#------------------------------------------------------------------------------
#$Date: 2016-04-02 21:36:46 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180792 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/23/2012344.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_2012344_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                   9.2876
_cell_length_b                   9.2876
_cell_length_c                   11.0200
_exptl_crystal_F_000             1198.48
_reflns_d_resolution_high        0.6516
_cod_data_source_file            os1140IIsup3.hkl
_cod_data_source_block           II
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' camgir1t in R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            618.12
_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 146965.09 161189.45 4469.84 o
0 3 0 382074.38 343763.25 2472.37 o
-2 4 0 61255.45 62286.93 510.91 o
-1 5 0 113899.38 119921.21 1465.90 o
-3 6 0 248038.84 242528.11 946.20 o
0 6 0 289141.03 278108.47 4061.93 o
-2 7 0 97456.95 102554.26 1243.53 o
-4 8 0 53282.21 55081.37 657.12 o
-1 8 0 64601.54 66369.41 609.15 o
-3 9 0 110007.94 111379.16 743.33 o
0 9 0 75087.24 75085.66 1263.80 o
-5 10 0 76218.32 79337.48 909.63 o
-2 10 0 60510.66 64320.82 1560.45 o
-4 11 0 52349.98 53494.24 746.22 o
-1 11 0 49797.34 51673.00 1001.93 o
-6 12 0 69933.22 71120.87 1275.97 o
-3 12 0 61062.78 61293.16 779.80 o
0 12 0 43073.39 41440.98 1227.36 o
-5 13 0 59395.75 60439.23 891.05 o
-2 13 0 50428.54 49435.37 1055.15 o
-7 14 0 24016.43 26160.46 1547.03 o
-2 3 1 26.47 341.75 68.48 o
-1 4 1 23438.62 25478.26 279.77 o
-3 5 1 3240.19 3410.03 115.99 o
-5 6 1 11579.37 11917.10 178.06 o
-2 6 1 4651.36 4695.49 115.54 o
-4 7 1 35.32 87.85 57.14 o
-1 7 1 13884.70 13878.28 293.08 o
-6 8 1 2.02 106.16 71.08 o
-3 8 1 4.69 34.48 68.19 o
-8 9 1 719.22 855.36 175.09 o
-5 9 1 5889.44 5977.40 174.96 o
-2 9 1 7320.75 6966.61 347.30 o
-7 10 1 6109.02 5855.18 236.25 o
-4 10 1 5061.90 5114.29 251.03 o
-1 10 1 11410.55 11422.68 407.75 o
-9 11 1 0.32 97.24 114.58 o
-6 11 1 602.17 694.74 123.43 o
-3 11 1 10.84 181.97 135.98 o
-11 12 1 918.21 1228.31 175.13 o
-8 12 1 505.40 500.93 167.52 o
-5 12 1 8415.41 8736.59 360.69 o
-2 12 1 4936.50 5073.55 308.86 o
-10 13 1 1.04 115.02 202.08 o
-7 13 1 2509.51 2532.21 356.55 o
-4 13 1 4251.93 4272.82 310.91 o
-9 14 1 132.34 104.98 292.43 o
-6 14 1 196.59 332.16 301.36 o
0 1 2 161862.30 157739.11 2190.99 o
-2 2 2 94540.41 96503.48 1078.85 o
-1 3 2 74375.23 75437.66 722.55 o
-3 4 2 153413.67 155376.75 624.71 o
0 4 2 99182.08 100483.20 760.42 o
-5 5 2 35053.36 35500.31 607.82 o
-2 5 2 40115.96 40591.24 341.06 o
-4 6 2 88545.46 89002.86 729.13 o
-1 6 2 75571.06 78391.45 836.57 o
-6 7 2 89445.49 90977.26 450.35 o
-3 7 2 105151.38 105240.07 923.46 o
0 7 2 72870.55 75860.45 1287.13 o
-8 8 2 19730.76 19460.34 544.22 o
-5 8 2 10209.44 10230.96 218.74 o
-2 8 2 41325.07 41525.10 699.17 o
-7 9 2 65251.96 66003.94 602.04 o
-4 9 2 70730.02 72480.33 729.48 o
-1 9 2 28943.55 29259.54 574.34 o
-9 10 2 73231.28 73527.45 820.33 o
-6 10 2 53952.02 52822.16 627.08 o
-3 10 2 67137.15 66921.44 885.43 o
0 10 2 32820.85 33084.07 977.80 o
-11 11 2 5625.52 5196.09 400.67 o
-8 11 2 7626.36 8768.82 288.37 o
-5 11 2 18721.92 19226.11 572.46 o
-2 11 2 25893.58 25220.82 620.77 o
-10 12 2 43374.76 45351.84 645.19 o
-7 12 2 50932.13 52740.49 718.14 o
-4 12 2 42652.96 44059.99 1081.37 o
-1 12 2 35755.77 35761.79 790.35 o
-9 13 2 45270.71 47489.59 813.57 o
-6 13 2 34055.98 34760.37 959.31 o
-3 13 2 30935.55 31048.47 772.67 o
-8 14 2 12565.47 12269.93 779.64 o
-1 2 3 29331.03 30055.40 203.84 o
-2 4 3 81510.45 84297.20 447.31 o
-4 5 3 8842.86 8858.13 147.02 o
-1 5 3 16430.24 16992.81 153.92 o
-3 6 3 458.02 529.14 64.57 o
-5 7 3 7019.46 6760.05 147.47 o
-2 7 3 1567.54 1975.54 163.41 o
-7 8 3 1600.92 1661.07 112.31 o
-4 8 3 10040.45 9989.42 219.71 o
-1 8 3 2859.22 2808.70 185.67 o
-6 9 3 146.09 290.44 69.11 o
-3 9 3 71.89 318.56 111.13 o
-8 10 3 2777.18 2732.46 146.10 o
-5 10 3 3634.22 3543.02 200.47 o
-2 10 3 3572.38 3623.94 310.44 o
-10 11 3 5.62 79.79 105.07 o
-7 11 3 116.03 294.39 107.88 o
-4 11 3 438.03 550.62 177.12 o
-1 11 3 356.15 420.94 172.39 o
-9 12 3 800.11 910.34 165.48 o
-6 12 3 1502.76 1497.67 185.17 o
-3 12 3 966.74 1131.46 222.60 o
-11 13 3 10.38 12.41 190.47 o
-8 13 3 0.62 106.67 152.83 o
-5 13 3 295.81 266.67 214.78 o
-2 13 3 467.66 646.91 230.55 o
-7 14 3 180.39 134.07 249.15 o
-1 1 4 92535.60 89300.15 464.83 o
0 2 4 229275.75 228891.25 2138.14 o
-2 3 4 233367.00 226629.39 1413.64 o
-4 4 4 110585.73 111074.95 853.82 o
-1 4 4 132857.13 133154.92 643.15 o
-3 5 4 213619.58 210252.84 696.23 o
0 5 4 153543.20 155780.59 724.67 o
-5 6 4 83587.54 82819.66 770.30 o
-2 6 4 90706.34 91464.46 473.91 o
-7 7 4 56987.39 56729.95 629.46 o
-4 7 4 74206.62 74026.13 466.16 o
-1 7 4 49847.48 50889.43 431.19 o
-6 8 4 114543.77 112908.84 1101.53 o
-3 8 4 178130.63 175646.44 1231.29 o
0 8 4 147893.77 152721.44 1830.42 o
-8 9 4 89704.59 86971.55 693.31 o
-5 9 4 68600.21 69097.44 633.55 o
-2 9 4 56856.15 55735.54 636.24 o
-10 10 4 51534.09 50798.15 858.55 o
-7 10 4 47072.49 47162.81 535.53 o
-4 10 4 47305.29 49149.03 608.09 o
-1 10 4 37260.92 37801.06 855.22 o
-9 11 4 62306.20 62596.00 769.65 o
-6 11 4 83526.92 83319.51 783.71 o
-3 11 4 105064.81 106439.42 1215.52 o
0 11 4 92412.14 89247.23 2467.19 o
-11 12 4 32845.06 33173.56 688.60 o
-8 12 4 34854.39 34910.72 526.91 o
-5 12 4 28550.54 28194.13 559.94 o
-2 12 4 25531.00 25439.59 688.78 o
-10 13 4 34298.78 35575.30 953.28 o
-7 13 4 34860.86 35076.92 877.73 o
-4 13 4 25017.71 25807.07 719.31 o
-1 3 5 6184.24 6354.51 109.84 o
-3 4 5 3227.40 3088.33 91.73 o
-2 5 5 94.32 265.56 47.80 o
-4 6 5 2018.54 2008.56 93.63 o
-1 6 5 7560.31 7585.69 149.44 o
-6 7 5 13657.74 13412.44 275.76 o
-3 7 5 2121.79 2007.82 106.14 o
-5 8 5 1119.77 935.88 95.98 o
-2 8 5 36.84 108.96 68.25 o
-7 9 5 9098.00 8752.71 269.84 o
-4 9 5 3314.33 3393.20 168.89 o
-1 9 5 1428.51 1341.31 195.60 o
-9 10 5 8209.95 8067.15 306.46 o
-6 10 5 2257.69 2208.87 156.63 o
-3 10 5 2807.48 2461.29 189.71 o
-8 11 5 457.62 643.57 137.00 o
-5 11 5 146.66 140.51 112.13 o
-2 11 5 104.94 252.67 189.44 o
-10 12 5 2612.85 2680.18 268.54 o
-7 12 5 7761.85 7818.18 302.08 o
-4 12 5 310.60 305.34 182.00 o
-1 12 5 450.74 442.25 294.09 o
-9 13 5 5085.88 5179.93 443.80 o
-6 13 5 3896.03 4215.88 313.06 o
-3 13 5 102.38 244.12 208.39 o
0 0 6 1818.65 3447.74 961.18 o
-1 2 6 136243.73 134052.52 659.95 o
-3 3 6 8097.27 8253.54 187.91 o
0 3 6 23286.97 23191.22 285.57 o
-2 4 6 131375.09 126869.88 689.57 o
-4 5 6 82886.74 82287.59 468.92 o
-1 5 6 95411.41 95263.59 439.86 o
-6 6 6 12152.50 11689.01 349.31 o
-3 6 6 17568.70 17146.54 228.52 o
0 6 6 10690.40 10667.29 271.97 o
-5 7 6 73493.23 72545.84 489.51 o
-2 7 6 54160.43 52423.16 447.28 o
-7 8 6 55115.60 52669.32 573.66 o
-4 8 6 74672.80 73243.87 553.01 o
-1 8 6 63480.22 64356.02 566.90 o
-9 9 6 17571.22 16792.04 592.30 o
-6 9 6 32061.74 31574.36 441.29 o
-3 9 6 17294.01 17007.90 383.55 o
0 9 6 37979.01 37986.45 1047.65 o
-8 10 6 34550.52 33991.09 524.92 o
-5 10 6 34160.68 32316.88 462.03 o
-2 10 6 36893.12 37063.82 770.80 o
-10 11 6 29004.58 29176.34 591.24 o
-7 11 6 44959.51 44416.16 696.14 o
-4 11 6 35672.80 35045.30 594.85 o
-1 11 6 31040.82 31116.34 957.46 o
-9 12 6 23567.63 23487.81 601.84 o
-6 12 6 21926.39 21269.59 552.85 o
-3 12 6 20077.42 19621.27 715.68 o
-8 13 6 14439.26 14016.79 564.82 o
-5 13 6 20397.89 20247.15 579.62 o
-2 3 7 254.55 355.86 57.39 o
-1 4 7 10299.50 10033.12 169.83 o
-3 5 7 4041.44 3927.04 132.24 o
-5 6 7 3016.73 2995.31 160.96 o
-2 6 7 7494.93 7120.38 164.84 o
-4 7 7 124.00 272.64 68.13 o
-1 7 7 4715.26 4703.22 165.09 o
-6 8 7 409.88 579.67 103.49 o
-3 8 7 360.68 396.03 81.14 o
-8 9 7 315.76 400.95 116.15 o
-5 9 7 4567.95 4212.64 194.45 o
-2 9 7 4552.57 4590.32 208.88 o
-7 10 7 3080.69 3033.81 219.25 o
-4 10 7 6804.89 7098.25 290.32 o
-1 10 7 8191.53 8716.95 423.20 o
-9 11 7 49.16 186.82 155.90 o
-6 11 7 148.41 280.23 118.21 o
-3 11 7 267.20 314.05 169.41 o
-8 12 7 1652.73 1520.42 195.90 o
-5 12 7 3838.59 3660.11 263.77 o
-2 12 7 7407.71 6787.18 494.18 o
0 1 8 137201.92 132633.80 940.89 o
-2 2 8 123440.82 122741.41 1039.75 o
-1 3 8 97001.81 96362.51 459.47 o
-3 4 8 57330.23 57780.18 434.19 o
0 4 8 75771.07 77529.16 666.62 o
-5 5 8 152567.09 152000.48 1245.56 o
-2 5 8 113581.30 113901.77 879.90 o
-4 6 8 69895.00 67977.31 1248.49 o
-1 6 8 93379.75 93370.43 616.61 o
-6 7 8 56485.99 55910.59 631.19 o
-3 7 8 44289.59 43790.39 424.31 o
0 7 8 57669.10 55830.36 829.69 o
-8 8 8 87837.02 85811.69 1067.04 o
-5 8 8 113844.20 111959.06 770.30 o
-2 8 8 76068.70 75864.20 643.62 o
-7 9 8 33606.54 32259.92 485.70 o
-4 9 8 37411.30 37437.36 494.77 o
-1 9 8 53772.45 54036.15 774.69 o
-9 10 8 20885.74 20064.09 448.33 o
-6 10 8 37977.73 36125.84 559.52 o
-3 10 8 32257.17 31901.20 534.21 o
0 10 8 37901.90 39450.98 1205.33 o
-8 11 8 88011.75 83922.35 1155.39 o
-5 11 8 75499.89 74286.81 899.60 o
-2 11 8 49697.66 48538.01 1391.21 o
-7 12 8 28265.28 27378.15 717.67 o
-4 12 8 33035.47 30921.84 898.83 o
-1 2 9 15119.84 14370.10 233.05 o
-2 4 9 12205.18 11972.55 199.55 o
-4 5 9 4831.55 4662.90 166.71 o
-1 5 9 11541.68 11147.88 209.73 o
-3 6 9 125.50 144.50 67.16 o
-5 7 9 8495.23 8387.67 237.25 o
-2 7 9 1391.18 1486.43 123.42 o
-7 8 9 927.34 943.27 133.96 o
-4 8 9 2137.03 2146.93 145.00 o
-1 8 9 2330.83 2328.61 170.56 o
-6 9 9 214.61 295.67 117.86 o
-3 9 9 35.74 92.23 90.86 o
-8 10 9 561.56 682.62 165.27 o
-5 10 9 1744.00 1868.66 205.53 o
-2 10 9 1231.34 1394.41 183.63 o
-7 11 9 1078.20 1246.97 196.96 o
-4 11 9 284.88 454.35 163.57 o
-6 12 9 959.58 989.88 289.77 o
-1 1 10 71699.56 71049.86 698.20 o
0 2 10 29410.23 29340.69 424.69 o
-2 3 10 36851.31 35589.54 523.14 o
-4 4 10 63141.00 64636.63 756.57 o
-1 4 10 44425.86 45185.84 401.38 o
-3 5 10 21944.16 21435.38 324.30 o
0 5 10 22367.67 22704.48 438.68 o
-5 6 10 40958.39 39768.12 513.10 o
-2 6 10 49037.32 48522.71 466.71 o
-7 7 10 47871.61 46078.64 819.85 o
-4 7 10 44611.51 44455.29 553.47 o
-1 7 10 56715.12 57545.55 556.71 o
-6 8 10 14911.90 14254.04 364.13 o
-3 8 10 11196.17 11191.12 268.92 o
0 8 10 3801.50 3982.30 314.38 o
-8 9 10 23388.99 23414.02 454.14 o
-5 9 10 29196.84 28804.47 475.21 o
-2 9 10 37675.33 37519.38 545.93 o
-7 10 10 30197.66 29015.23 594.83 o
-4 10 10 43237.27 43528.88 1087.84 o
-1 10 10 30247.24 31191.30 783.61 o
-6 11 10 11188.71 11111.76 583.73 o
-3 11 10 7319.57 7430.74 498.19 o
-1 3 11 3757.71 3706.49 145.13 o
-3 4 11 141.57 306.56 85.39 o
-2 5 11 115.10 176.91 81.91 o
-4 6 11 1915.54 1897.01 150.18 o
-1 6 11 1372.23 1481.68 127.13 o
-6 7 11 5127.14 5174.49 230.81 o
-3 7 11 3317.80 3401.82 184.93 o
-5 8 11 546.05 597.50 129.83 o
-2 8 11 319.20 446.63 113.17 o
-7 9 11 6478.47 6091.34 287.20 o
-4 9 11 1672.66 1904.18 198.83 o
-1 9 11 1053.38 1242.18 186.69 o
-6 10 11 1508.46 1454.35 313.48 o
-3 10 11 372.51 607.00 229.09 o
0 0 12 116896.20 119868.64 1720.16 o
-1 2 12 34404.32 35559.38 408.49 o
-3 3 12 129872.35 132180.92 1499.89 o
0 3 12 108401.38 110137.91 1040.08 o
-2 4 12 39172.18 39916.75 466.44 o
-4 5 12 34492.17 34371.32 503.71 o
-1 5 12 31131.05 31348.09 419.02 o
-6 6 12 66052.50 66025.63 1496.90 o
-3 6 12 87057.95 87778.83 745.73 o
0 6 12 68583.86 71618.20 909.76 o
-5 7 12 27996.54 26128.55 490.01 o
-2 7 12 36875.89 37488.08 541.17 o
-7 8 12 30651.31 29894.48 513.92 o
-4 8 12 29660.42 29131.57 529.76 o
-1 8 12 25584.28 26106.78 480.01 o
-6 9 12 45813.91 44993.03 798.48 o
-3 9 12 61351.67 64092.22 801.10 o
-5 10 12 33916.23 33604.87 938.69 o
-2 3 13 172.76 227.02 87.76 o
-1 4 13 1402.51 1407.82 142.11 o
-3 5 13 760.86 835.02 131.89 o
-5 6 13 531.97 600.36 135.23 o
-2 6 13 4720.37 4913.46 237.34 o
-4 7 13 842.54 941.33 151.85 o
-1 7 13 1734.69 1942.48 203.28 o
-6 8 13 728.81 773.27 209.08 o
-3 8 13 32.94 136.01 153.99 o
-5 9 13 1940.67 2398.25 368.56 o
0 1 14 20892.36 21212.09 577.82 o
-2 2 14 19332.36 20496.56 519.67 o
-1 3 14 29230.04 29833.24 428.86 o
-3 4 14 33861.96 34468.41 532.87 o
0 4 14 32261.23 32323.19 723.21 o
-5 5 14 5826.13 6254.74 383.23 o
-2 5 14 16192.55 16636.09 361.54 o
-4 6 14 25534.83 26644.02 526.38 o
-1 6 14 14604.96 14659.34 402.18 o
-6 7 14 25035.44 22820.85 768.68 o
-3 7 14 30306.79 31935.22 696.96 o
-1 2 15 6877.93 6948.33 288.25 o
-2 4 15 1929.66 2086.28 181.11 o
-4 5 15 3045.82 2997.25 282.56 o
-1 5 15 4737.75 4931.96 362.85 o
-3 6 15 12.56 65.05 217.22 o
-1 1 16 29325.82 31612.04 870.32 o
0 2 16 41026.71 40274.75 1164.48 o
-2 3 16 29607.18 30357.25 1964.81 o
-4 4 16 17957.57 17805.04 856.53 o
-1 4 16 24834.06 25483.58 1040.72 o