#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012345.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_2012345_Fobs
loop_
_publ_author_name
'Davis, Matthew J.'
'Smith, Mark D.'
'Loye, Hans-Conrad zur'
_publ_section_title
;
 Ca~4~IrO~6~, Ca~3~MgIrO~6~ and Ca~3~ZnIrO~6~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1234
_journal_page_last               1236
_journal_volume                  57
_journal_year                    2001
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   9.2641
_cell_length_b                   9.2641
_cell_length_c                   11.0298
_exptl_crystal_F_000             1260.00
_reflns_d_resolution_high        0.6006
_[local]_cod_data_source_file    os1140IIIsup4.hkl
_[local]_cod_data_source_block   III
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' caznir1t in R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            669.71
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 2 0 195274.45 237129.20 6775.16 o
0 3 0 448505.63 461678.16 3103.95 o
-2 4 0 86386.82 96819.16 1073.97 o
-1 5 0 142093.84 159894.67 1349.77 o
-3 6 0 283076.31 298156.25 1639.10 o
0 6 0 324510.31 341713.63 2740.91 o
-2 7 0 115190.75 126856.33 736.32 o
-4 8 0 65580.67 70917.16 677.25 o
-1 8 0 76417.11 82301.36 788.66 o
-3 9 0 124242.53 131567.81 892.38 o
0 9 0 84992.31 86089.39 1389.27 o
-5 10 0 85298.98 87773.54 1148.54 o
-2 10 0 66529.10 69142.47 799.82 o
-4 11 0 58420.86 58349.74 858.70 o
-1 11 0 54421.80 54841.89 982.41 o
-6 12 0 76850.02 74686.77 1342.19 o
-3 12 0 64817.88 64321.66 993.01 o
0 12 0 46311.99 45490.81 1388.60 o
-5 13 0 61605.72 58042.82 1329.38 o
-2 13 0 51864.65 48996.27 1115.37 o
-7 14 0 26420.34 25801.06 1071.12 o
-4 14 0 28868.82 27582.43 1063.13 o
-6 15 0 26738.02 24702.89 866.16 o
-2 3 1 45.09 295.28 49.02 o
-1 4 1 22852.12 26799.67 714.18 o
-3 5 1 3414.06 3935.53 136.60 o
-5 6 1 10981.40 12049.55 195.44 o
-2 6 1 4672.77 5302.83 148.56 o
-4 7 1 30.28 104.71 44.46 o
-1 7 1 13322.30 14290.87 239.63 o
-6 8 1 12.26 77.15 53.11 o
-3 8 1 1.85 70.89 50.34 o
-8 9 1 729.70 700.55 114.51 o
-5 9 1 6033.66 6180.95 192.81 o
-2 9 1 6804.45 6727.20 215.49 o
-7 10 1 5810.32 5714.94 218.45 o
-4 10 1 4892.32 5044.15 201.59 o
-1 10 1 11185.68 10491.47 347.54 o
-9 11 1 2.98 10.65 89.23 o
-6 11 1 574.92 598.43 124.99 o
-3 11 1 5.65 74.77 95.09 o
-11 12 1 936.21 1242.54 252.65 o
-8 12 1 574.79 541.54 159.48 o
-5 12 1 8060.30 7729.09 357.86 o
-2 12 1 4854.40 4892.91 382.68 o
-10 13 1 1.37 25.57 153.50 o
-7 13 1 2560.68 2515.03 276.97 o
-4 13 1 3983.97 3671.66 397.12 o
-1 13 1 6038.25 5180.27 429.02 o
-12 14 1 607.92 744.54 320.14 o
-9 14 1 119.46 207.03 198.33 o
-6 14 1 169.87 216.67 203.79 o
-3 14 1 14.16 33.03 215.29 o
-8 15 1 1320.97 1452.69 329.74 o
-5 15 1 2311.01 2363.77 427.52 o
0 1 2 117366.34 99311.59 1314.74 o
-2 2 2 63172.92 66921.98 2954.34 o
-1 3 2 49481.46 47568.56 2044.14 o
-3 4 2 117217.22 127562.61 2865.98 o
0 4 2 74037.70 74932.94 1623.63 o
-5 5 2 22444.57 24070.99 414.46 o
-2 5 2 25332.16 26474.96 401.80 o
-4 6 2 67088.16 74341.77 515.22 o
-1 6 2 55922.00 61619.78 640.34 o
-6 7 2 70750.45 75613.02 851.23 o
-3 7 2 83288.93 91386.66 672.97 o
0 7 2 57815.98 61055.53 716.37 o
-8 8 2 12912.81 13703.15 424.28 o
-5 8 2 5644.91 6211.41 187.01 o
-2 8 2 29799.49 31366.08 354.16 o
-7 9 2 51958.69 53129.18 591.42 o
-4 9 2 56051.91 58851.67 767.82 o
-1 9 2 21356.09 21506.22 451.30 o
-9 10 2 60589.63 58806.55 823.76 o
-6 10 2 43427.50 44211.11 721.83 o
-3 10 2 55044.28 55054.37 627.64 o
0 10 2 26332.64 26029.19 790.35 o
-11 11 2 3554.54 4668.85 598.84 o
-8 11 2 4594.21 4680.35 255.97 o
-5 11 2 13160.36 12844.56 367.55 o
-2 11 2 19317.67 18991.77 513.94 o
-10 12 2 35710.73 34049.59 765.87 o
-7 12 2 41676.61 40470.55 775.49 o
-4 12 2 34200.38 32490.04 751.33 o
-1 12 2 28234.65 26754.44 796.79 o
-12 13 2 28899.47 27421.06 1052.21 o
-9 13 2 37148.11 35320.46 849.92 o
-6 13 2 27683.60 26749.99 727.00 o
-3 13 2 25398.99 23675.74 975.77 o
0 13 2 13106.32 13003.07 1046.49 o
-11 14 2 2699.96 3548.74 466.76 o
-8 14 2 8971.58 9006.06 540.25 o
-5 14 2 6757.57 5972.17 508.79 o
-2 14 2 17266.42 15248.78 699.35 o
-10 15 2 29575.63 26123.48 1030.07 o
-7 15 2 22196.37 20584.46 812.09 o
-1 2 3 29417.73 26253.97 457.23 o
-2 4 3 81561.38 83310.63 1690.35 o
-4 5 3 9096.82 9973.15 189.66 o
-1 5 3 16391.78 16839.78 311.63 o
-3 6 3 441.64 545.16 72.12 o
-5 7 3 7127.39 7316.47 200.41 o
-2 7 3 1734.74 1896.77 99.15 o
-7 8 3 1589.36 1814.17 153.37 o
-4 8 3 10498.46 10720.04 233.37 o
-1 8 3 2840.15 3142.55 153.69 o
-6 9 3 109.16 228.45 74.57 o
-3 9 3 59.69 137.30 65.68 o
-8 10 3 2945.72 3002.40 200.77 o
-5 10 3 3459.48 3387.09 200.28 o
-2 10 3 3667.62 3279.01 207.39 o
-10 11 3 11.27 14.27 138.82 o
-7 11 3 164.12 171.61 102.27 o
-4 11 3 315.85 547.51 126.56 o
-1 11 3 363.99 514.35 170.50 o
-9 12 3 761.04 835.22 204.45 o
-6 12 3 1279.75 1538.11 195.92 o
-3 12 3 877.08 888.45 211.07 o
-11 13 3 16.51 49.37 245.58 o
-8 13 3 0.70 207.77 170.80 o
-5 13 3 305.25 379.08 206.73 o
-2 13 3 404.53 441.55 226.21 o
-10 14 3 443.32 460.33 330.00 o
-7 14 3 181.46 285.00 221.74 o
-4 14 3 201.46 413.89 266.79 o
-9 15 3 1019.91 1097.28 456.45 o
-6 15 3 1154.46 1310.60 437.41 o
-1 1 4 127386.80 95257.16 1461.76 o
0 2 4 279672.41 243004.13 3045.11 o
-2 3 4 280922.16 244706.67 5474.35 o
-4 4 4 137819.44 136771.45 1309.54 o
-1 4 4 166925.83 149987.88 6757.84 o
-3 5 4 250013.34 254806.31 2302.81 o
0 5 4 179277.38 193006.83 1619.77 o
-5 6 4 102379.31 116263.27 1401.71 o
-2 6 4 112302.59 116890.97 1377.91 o
-7 7 4 67794.45 74747.29 1125.55 o
-4 7 4 91392.53 98959.84 1158.38 o
-1 7 4 61816.66 66743.22 570.56 o
-6 8 4 130612.40 139683.02 1231.26 o
-3 8 4 196897.42 204809.31 1622.91 o
0 8 4 161483.89 164916.42 1462.50 o
-8 9 4 99843.52 102922.50 1067.52 o
-5 9 4 79926.80 86343.59 863.53 o
-2 9 4 66566.29 71296.77 955.29 o
-10 10 4 55397.59 57512.03 1753.02 o
-7 10 4 54503.12 56630.64 1030.69 o
-4 10 4 54326.94 55864.05 738.17 o
-1 10 4 43136.88 43250.05 668.68 o
-9 11 4 68883.94 67136.85 1412.86 o
-6 11 4 90483.27 93521.20 1140.69 o
-3 11 4 113247.08 113853.56 1506.77 o
0 11 4 95528.92 93804.06 2276.56 o
-11 12 4 35660.22 36939.07 1766.06 o
-8 12 4 39454.11 39616.75 974.46 o
-5 12 4 32039.55 32358.08 1046.25 o
-2 12 4 28530.55 27321.62 884.32 o
-13 13 4 39787.29 34593.20 2541.12 o
-10 13 4 36485.34 35791.86 1151.51 o
-7 13 4 37153.28 35614.78 872.03 o
-4 13 4 27895.31 27082.73 1059.21 o
-1 13 4 22212.28 20275.47 758.90 o
-9 14 4 61494.88 61573.20 1560.47 o
-6 14 4 69137.83 57697.35 2107.21 o
-3 14 4 70266.41 64699.41 1518.70 o
-8 15 4 28415.26 26881.08 1239.77 o
-1 3 5 6296.01 5475.69 277.76 o
-3 4 5 2890.13 2781.29 147.10 o
-2 5 5 102.27 160.80 57.07 o
-4 6 5 2138.52 2226.51 138.61 o
-1 6 5 7304.86 7491.99 229.04 o
-6 7 5 13012.20 12770.73 399.91 o
-3 7 5 2183.62 2314.69 144.70 o
-5 8 5 1154.92 1324.86 175.31 o
-2 8 5 59.99 110.87 73.06 o
-7 9 5 8875.99 9568.79 507.92 o
-4 9 5 3175.18 3702.71 216.35 o
-1 9 5 1572.34 1658.82 163.26 o
-9 10 5 7847.81 7285.83 710.27 o
-6 10 5 2286.45 2224.38 213.74 o
-3 10 5 2564.78 2526.14 213.35 o
-8 11 5 442.29 711.52 218.69 o
-5 11 5 148.61 410.23 154.85 o
-2 11 5 84.32 157.73 134.13 o
-10 12 5 2655.21 3304.34 522.36 o
-7 12 5 7558.46 8341.68 503.04 o
-4 12 5 370.08 423.28 177.57 o
-1 12 5 496.34 587.69 238.60 o
-12 13 5 7103.99 7145.04 937.76 o
-9 13 5 4980.06 5263.09 467.28 o
-6 13 5 3739.04 3886.11 386.72 o
-3 13 5 137.13 191.09 184.92 o
-11 14 5 151.33 452.74 474.89 o
-8 14 5 18.67 263.32 279.08 o
-5 14 5 21.70 149.37 262.46 o
0 0 6 4406.20 4396.60 438.95 o
-1 2 6 108777.72 95470.69 1292.56 o
-3 3 6 3167.58 3373.88 426.49 o
0 3 6 12851.08 11422.29 347.20 o
-2 4 6 106756.98 95403.95 675.79 o
-4 5 6 65532.36 62790.70 626.25 o
-1 5 6 76613.60 72009.42 601.61 o
-6 6 6 6864.00 7082.20 426.93 o
-3 6 6 10495.15 10980.44 259.30 o
0 6 6 5917.66 5863.42 311.36 o
-5 7 6 59961.05 59688.88 792.42 o
-2 7 6 43325.88 41993.88 586.26 o
-7 8 6 45094.34 43234.69 1120.90 o
-4 8 6 61295.55 61558.11 709.74 o
-1 8 6 52109.11 52528.95 638.60 o
-9 9 6 12441.81 12675.22 1227.80 o
-6 9 6 23851.55 24299.46 615.29 o
-3 9 6 11795.17 11708.22 360.35 o
0 9 6 29447.98 30968.79 737.79 o
-8 10 6 28153.48 27873.16 1357.68 o
-5 10 6 27139.60 26919.22 596.35 o
-2 10 6 30052.19 30567.95 609.40 o
-10 11 6 23119.34 23710.70 1059.28 o
-7 11 6 37066.18 38370.39 787.17 o
-4 11 6 28815.66 30185.16 829.60 o
-1 11 6 25254.49 23229.95 657.35 o
-12 12 6 19919.40 19458.85 1852.65 o
-9 12 6 18655.32 21092.37 887.07 o
-6 12 6 16703.63 16728.84 655.34 o
-3 12 6 15628.17 15916.14 613.21 o
0 12 6 15089.92 14960.46 1432.08 o
-11 13 6 16199.78 17045.95 1053.95 o
-8 13 6 11499.18 12311.69 655.96 o
-5 13 6 16590.61 15707.55 680.72 o
-2 13 6 10941.93 10414.16 637.96 o
-10 14 6 22083.03 22137.52 1167.50 o
-7 14 6 27840.36 26505.87 915.22 o
-4 14 6 24062.84 19888.82 987.19 o
-2 3 7 284.74 348.75 70.26 o
-1 4 7 10224.66 9109.05 236.87 o
-3 5 7 4084.72 3943.13 161.53 o
-5 6 7 2929.19 2829.93 188.99 o
-2 6 7 7398.34 6986.00 245.15 o
-4 7 7 104.46 227.80 93.90 o
-1 7 7 4635.08 4847.62 241.96 o
-6 8 7 500.58 804.69 181.79 o
-3 8 7 381.85 415.81 120.52 o
-8 9 7 299.50 661.14 277.68 o
-5 9 7 4683.95 4435.67 279.32 o
-2 9 7 4294.32 4336.88 246.80 o
-7 10 7 3066.09 3789.94 351.28 o
-4 10 7 6530.27 7141.37 349.52 o
-1 10 7 8142.78 7842.10 405.96 o
-9 11 7 71.29 261.14 261.36 o
-6 11 7 141.64 297.52 166.44 o
-3 11 7 271.75 404.50 160.15 o
-11 12 7 209.50 326.92 401.95 o
-8 12 7 1797.67 1997.94 350.34 o
-5 12 7 3710.04 4154.24 409.12 o
-2 12 7 7219.70 7095.92 487.41 o
-10 13 7 102.70 154.46 409.77 o
-7 13 7 1009.54 938.90 311.20 o
-4 13 7 3057.34 3509.32 414.92 o
-9 14 7 166.68 298.95 387.29 o
-6 14 7 53.22 249.48 279.24 o
0 1 8 170956.69 152412.78 1338.61 o
-2 2 8 153173.08 132747.30 1228.87 o
-1 3 8 121210.24 113019.95 1230.62 o
-3 4 8 75309.31 71588.13 710.63 o
0 4 8 94468.23 87100.84 1080.71 o
-5 5 8 177160.06 174418.27 1592.21 o
-2 5 8 135058.06 126053.73 981.59 o
-4 6 8 85844.82 84330.45 807.90 o
-1 6 8 112218.05 103422.27 929.62 o
-6 7 8 69087.13 69291.80 1053.83 o
-3 7 8 55409.14 54409.78 928.55 o
0 7 8 69078.30 70201.23 1151.34 o
-8 8 8 99638.87 94938.59 2181.44 o
-5 8 8 127868.77 130107.55 1375.14 o
-2 8 8 88934.98 89655.62 1347.47 o
-7 9 8 40507.13 41183.25 1232.03 o
-4 9 8 45719.18 42716.05 855.90 o
-1 9 8 61612.26 64200.59 950.33 o
-9 10 8 25341.24 27108.48 1398.40 o
-6 10 8 44208.07 46832.27 1310.67 o
-3 10 8 37687.12 39085.39 761.72 o
0 10 8 41946.97 45706.87 1461.27 o
-11 11 8 85337.61 91546.16 3979.56 o
-8 11 8 94245.37 96797.09 2505.43 o
-5 11 8 83914.63 82850.82 3363.44 o
-2 11 8 54878.86 55656.05 1478.81 o
-10 12 8 28848.53 30332.41 1346.45 o
-7 12 8 32469.13 35589.08 1204.89 o
-4 12 8 37188.98 38287.98 951.85 o
-1 12 8 33084.27 29747.60 1172.72 o
-9 13 8 23212.49 25796.11 1219.61 o
-6 13 8 32664.23 30804.81 960.67 o
-3 13 8 32030.36 32603.64 941.87 o
-1 2 9 15549.79 13281.03 270.08 o
-2 4 9 12037.22 10634.67 295.99 o
-4 5 9 5221.32 4671.39 208.69 o
-1 5 9 11824.64 10422.47 276.71 o
-3 6 9 132.98 143.77 95.45 o
-5 7 9 8600.47 8572.87 328.62 o
-2 7 9 1575.54 1633.12 176.74 o
-7 8 9 1003.14 1163.96 277.41 o
-4 8 9 2159.21 2064.30 219.63 o
-1 8 9 2415.36 2570.07 223.38 o
-6 9 9 168.63 252.51 152.45 o
-3 9 9 24.85 200.57 135.65 o
-8 10 9 578.38 983.22 295.68 o
-5 10 9 1802.81 2124.62 354.25 o
-2 10 9 1176.20 1714.61 252.15 o
-10 11 9 21.87 226.60 431.06 o
-7 11 9 1185.92 1347.86 383.96 o
-4 11 9 189.72 328.70 181.44 o
-1 11 9 556.96 495.89 246.29 o
-9 12 9 339.14 640.82 321.91 o
-6 12 9 871.29 1261.50 346.88 o
-3 12 9 639.30 904.19 268.12 o
-8 13 9 5.53 0.79 387.74 o
-5 13 9 766.58 1144.42 348.20 o
-1 1 10 58869.16 51761.34 692.72 o
0 2 10 21869.17 19292.31 659.66 o
-2 3 10 28510.12 25892.01 419.61 o
-4 4 10 53238.21 49464.39 919.96 o
-1 4 10 35717.91 33100.99 508.24 o
-3 5 10 16300.51 15045.51 325.74 o
0 5 10 17016.96 17180.58 576.74 o
-5 6 10 33597.05 31876.90 585.56 o
-2 6 10 40446.88 39098.66 641.26 o
-7 7 10 40753.32 41771.09 3266.70 o
-4 7 10 37108.32 35043.22 672.85 o
-1 7 10 48405.71 47414.76 785.40 o
-6 8 10 11050.63 11445.08 440.83 o
-3 8 10 8005.72 8074.81 397.12 o
0 8 10 2383.22 2577.46 434.68 o
-8 9 10 18965.45 20663.58 988.99 o
-5 9 10 24170.14 25278.98 832.66 o
-2 9 10 31848.53 31354.54 807.63 o
-10 10 10 25449.64 25678.41 2042.09 o
-7 10 10 25476.18 27063.06 1217.87 o
-4 10 10 37704.95 38320.06 1022.57 o
-1 10 10 25718.60 25811.15 791.53 o
-9 11 10 13238.90 14525.91 778.68 o
-6 11 10 8636.80 10445.26 691.46 o
-3 11 10 5242.87 5887.48 417.42 o
0 11 10 3367.97 3048.03 546.58 o
-8 12 10 21961.47 24036.73 985.38 o
-5 12 10 28177.84 29438.21 1009.96 o
-2 12 10 28753.96 29828.76 1040.31 o
-1 3 11 3890.93 3746.42 193.87 o
-3 4 11 113.53 128.66 86.49 o
-2 5 11 120.53 107.98 88.09 o
-4 6 11 1968.24 1868.41 208.16 o
-1 6 11 1379.63 1491.23 186.26 o
-6 7 11 4922.72 4750.37 310.68 o
-3 7 11 3444.86 3574.61 291.30 o
-5 8 11 571.18 833.88 208.81 o
-2 8 11 360.09 352.58 193.73 o
-7 9 11 6683.24 6574.34 498.29 o
-4 9 11 1598.82 1861.91 309.81 o
-1 9 11 1196.56 1473.32 278.62 o
-9 10 11 3930.05 4747.74 516.21 o
-6 10 11 1527.55 2129.03 401.10 o
-3 10 11 332.33 530.88 244.13 o
-8 11 11 138.35 218.72 363.02 o
-5 11 11 16.67 -29.24 250.00 o
-2 11 11 49.68 111.39 236.01 o
-7 12 11 2703.94 3549.32 576.64 o
-4 12 11 670.02 777.84 357.39 o
0 0 12 140276.53 132570.23 2631.95 o
-1 2 12 46778.40 46112.49 625.72 o
-3 3 12 154271.48 144328.06 1347.94 o
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