.51 o 3 9 0 1076162.63 1154611.37 19719.93 o 5 9 0 638308.38 619897.31 11306.22 o 7 9 0 426479.47 454663.56 8787.05 o 9 9 0 4118.17 1993.44 1461.42 o 11 9 0 20809.97 28004.48 3710.62 o 13 9 0 3401.05 1477.32 2618.69 o 15 9 0 72972.18 75334.14 4596.99 o 17 9 0 1603743.63 1508542.88 46310.28 o 19 9 0 1771708.00 1798020.88 41760.20 o 21 9 0 5427.70 10583.36 3913.73 o 23 9 0 30857.80 35736.35 4845.47 o 25 9 0 85136.83 82945.85 6097.40 o 27 9 0 12844.48 17323.51 5292.94 o 29 9 0 56577.03 71056.60 12564.98 o 31 9 0 141401.14 145716.31 16671.19 o 33 9 0 1755934.38 1815193.75 58520.53 o 35 9 0 390510.41 360197.75 18607.22 o 0 10 0 6475475.00 7368981.00 167793.48 o 2 10 0 77239.69 85544.76 2999.05 o 4 10 0 247320.13 269876.22 5871.67 o 6 10 0 486283.31 492708.38 9453.96 o 8 10 0 49520.46 62677.71 2680.57 o 10 10 0 110435.02 112832.49 4176.31 o 12 10 0 510792.06 495057.63 12825.58 o 14 10 0 610948.88 626767.50 15413.08 o 16 10 0 156360.27 160251.38 6991.64 o 18 10 0 124861.91 127964.07 6444.16 o 20 10 0 371161.41 376016.84 11621.87 o 22 10 0 77760.80 84274.26 5968.39 o 24 10 0 66632.09 81321.59 7224.25 o 26 10 0 13547.20 18856.63 4934.40 o 28 10 0 58072.00 45054.45 6516.48 o 30 10 0 6032.75 10075.22 6286.13 o 32 10 0 452722.56 459673.19 26669.79 o 34 10 0 2159.95 8196.94 7125.79 o 1 11 0 9761.27 15729.31 1936.71 o 3 11 0 21795.18 17361.33 1787.09 o 5 11 0 71672.81 78041.85 2944.77 o 7 11 0 14979.34 16331.86 2099.30 o 9 11 0 119091.00 127503.27 5440.49 o 11 11 0 261763.98 260469.03 8330.38 o 13 11 0 811420.06 844780.25 19762.19 o 15 11 0 937.57 686.26 3220.55 o 17 11 0 189.75 785.11 3478.31 o 19 11 0 277056.31 282252.22 9887.27 o 21 11 0 862.30 1587.45 4039.86 o 23 11 0 7200.39 7743.83 4442.93 o 25 11 0 110255.15 113115.39 7208.30 o 27 11 0 16813.14 19278.40 5600.90 o 29 11 0 7298.88 11184.24 7295.35 o 31 11 0 1926.71 3061.23 6440.87 o 33 11 0 152693.53 170552.20 12924.39 o 0 12 0 53469.06 46185.96 3390.71 o 2 12 0 45145.37 40695.17 2362.81 o 4 12 0 653573.13 652508.88 13550.00 o 6 12 0 224284.38 231255.38 7477.74 o 8 12 0 85735.40 91457.16 6509.59 o 10 12 0 28113.05 31998.06 3611.08 o 12 12 0 134739.47 140014.48 6267.39 o 14 12 0 434834.16 459931.34 14608.24 o 16 12 0 89547.88 98036.36 5865.86 o 18 12 0 219949.91 225350.28 8843.88 o 20 12 0 88100.87 83026.80 6038.53 o 22 12 0 139702.33 149042.64 7689.55 o 24 12 0 724.92 -6643.76 6870.71 o 26 12 0 116215.53 108684.15 8180.07 o 28 12 0 211.29 5228.61 6120.01 o 30 12 0 81923.27 81598.66 9591.56 o 32 12 0 113029.47 127558.44 11368.07 o 1 13 0 6726.95 10702.59 2147.37 o 3 13 0 618077.94 625806.00 15048.47 o 5 13 0 380758.13 374227.63 12182.96 o 7 13 0 121371.28 128969.79 6264.62 o 9 13 0 169606.66 174976.59 7086.47 o 11 13 0 778657.25 767447.00 18426.29 o 13 13 0 37226.65 45307.07 7139.81 o 15 13 0 11200.45 16118.01 3865.61 o 17 13 0 16442.68 12302.12 4036.04 o 19 13 0 50223.27 52079.56 5271.09 o 21 13 0 1077.97 2748.07 4190.90 o 23 13 0 12345.58 8016.23 4560.06 o 25 13 0 1206089.13 1231546.75 29554.85 o 27 13 0 268744.66 289460.84 12891.16 o 29 13 0 314926.31 305537.25 26786.13 o 0 14 0 2626.33 -341.08 3352.62 o 2 14 0 507.14 -1386.31 3236.88 o 4 14 0 121899.16 115118.09 6821.94 o 6 14 0 2622567.00 2660882.25 63305.50 o 8 14 0 1046334.50 1099821.62 24785.81 o 10 14 0 12886.44 12782.96 3589.82 o 12 14 0 219035.64 226902.17 8438.89 o 14 14 0 275665.53 277147.66 10462.77 o 16 14 0 3179.40 1397.54 3823.90 o 18 14 0 215430.94 216844.45 9005.27 o 20 14 0 122873.61 129144.84 11932.61 o 22 14 0 42549.46 45888.11 5584.52 o 24 14 0 419096.06 438154.94 22802.36 o 26 14 0 178038.75 181565.08 11963.10 o 28 14 0 9550.67 28064.12 7700.14 o 1 15 0 2926.58 -2644.53 6104.56 o 3 15 0 10672.92 11788.57 3794.36 o 5 15 0 15478.89 20384.09 3782.53 o 7 15 0 28398.57 23098.85 3857.31 o 9 15 0 20721.37 21008.61 4472.75 o 11 15 0 7582.18 14471.17 4254.51 o 13 15 0 12380.52 7123.71 3677.16 o 15 15 0 148536.63 157367.42 7573.97 o 17 15 0 9896.59 9499.37 4251.85 o 19 15 0 188258.83 195876.94 9743.65 o 21 15 0 64721.13 81124.32 6503.69 o 23 15 0 2164.97 -397.98 5802.33 o 25 15 0 93286.68 88519.74 9980.72 o 27 15 0 145125.14 155430.63 10057.94 o 0 16 0 110589.52 133752.73 14467.52 o 2 16 0 199048.52 172160.92 17157.08 o 4 16 0 2376.72 -4671.83 5100.28 o 6 16 0 216013.11 211020.06 9585.93 o 8 16 0 682.83 26.12 5636.38 o 10 16 0 11275.25 8016.65 3766.76 o 12 16 0 116161.23 116353.98 6474.67 o 14 16 0 225462.98 230539.41 9126.08 o 16 16 0 99723.84 96620.32 6486.19 o 18 16 0 38451.93 48062.05 5459.76 o 20 16 0 45383.53 52366.89 5798.91 o 22 16 0 18065.84 22764.08 5203.11 o 24 16 0 309820.63 289177.28 11736.11 o 26 16 0 3441.18 -5611.81 10867.75 o 1 17 0 315642.59 273266.38 17321.33 o 3 17 0 276378.03 234097.88 13559.42 o 5 17 0 19079.78 27906.08 7080.28 o 7 17 0 4828.12 5044.50 6115.93 o 9 17 0 68766.92 70827.62 6535.42 o 11 17 0 199621.69 214801.38 13187.12 o 13 17 0 146378.38 161913.05 9265.55 o 15 17 0 26840.86 30887.75 4920.56 o 17 17 0 216865.45 207894.27 9191.66 o 19 17 0 52703.80 58089.48 5921.38 o 21 17 0 51127.48 53701.86 6164.91 o 23 17 0 1974.33 2317.64 4955.95 o 25 17 0 31644.81 42307.58 12400.74 o 0 18 0 4403315.00 3802632.00 156966.47 o 2 18 0 24734.81 14924.36 6944.14 o 4 18 0 10211.86 9509.15 6760.12 o 6 18 0 52511.71 48170.71 8536.16 o 8 18 0 5619.89 -189.46 5860.06 o 10 18 0 922.30 -1242.95 6522.91 o 12 18 0 275098.22 294074.47 16403.68 o 14 18 0 509835.75 514491.06 25633.38 o 16 18 0 499.15 -2242.18 5159.02 o 18 18 0 205404.97 205117.94 10271.13 o 20 18 0 94454.02 122052.93 7895.04 o 22 18 0 123557.91 132192.37 18806.41 o 1 19 0 87081.95 65333.68 9077.58 o 3 19 0 73591.50 97129.30 33260.25 o 5 19 0 91816.09 107214.75 10930.84 o 7 19 0 60786.06 80075.00 10072.33 o 9 19 0 34871.32 36196.61 8579.58 o 11 19 0 68.40 -6649.48 6649.48 o 13 19 0 53260.54 53273.62 9939.22 o 15 19 0 60.14 2146.48 7741.52 o 17 19 0 218980.78 216656.97 22543.06 o 0 20 0 4821.70 -6638.36 9430.58 o 2 20 0 750.13 -7142.24 7142.24 o 4 20 0 255133.63 235274.73 19230.71 o 6 20 0 148846.31 155641.34 12780.34 o 8 20 0 38833.54 27813.19 8642.56 o -34 0 1 692889.94 634490.56 35025.91 o -32 0 1 1479241.63 1491279.88 47026.20 o -30 0 1 31230.34 32884.74 5627.16 o -28 0 1 530863.75 551704.69 25685.39 o -26 0 1 1390.18 4907.23 4187.10 o -24 0 1 385.18 1452.77 3576.75 o -22 0 1 1941049.13 1943412.00 47276.41 o -20 0 1 497746.81 482268.50 14387.10 o -18 0 1 4848523.00 5059314.00 153752.81 o -16 0 1 1397997.50 1456789.62 35449.03 o -14 0 1 41111.69 37486.46 3656.33 o -12 0 1 27139.02 17515.94 2420.56 o -10 0 1 6758.96 15497.70 2021.08 o -8 0 1 149919.64 165148.23 7759.63 o -6 0 1 96175.07 102163.99 3627.72 o -4 0 1 5044712.50 5278312.50 139432.09 o 4 0 1 644579.94 684651.50 28431.21 o 6 0 1 220105.22 235193.28 6951.35 o 8 0 1 41764.62 34646.38 4733.62 o 10 0 1 1943413.13 1859647.50 43650.83 o 12 0 1 1538813.63 1424461.13 34274.22 o 14 0 1 22796.47 19340.01 4784.31 o 16 0 1 656862.44 633658.38 17600.82 o 18 0 1 1610398.63 1573730.00 38633.19 o 20 0 1 567048.50 580121.88 16866.56 o 22 0 1 91709.79 85995.98 7439.10 o 24 0 1 699006.50 705500.69 24696.92 o 26 0 1 85525.95 96182.59 8213.88 o 28 0 1 34500.23 39805.33 6838.43 o 30 0 1 791914.50 779546.75 32178.96 o 32 0 1 418846.66 417333.44 18328.88 o 34 0 1 152808.48 161028.61 11232.94 o 36 0 1 13390.10 17054.43 11209.93 o -37 1 1 16489.41 42280.21 11552.12 o -35 1 1 473329.59 461552.22 19935.62 o -33 1 1 3596.97 1138.48 9197.90 o -31 1 1 269807.38 279091.53 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