#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012343.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_2012343_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                   9.3030
_cell_length_b                   9.3030
_cell_length_c                   11.0864
_exptl_crystal_F_000             1230.00
_reflns_d_resolution_high        0.6008
_[local]_cod_data_source_file    os1140Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' cabeir1t in R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            639.14
_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 165856.44 154418.14 1533.04 o
0 3 0 408495.44 468376.44 2586.61 o
-2 4 0 71420.77 67102.81 798.09 o
-1 5 0 125159.90 135116.88 919.32 o
-3 6 0 259445.59 270067.00 3297.31 o
0 6 0 295238.53 317848.56 3065.72 o
-2 7 0 101751.02 104691.28 575.05 o
-4 8 0 56325.46 58425.95 735.84 o
-1 8 0 65749.02 65555.82 1196.71 o
-3 9 0 112995.70 117298.59 1098.53 o
0 9 0 76573.72 77284.51 1102.87 o
-5 10 0 79059.64 77352.64 2142.49 o
-2 10 0 62962.20 63898.40 664.47 o
-4 11 0 53821.67 50744.61 1584.24 o
-1 11 0 50829.43 49387.59 688.96 o
-6 12 0 69015.48 68703.88 2672.85 o
-3 12 0 61963.54 61608.21 736.91 o
0 12 0 41842.96 40400.96 1249.14 o
-5 13 0 58565.54 54972.85 961.28 o
-2 13 0 49839.63 48563.43 949.25 o
-7 14 0 23569.26 22706.61 1314.03 o
-4 14 0 26953.60 26247.49 677.22 o
-6 15 0 25179.70 23974.44 662.42 o
-2 3 1 19.99 311.48 72.55 o
-1 4 1 23489.56 26295.12 495.70 o
-3 5 1 2782.09 3067.86 100.48 o
-5 6 1 12079.48 13085.42 228.45 o
-2 6 1 4593.14 4771.74 132.23 o
-4 7 1 26.91 102.58 64.44 o
-1 7 1 14028.81 14285.70 204.80 o
-6 8 1 5.53 63.14 63.66 o
-3 8 1 10.11 60.11 63.36 o
-8 9 1 725.15 793.10 114.34 o
-5 9 1 5300.43 5397.42 309.30 o
-2 9 1 7372.94 7252.51 217.17 o
-7 10 1 6242.30 6018.16 239.18 o
-4 10 1 4812.08 4652.25 228.69 o
-1 10 1 11149.51 10600.79 263.52 o
-9 11 1 20.29 24.42 91.93 o
-6 11 1 617.75 705.63 159.44 o
-3 11 1 22.74 64.93 80.89 o
-11 12 1 966.39 978.27 168.08 o
-8 12 1 509.70 543.17 163.39 o
-5 12 1 8484.47 7751.14 371.42 o
-2 12 1 4665.66 4361.46 284.82 o
-10 13 1 1.16 65.25 191.54 o
-7 13 1 2343.91 2046.01 241.93 o
-4 13 1 4272.41 4282.06 252.26 o
-1 13 1 5793.48 5734.09 574.34 o
-12 14 1 663.36 821.27 190.17 o
-9 14 1 113.01 206.55 153.84 o
-6 14 1 162.16 266.11 159.53 o
-3 14 1 30.08 1.06 221.53 o
-8 15 1 1360.37 1528.73 249.64 o
-5 15 1 1953.51 1977.85 278.18 o
0 1 2 144008.97 141423.64 2664.44 o
-2 2 2 81441.75 92158.18 1553.72 o
-1 3 2 62121.63 63890.16 1198.92 o
-3 4 2 141008.55 161728.44 1969.90 o
0 4 2 90039.55 100808.52 955.88 o
-5 5 2 31391.34 35534.12 803.49 o
-2 5 2 34828.64 39985.98 527.19 o
-4 6 2 81775.64 89608.59 925.04 o
-1 6 2 71746.34 79977.23 553.12 o
-6 7 2 85324.88 95676.70 761.13 o
-3 7 2 100055.33 109508.67 1061.42 o
0 7 2 67807.24 72050.16 575.75 o
-8 8 2 18899.29 19612.41 463.63 o
-5 8 2 8620.73 9889.09 293.08 o
-2 8 2 38984.00 40328.00 355.85 o
-7 9 2 62328.37 66429.30 930.52 o
-4 9 2 68052.94 72380.99 662.23 o
-1 9 2 26691.67 27811.91 346.88 o
-9 10 2 70386.37 71228.46 810.28 o
-6 10 2 51560.31 52480.81 928.93 o
-3 10 2 64689.71 67649.59 588.18 o
0 10 2 31760.91 31911.29 897.19 o
-11 11 2 5142.34 5580.45 402.66 o
-8 11 2 7182.85 7241.69 279.01 o
-5 11 2 17764.38 17250.47 402.04 o
-2 11 2 25273.82 23623.75 414.26 o
-10 12 2 41260.48 42107.13 592.46 o
-7 12 2 49671.83 47852.64 658.32 o
-4 12 2 40479.03 39783.54 668.70 o
-1 12 2 35000.33 31933.04 766.00 o
-12 13 2 34051.25 33168.30 593.38 o
-9 13 2 44093.56 42158.88 669.53 o
-6 13 2 32155.08 31604.72 575.06 o
-3 13 2 29951.95 27647.93 645.23 o
0 13 2 15146.92 13788.51 1194.80 o
-11 14 2 4286.36 4260.00 331.69 o
-8 14 2 12433.48 11663.20 528.63 o
-5 14 2 9095.16 8395.19 402.79 o
-2 14 2 21306.73 20057.47 1414.44 o
-10 15 2 33856.37 31652.40 761.93 o
-7 15 2 26344.02 24665.06 667.55 o
-1 2 3 28880.34 25795.37 322.19 o
-2 4 3 82843.20 84757.90 1523.00 o
-4 5 3 9050.31 9104.26 141.01 o
-1 5 3 16800.64 17064.86 189.66 o
-3 6 3 618.71 795.52 63.40 o
-5 7 3 6805.55 6822.57 168.47 o
-2 7 3 1524.43 1516.56 93.81 o
-7 8 3 1553.68 1596.27 141.41 o
-4 8 3 9733.64 9480.94 204.65 o
-1 8 3 2706.27 2740.01 124.86 o
-6 9 3 120.84 245.77 72.22 o
-3 9 3 34.46 88.35 68.35 o
-8 10 3 2642.27 2740.21 152.72 o
-5 10 3 3818.46 3428.87 188.03 o
-2 10 3 3394.34 3219.22 163.60 o
-10 11 3 13.41 88.84 79.89 o
-7 11 3 123.25 158.16 107.66 o
-4 11 3 416.58 658.66 122.37 o
-1 11 3 420.92 418.57 149.11 o
-9 12 3 845.67 730.79 149.58 o
-6 12 3 1627.56 1643.84 171.32 o
-3 12 3 1090.66 1329.07 188.25 o
-11 13 3 6.40 64.70 113.58 o
-8 13 3 1.02 78.41 114.49 o
-5 13 3 264.59 261.22 124.06 o
-2 13 3 450.10 592.05 392.95 o
-10 14 3 734.12 754.72 198.45 o
-7 14 3 165.91 216.79 154.23 o
-4 14 3 384.88 428.35 229.85 o
-9 15 3 1027.00 1029.93 227.87 o
-6 15 3 1230.02 1467.81 305.08 o
-1 1 4 109725.60 87052.47 794.47 o
0 2 4 251949.34 220414.77 1549.92 o
-2 3 4 255445.02 234746.27 1205.18 o
-4 4 4 120735.24 118258.85 977.30 o
-1 4 4 142986.02 132818.61 2031.80 o
-3 5 4 225923.56 225576.03 1960.12 o
0 5 4 163268.00 169180.20 1242.70 o
-5 6 4 89734.52 89205.56 541.57 o
-2 6 4 97801.20 98007.34 721.33 o
-7 7 4 63283.48 65439.53 644.40 o
-4 7 4 78765.30 78449.41 444.03 o
-1 7 4 54846.08 55226.24 457.84 o
-6 8 4 119382.39 121479.91 850.09 o
-3 8 4 186174.44 191224.56 979.19 o
0 8 4 151956.45 154250.59 1374.44 o
-8 9 4 93665.85 95993.24 715.77 o
-5 9 4 70626.20 72666.68 674.31 o
-2 9 4 59573.12 59064.96 593.85 o
-10 10 4 53000.48 53184.82 757.63 o
-7 10 4 48221.37 50122.21 588.46 o
-4 10 4 49475.72 50271.82 554.09 o
-1 10 4 38154.10 36709.70 568.60 o
-9 11 4 62467.14 62879.64 604.54 o
-6 11 4 85831.80 82813.90 1482.17 o
-3 11 4 106081.91 108950.38 967.17 o
0 11 4 94010.21 98669.88 1734.25 o
-11 12 4 33556.21 32567.16 490.26 o
-8 12 4 36140.17 34230.92 644.34 o
-5 12 4 29925.79 29582.88 535.30 o
-2 12 4 26509.59 26234.98 770.04 o
-13 13 4 41433.16 40182.27 958.58 o
-10 13 4 34612.71 33090.57 669.84 o
-7 13 4 37100.53 35731.41 624.16 o
-4 13 4 25519.07 25418.12 681.89 o
-1 13 4 21840.70 22682.14 1473.70 o
-9 14 4 60094.82 57879.34 987.64 o
-6 14 4 66525.27 66723.12 1288.43 o
-3 14 4 68283.02 65574.63 2362.01 o
-8 15 4 27150.07 27198.36 1291.12 o
-1 3 5 5759.94 5356.69 131.92 o
-3 4 5 3884.88 3517.43 106.53 o
-2 5 5 65.18 205.25 51.31 o
-4 6 5 1847.96 2060.76 109.76 o
-1 6 5 8063.28 8213.61 190.17 o
-6 7 5 14048.62 13711.26 247.62 o
-3 7 5 1890.84 1883.69 115.48 o
-5 8 5 990.13 995.14 97.38 o
-2 8 5 36.13 74.59 72.15 o
-7 9 5 9114.53 9221.21 224.03 o
-4 9 5 3378.56 3710.61 194.36 o
-1 9 5 1343.68 1221.81 148.25 o
-9 10 5 8609.19 8000.51 236.60 o
-6 10 5 2042.36 1939.66 167.59 o
-3 10 5 3169.32 2883.34 191.32 o
-8 11 5 412.28 549.51 130.39 o
-5 11 5 182.88 249.23 115.57 o
-2 11 5 130.90 220.86 122.15 o
-10 12 5 2348.67 2487.88 206.41 o
-7 12 5 7844.39 7986.56 308.66 o
-4 12 5 283.50 306.86 127.60 o
-1 12 5 492.93 518.74 202.91 o
-12 13 5 7111.67 7423.21 437.12 o
-9 13 5 4984.79 4713.67 297.48 o
-6 13 5 3823.09 3625.56 278.08 o
-3 13 5 65.10 61.91 152.60 o
-11 14 5 122.00 223.18 190.35 o
-8 14 5 13.88 137.88 189.07 o
-5 14 5 63.32 149.08 202.59 o
0 0 6 3041.28 2960.06 244.73 o
-1 2 6 130703.16 124503.45 542.62 o
-3 3 6 6906.79 7876.31 228.97 o
0 3 6 21504.83 21937.60 389.81 o
-2 4 6 129830.33 124129.03 1534.64 o
-4 5 6 79803.20 79968.00 489.82 o
-1 5 6 91610.16 94848.00 653.00 o
-6 6 6 10833.93 11456.26 300.36 o
-3 6 6 16578.24 16957.15 261.40 o
0 6 6 9492.37 10403.84 350.45 o
-5 7 6 72549.97 73405.81 519.51 o
-2 7 6 52657.17 53549.04 549.60 o
-7 8 6 54645.65 55339.38 600.66 o
-4 8 6 74595.77 76544.70 761.36 o
-1 8 6 63875.35 64684.93 860.04 o
-9 9 6 17446.52 16439.28 591.79 o
-6 9 6 31690.26 32559.87 483.29 o
-3 9 6 16884.43 16727.55 369.44 o
0 9 6 38008.38 38168.93 1047.74 o
-8 10 6 33988.11 34570.81 534.79 o
-5 10 6 33146.79 31830.15 739.20 o
-2 10 6 36263.57 35643.94 711.55 o
-10 11 6 29002.88 29668.62 602.88 o
-7 11 6 43977.90 43416.45 732.80 o
-4 11 6 35237.64 33993.73 720.31 o
-1 11 6 30115.62 29353.30 692.37 o
-12 12 6 25314.30 26022.70 1090.01 o
-9 12 6 23211.88 22511.00 595.55 o
-6 12 6 21849.29 21132.82 545.42 o
-3 12 6 19832.89 19672.81 532.80 o
0 12 6 19286.25 18534.31 1172.82 o
-11 13 6 19932.36 18879.07 739.88 o
-8 13 6 14341.97 14447.81 540.64 o
-5 13 6 20858.19 20090.20 612.82 o
-2 13 6 13861.78 13326.95 601.47 o
-10 14 6 27142.76 25975.28 759.21 o
-7 14 6 34126.50 32806.40 946.90 o
-4 14 6 29616.23 29130.27 916.58 o
-2 3 7 301.80 310.20 59.31 o
-1 4 7 10920.94 9841.06 176.17 o
-3 5 7 3896.62 3633.84 127.48 o
-5 6 7 3385.22 3250.37 135.45 o
-2 6 7 7749.34 7533.91 188.36 o
-4 7 7 90.57 131.69 67.20 o
-1 7 7 5047.06 4809.25 208.05 o
-6 8 7 403.21 505.28 107.37 o
-3 8 7 313.83 336.30 92.02 o
-8 9 7 329.62 447.77 138.48 o
-5 9 7 4300.71 3986.70 215.56 o
-2 9 7 4574.52 4102.62 244.56 o
-7 10 7 3290.27 3394.70 248.55 o
-4 10 7 6939.05 6950.51 277.44 o
-1 10 7 8216.48 8065.16 346.07 o
-9 11 7 13.25 25.82 136.11 o
-6 11 7 162.12 292.08 132.26 o
-3 11 7 203.11 277.02 140.22 o
-11 12 7 245.99 307.90 187.38 o
-8 12 7 1618.93 1485.19 212.92 o
-5 12 7 4181.54 4258.55 293.45 o
-2 12 7 7442.04 7524.62 408.58 o
-10 13 7 107.04 58.25 193.91 o
-7 13 7 890.00 797.12 211.08 o
-4 13 7 3230.11 3700.09 332.47 o
-9 14 7 112.59 115.88 179.33 o
-6 14 7 76.78 176.71 186.50 o
0 1 8 151163.94 133782.64 1721.90 o
-2 2 8 137286.47 120348.80 929.94 o
-1 3 8 110987.19 98356.80 986.07 o
-3 4 8 65270.05 58284.85 435.32 o
0 4 8 86085.77 85200.06 680.44 o
-5 5 8 164944.63 161617.73 1146.16 o
-2 5 8 126814.36 122484.05 862.98 o
-4 6 8 78254.80 74812.28 603.08 o
-1 6 8 100624.95 102899.28 1140.89 o
-6 7 8 61123.97 60223.66 561.99 o
-3 7 8 49344.66 48617.78 545.88 o
0 7 8 63018.05 66505.16 1122.45 o
-8 8 8 92382.16 94575.34 1676.67 o
-5 8 8 125356.60 128274.02 952.74 o
-2 8 8 81800.20 85535.36 814.46 o
-7 9 8 37503.82 36837.50 602.49 o
-4 9 8 41245.87 39178.43 716.83 o
-1 9 8 59689.67 62511.89 900.90 o
-9 10 8 23076.10 23030.56 594.04 o
-6 10 8 42180.91 40281.26 802.70 o
-3 10 8 35307.74 35030.37 779.03 o
0 10 8 41107.99 43712.88 1658.38 o
-11 11 8 83725.99 89847.32 1918.63 o
-8 11 8 94209.40 95450.71 1278.88 o
-5 11 8 79654.00 83349.91 1690.25 o
-2 11 8 53086.15 55418.63 889.77 o
-10 12 8 28319.70 28866.73 918.93 o
-7 12 8 29577.08 30064.62 866.24 o
-4 12 8 35729.89 35966.43 933.07 o
-1 12 8 30198.88 32164.40 1090.43 o
-9 13 8 22006.28 21503.42 987.02 o
-6 13 8 31072.39 32015.50 803.66 o
-3 13 8 31720.69 33497.36 835.85 o
-1 2 9 15492.98 13411.18 223.58 o
-2 4 9 14339.28 13276.79 229.90 o
-4 5 9 4798.54 4382.75 155.76 o
-1 5 9 12178.97 11583.91 234.99 o
-3 6 9 161.25 203.67 78.57 o
-5 7 9 8777.03 8743.10 246.25 o
-2 7 9 1271.30 1266.17 147.69 o
-7 8 9 905.72 1120.12 176.29 o
-4 8 9 2508.24 2637.67 191.83 o
-1 8 9 2309.47 2555.40 199.65 o
-6 9 9 245.22 269.75 122.94 o
-3 9 9 18.04 78.71 108.68 o
-8 10 9 681.76 822.00 192.10 o
-5 10 9 1838.83 1911.55 221.42 o
-2 10 9 1406.92 1786.37 228.07 o
-10 11 9 58.05 127.96 170.87 o
-7 11 9 1141.98 1227.79 234.64 o
-4 11 9 377.72 474.02 165.47 o
-1 11 9 596.45 623.81 231.71 o
-9 12 9 347.30 313.21 271.62 o
-6 12 9 1052.70 893.94 254.28 o
-3 12 9 818.79 953.84 235.53 o
-8 13 9 3.00 24.66 199.60 o
-5 13 9 739.56 890.98 281.04 o
-1 1 10 76482.05 73787.89 743.72 o
0 2 10 30152.15 28710.06 478.11 o
-2 3 10 37252.18 34531.30 369.92 o
-4 4 10 66170.44 62087.26 709.49 o
-1 4 10 46300.30 45531.83 425.00 o
-3 5 10 22502.06 22147.11 326.58 o
0 5 10 24180.51 25399.69 708.56 o
-5 6 10 43920.13 43099.17 502.22 o
-2 6 10 51678.30 54072.73 585.78 o
-7 7 10 49849.19 52053.75 971.61 o
-4 7 10 46551.22 46905.54 548.73 o
-1 7 10 59813.92 64051.06 880.66 o
-6 8 10 15614.60 15502.11 415.05 o
-3 8 10 11263.12 11805.20 349.98 o
0 8 10 3883.72 4245.25 381.54 o
-8 9 10 24159.95 24835.79 635.17 o
-5 9 10 30962.06 30902.32 1099.53 o
-2 9 10 39343.96 41199.13 700.10 o
-10 10 10 29964.05 29430.90 1128.71 o
-7 10 10 32336.39 33312.53 1190.97 o
-4 10 10 45604.47 46547.68 933.75 o
-1 10 10 32435.72 35681.86 856.50 o
-9 11 10 18005.48 17416.87 919.47 o
-6 11 10 12178.38 11237.34 573.81 o
-3 11 10 7955.66 7891.45 432.89 o
0 11 10 5256.07 5506.97 794.98 o
-8 12 10 28307.91 29088.02 923.13 o
-5 12 10 34485.60 34099.86 817.36 o
-2 12 10 35483.55 36827.43 1109.86 o
-7 13 10 24702.30 26000.95 1139.46 o
-1 3 11 4071.06 3641.73 146.08 o
-3 4 11 208.55 275.81 74.71 o
-2 5 11 117.02 171.79 71.69 o
-4 6 11 1836.94 1757.00 151.95 o
-1 6 11 1649.59 1708.30 188.77 o
-6 7 11 5833.72 5969.25 272.70 o
-3 7 11 3423.69 3470.95 219.72 o
-5 8 11 568.53 662.12 135.93 o
-2 8 11 302.36 284.47 134.20 o
-7 9 11 6963.42 6893.43 331.53 o
-4 9 11 1909.01 2199.56 239.57 o
-1 9 11 1106.66 1402.73 212.23 o
-9 10 11 4665.24 5520.18 463.44 o
-6 10 11 1402.97 1584.98 255.60 o
-3 10 11 501.14 675.79 213.84 o
-8 11 11 148.21 302.63 270.83 o
-5 11 11 10.21 -13.79 165.54 o
-2 11 11 65.26 217.40 208.48 o
-7 12 11 3062.93 2853.53 392.43 o
-4 12 11 540.92 533.71 232.47 o
0 0 12 142666.14 140315.91 2895.70 o
-1 2 12 42552.25 39932.82 430.94 o
-3 3 12 151261.45 149567.45 1860.35 o
0 3 12 124692.87 121199.88 1051.11 o
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