#------------------------------------------------------------------------------ #$Date: 2021-11-03 23:20:06 +0200 (Wed, 03 Nov 2021) $ #$Revision: 270260 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/91/4519120.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4519120 loop_ _publ_author_name 'Gubanov, Alexander I.' 'Smolentsev, Anton I.' 'Filatov, Evgeny' 'Kuratieva, Natalia V.' 'Danilenko, Andrey M.' 'Korenev, Sergey Vasilievich' _publ_section_title ; Revisiting Sodium Hexafluoroiridates: Perspective Precursors for Electronic, Quantum, and Related Materials. ; _journal_issue 42 _journal_name_full 'ACS omega' _journal_page_first 27697 _journal_page_last 27701 _journal_paper_doi 10.1021/acsomega.1c02722 _journal_volume 6 _journal_year 2021 _chemical_formula_moiety 'F6 H4 Ir Na2 O2' _chemical_formula_sum 'F6 H4 Ir Na2 O2' _chemical_formula_weight 388.21 _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 122.388(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.6328(5) _cell_length_b 10.0740(8) _cell_length_c 5.9283(5) _cell_measurement_reflns_used 1516 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 30.03 _cell_measurement_theta_min 4.05 _cell_volume 334.50(5) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 25 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker Nonius X8Apex CCD area-detector' _diffrn_measurement_method '\f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0217 _diffrn_reflns_av_unetI/netI 0.0227 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1505 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.250 _diffrn_reflns_theta_max 30.027 _diffrn_reflns_theta_min 4.163 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 20.154 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_correction_T_min 0.447 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Bruker SADABS' _exptl_crystal_colour 'light pink' _exptl_crystal_density_diffrn 3.854 _exptl_crystal_description prism _exptl_crystal_F_000 346 _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.060 _refine_diff_density_max 2.126 _refine_diff_density_min -2.007 _refine_diff_density_rms 0.199 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.144 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 36 _refine_ls_number_reflns 518 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.144 _refine_ls_R_factor_all 0.0144 _refine_ls_R_factor_gt 0.0144 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0216P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0357 _refine_ls_wR_factor_ref 0.0357 _reflns_Friedel_coverage 0.000 _reflns_number_gt 518 _reflns_number_total 518 _reflns_threshold_expression >2\s(I) _cod_data_source_file ao1c02722_si_001.cif _cod_data_source_block ggg140307 _cod_original_sg_symbol_H-M 'C 2/m' _cod_database_code 4519120 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.141 _shelx_estimated_absorpt_t_max 0.378 _shelx_res_file ; D:\Job\gubanov\gub002\GGG140~1\ref3\test.res created by SHELXL-2014/7 TITL test in C2/m CELL 0.71073 6.6328 10.0740 5.9283 90.000 122.388 90.000 ZERR 2.0000 0.0005 0.0008 0.0005 0.000 0.002 0.000 LATT 7 SYMM -X, Y, -Z SFAC O H F NA IR UNIT 4 8 12 4 2 MERG 2 OMIT 0 180 FMAP 2 GRID PLAN 5 TEMP -123 SIZE 0.16 0.12 0.06 OMIT 0 2 0 OMIT 0 0 1 OMIT -2 0 1 L.S. 10 ACTA 50.5 WGHT 0.021600 FVAR 0.55773 IR1 5 0.000000 0.000000 0.500000 10.25000 0.00556 0.00612 = 0.00699 0.00000 0.00316 0.00000 NA1 4 0.402124 0.130843 0.236816 10.50000 0.01133 0.01088 = 0.01232 0.00065 0.00489 -0.00042 F1 3 0.272609 0.000000 0.460670 10.50000 0.01078 0.02011 = 0.01792 0.00000 0.01066 0.00000 F2 3 0.000000 0.191519 0.500000 10.50000 0.02281 0.00790 = 0.03909 0.00000 0.01741 0.00000 F3 3 0.217830 0.000000 0.883092 10.50000 0.01411 0.04539 = 0.00962 0.00000 0.00416 0.00000 O1W 1 0.000000 0.218947 0.000000 10.50000 0.01488 0.01172 = 0.01588 0.00000 0.00697 0.00000 HKLF 4 REM test in C2/m REM R1 = 0.0144 for 518 Fo > 4sig(Fo) and 0.0144 for all 518 data REM 36 parameters refined using 0 restraints END WGHT 0.0216 0.0000 REM Highest difference peak 2.126, deepest hole -2.007, 1-sigma level 0.199 Q1 1 0.0128 0.0000 0.6439 10.50000 0.05 2.13 Q2 1 0.0183 0.0000 0.7996 10.50000 0.05 0.71 Q3 1 0.0683 0.2277 0.1755 11.00000 0.05 0.63 Q4 1 0.5000 -0.0495 0.5000 10.50000 0.05 0.63 Q5 1 0.0000 0.1299 0.0000 10.50000 0.05 0.57 ; _shelx_res_checksum 11310 _shelx_hkl_file ; -2 0 0 6372.41 172.47 -2 0 0 6195.64 172.60 -4 0 0 5782.94 161.28 -4 0 0 5837.54 161.71 -6 0 0 1620.44 51.55 1 1 0 5885.43 162.94 1 1 0 6113.68 161.12 -1 -1 0 5609.15 162.33 -1 -1 0 5999.09 161.87 3 1 0 5124.28 140.64 -3 -1 0 5146.75 143.16 -3 1 0 5069.00 141.00 -5 -1 0 3768.48 107.77 -5 1 0 3597.24 103.62 -5 1 0 3728.65 104.01 -5 -1 0 3595.71 107.21 -7 -1 0 1600.14 52.88 -7 1 0 1559.48 49.25 0 2 0 6150.22 174.91 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52.45 -4 2 4 1636.39 52.62 4 -2 -4 1595.84 56.99 2 -2 -4 2361.06 77.85 -2 2 4 2357.25 71.82 2 2 -4 2373.07 77.63 -2 -2 4 2331.78 70.44 0 -2 4 1442.16 44.84 0 -2 -4 1420.88 52.38 0 2 -4 1479.38 51.09 0 2 4 1453.34 47.69 -2 2 -4 1409.39 49.76 -2 -2 -4 1430.26 52.34 -4 -2 -4 845.03 37.67 -4 2 -4 886.50 34.68 -9 3 4 717.55 33.31 -9 -3 4 649.61 36.18 -7 -3 4 1672.26 61.74 -7 3 4 1716.95 58.86 -5 3 4 551.36 24.63 5 -3 -4 602.68 25.72 -5 -3 4 595.91 25.63 5 3 -4 610.16 31.83 3 3 -4 3297.70 106.46 -3 -3 4 3314.71 97.82 -3 3 4 3398.45 99.09 -3 -3 4 3339.18 97.79 3 -3 -4 3299.77 104.26 1 -3 -4 1782.39 63.22 -1 3 4 1942.41 59.16 1 3 -4 1762.92 61.96 -1 -3 4 1811.81 55.70 -1 -3 -4 2274.11 75.96 -1 3 -4 2214.18 72.78 1 3 4 2280.94 71.35 -3 -3 -4 961.37 40.02 -3 3 -4 889.03 35.50 -8 -4 4 1417.25 58.15 -8 4 4 1380.93 52.25 -6 -4 4 3038.31 99.21 -6 4 4 3145.25 96.64 6 4 -4 3250.86 105.30 4 -4 -4 3135.98 96.20 4 4 -4 2962.91 102.18 -4 -4 4 3101.74 92.67 -4 4 4 3027.34 92.71 -2 -4 4 2846.38 83.57 2 4 -4 2720.21 91.66 -2 4 4 2876.99 86.49 2 -4 -4 2848.51 92.11 0 4 -4 1632.96 57.18 0 4 4 1663.48 55.40 0 -4 -4 1655.97 60.28 0 -4 4 1639.53 49.97 -2 4 -4 1921.36 63.64 -2 -4 -4 1877.47 67.54 -4 4 -4 1309.17 47.43 -4 -4 -4 1447.43 55.69 -7 5 4 2229.68 76.90 -7 -5 4 2442.89 83.45 -5 5 4 1645.41 55.59 -5 -5 4 1605.34 56.32 5 5 -4 1575.78 64.19 3 5 -4 5039.42 149.83 -3 -5 4 4764.83 137.06 3 -5 -4 4837.74 143.87 -3 -5 4 4636.77 136.99 -3 5 4 4601.80 139.07 1 -5 -4 2963.91 98.15 1 5 -4 3042.74 97.33 -1 -5 4 3046.95 88.22 -1 5 4 3031.96 93.40 -1 -5 -4 2942.03 97.55 -1 5 -4 2904.89 93.11 1 5 4 3038.28 93.78 -3 5 -4 1309.41 46.34 -3 -5 -4 1211.94 51.65 -8 -6 4 1035.05 49.60 -8 6 4 1020.73 42.74 6 6 -4 1892.50 72.00 -6 6 4 1753.46 62.77 -6 -6 4 1824.17 66.59 -4 -6 4 1869.22 62.30 4 6 -4 1886.46 73.27 4 -6 -4 1906.89 63.66 -4 6 4 1855.61 63.24 -2 -6 4 2765.11 81.32 -2 6 4 2736.13 85.93 2 -6 -4 2678.95 90.37 2 6 -4 2693.66 92.20 -2 -6 4 2632.33 81.09 0 6 -4 2027.09 70.66 0 -6 -4 2183.30 74.93 0 6 4 2000.92 69.61 -2 6 -4 1442.42 52.43 -2 -6 -4 1478.02 58.48 -7 -7 4 1531.93 63.83 -7 7 4 1569.02 58.54 5 7 -4 1277.64 56.90 -5 -7 4 1186.42 47.32 -5 7 4 1207.27 47.05 3 7 -4 2065.46 78.69 3 -7 -4 1962.38 70.87 -3 -7 4 2067.22 65.79 -3 7 4 2059.53 69.47 1 -7 -4 746.96 36.26 -1 7 4 691.14 32.22 1 7 -4 711.03 35.29 -1 7 -4 1168.28 46.42 1 7 4 1166.29 48.21 -1 -7 -4 1241.60 52.27 -3 -7 -4 1042.21 47.06 -3 7 -4 959.12 39.00 -6 8 4 893.39 40.79 -6 -8 4 948.83 43.84 -4 8 4 1118.14 45.05 -4 -8 4 1059.17 42.17 4 8 -4 1084.06 53.43 -2 8 4 1830.69 68.01 2 8 -4 2073.34 77.01 2 -8 -4 1972.14 72.22 -2 -8 4 1968.78 62.34 -2 -8 4 1919.05 62.20 0 8 4 1717.23 63.52 0 -8 -4 1724.53 67.64 0 8 -4 1655.32 63.38 -2 8 -4 985.62 41.76 -2 -8 -4 1068.01 48.57 -7 -9 4 1640.90 70.71 -7 9 4 1693.17 65.22 -5 -9 4 1308.03 53.12 5 9 -4 1388.97 63.71 -5 9 4 1284.40 53.65 3 9 -4 2168.06 86.80 -3 -9 4 2147.74 70.93 -3 9 4 2174.52 76.97 1 -9 -4 1214.59 52.39 -1 9 4 1156.74 49.05 1 9 -4 1120.33 52.15 -1 9 -4 1445.20 56.15 -1 -9 -4 1403.11 60.70 -6 10 4 1398.86 59.33 -6 -10 4 1381.87 60.45 -4 -10 4 1570.18 59.65 4 10 -4 1675.22 74.73 -4 10 4 1660.63 64.99 2 10 -4 1560.09 69.76 -2 10 4 1609.69 63.21 2 -10 -4 1571.50 62.84 0 10 4 1325.34 56.85 0 -10 -4 1295.60 58.24 0 10 -4 1261.42 55.59 -5 -11 4 700.00 36.96 5 11 -4 707.20 44.73 -5 11 4 648.79 38.37 3 11 -4 1559.27 74.23 -3 11 4 1570.62 65.18 1 11 -4 1223.69 59.44 1 -11 -4 1259.94 56.18 -1 11 4 1261.72 56.64 -4 12 4 916.83 49.35 4 12 -4 999.43 57.22 -2 12 4 730.81 41.48 2 12 -4 740.81 47.23 -8 0 5 916.49 40.08 -6 0 5 1780.82 60.39 6 0 -5 1787.74 65.22 4 0 -5 3740.64 118.87 -4 0 5 3641.29 109.55 2 0 -5 2208.35 77.64 -2 0 5 2383.39 71.78 0 0 -5 2065.52 70.88 -2 0 -5 700.07 32.73 -9 -1 5 1156.08 51.18 -9 1 5 1237.17 51.02 -7 1 5 1892.47 65.81 -7 -1 5 1939.20 66.76 5 1 -5 1744.25 66.37 5 -1 -5 1658.84 63.50 -5 1 5 1746.00 57.71 -5 -1 5 1717.08 57.44 3 -1 -5 2579.38 86.20 -3 -1 5 2479.61 77.54 3 1 -5 2483.38 85.76 -3 1 5 2553.23 78.16 1 -1 -5 1446.13 55.28 -1 -1 5 1512.80 48.89 1 1 -5 1465.75 55.01 -1 1 5 1533.91 49.92 -1 -1 -5 2376.84 80.89 -1 1 -5 2400.30 79.72 -3 1 -5 886.87 37.43 -3 -1 -5 814.86 38.10 -8 -2 5 1288.28 51.48 -8 -2 5 1225.76 50.46 -8 2 5 1157.29 48.19 -6 -2 5 1881.17 63.81 6 2 -5 1937.97 71.18 -6 -2 5 1832.56 63.63 -6 2 5 1857.67 63.39 -4 2 5 2695.37 83.09 4 -2 -5 2611.81 90.91 -4 -2 5 2706.28 82.52 2 -2 -5 1827.69 67.03 -2 2 5 1818.72 59.86 -2 -2 5 1823.26 58.43 2 2 -5 1913.04 66.65 0 2 -5 2513.06 83.92 0 2 5 2583.75 79.28 0 -2 -5 2534.86 85.34 -2 2 -5 1169.07 45.07 -2 -2 -5 1086.77 46.95 -9 -3 5 784.73 41.44 -9 3 5 854.53 39.58 -9 -3 5 781.55 41.43 -7 -3 5 1212.16 49.16 -7 -3 5 1246.40 49.67 -7 3 5 1307.39 48.94 -5 3 5 1872.95 62.35 5 3 -5 1777.95 71.49 -5 -3 5 1884.45 62.35 -5 -3 5 1923.32 62.49 5 -3 -5 1836.65 66.41 3 -3 -5 3353.96 110.60 3 3 -5 3447.69 111.56 -3 -3 5 3487.65 101.56 -3 3 5 3335.72 103.20 -1 3 5 1522.55 52.14 1 -3 -5 1542.70 58.05 1 3 -5 1498.80 56.28 -1 -3 5 1513.19 48.94 -1 -3 -5 1603.62 61.25 -1 3 -5 1601.56 58.35 -3 3 -5 595.80 29.61 -3 -3 -5 658.79 33.68 -8 4 5 1330.57 52.12 -8 -4 5 1256.52 55.15 -6 -4 5 1496.73 54.96 -6 -4 5 1482.34 55.05 -6 4 5 1446.00 54.17 6 4 -5 1656.13 64.66 4 -4 -5 1486.94 59.15 4 4 -5 1629.15 64.21 -4 4 5 1532.45 54.17 -4 -4 5 1591.08 53.01 -2 -4 5 1056.68 36.75 -2 4 5 1051.29 39.75 2 4 -5 1003.40 44.18 2 -4 -5 1025.14 45.27 0 4 5 2255.38 72.73 0 -4 -5 2261.49 79.18 0 4 -5 2114.28 75.03 -2 -4 -5 1089.07 48.19 -2 4 -5 1164.09 45.10 -7 -5 5 1397.82 56.57 -7 5 5 1388.09 53.79 -5 -5 5 1740.41 60.62 -5 -5 5 1747.27 60.48 -5 5 5 1805.33 62.10 5 5 -5 1757.42 71.79 -3 -5 5 2914.62 86.01 -3 5 5 2718.95 88.84 3 -5 -5 2830.11 96.47 3 5 -5 2733.82 96.94 1 -5 -5 1429.59 57.11 1 5 -5 1415.68 54.95 -1 5 5 1359.88 50.60 -1 5 -5 1477.44 55.80 -1 -5 -5 1502.04 59.76 -8 -6 5 1140.58 53.71 -8 6 5 1154.84 49.80 6 6 -5 1740.14 71.18 -6 6 5 1620.94 60.61 -6 -6 5 1610.47 61.28 -4 6 5 2292.60 77.88 -4 -6 5 2387.46 75.49 4 6 -5 2356.33 88.88 4 -6 -5 2345.93 81.86 -4 -6 5 2303.74 75.20 2 6 -5 1872.57 70.09 -2 -6 5 1841.27 58.57 2 -6 -5 1753.34 69.17 -2 6 5 1812.82 63.83 0 6 -5 1978.53 69.30 0 6 5 1928.83 67.06 0 -6 -5 1762.30 71.05 -2 -6 -5 867.41 43.40 -2 6 -5 932.03 39.47 -7 7 5 1456.00 59.12 -7 -7 5 1558.40 63.00 -5 7 5 1286.98 50.81 -5 -7 5 1291.38 49.59 5 7 -5 1236.56 60.22 -3 -7 5 1580.39 53.90 3 7 -5 1644.27 67.64 -3 7 5 1507.33 58.09 3 -7 -5 1625.08 63.76 1 7 -5 1212.13 51.98 1 -7 -5 1254.04 54.73 -1 7 5 1239.58 49.50 -1 7 -5 1913.25 68.45 -1 -7 -5 1808.62 72.58 -6 8 5 997.19 45.91 6 8 -5 1069.23 54.55 -6 -8 5 994.78 45.46 4 8 -5 1659.56 73.46 -4 8 5 1690.01 63.78 -4 -8 5 1710.67 59.54 -4 -8 5 1700.87 59.32 2 -8 -5 1454.68 59.99 2 8 -5 1270.98 58.02 -2 8 5 1299.50 53.27 0 8 -5 1161.89 49.37 0 -8 -5 1071.69 52.36 5 9 -5 934.14 51.70 -5 9 5 824.45 41.35 -5 -9 5 825.35 38.46 -3 9 5 1156.85 50.16 3 9 -5 1150.28 57.67 1 9 -5 810.13 42.97 1 -9 -5 884.66 45.94 -1 9 5 854.13 41.41 -4 10 5 1150.33 52.61 4 10 -5 1201.43 61.96 -2 10 5 969.81 46.32 2 10 -5 930.56 50.37 0 -10 -5 1234.47 57.19 0 10 -5 1087.32 51.77 -3 11 5 1673.71 70.00 3 11 -5 1695.53 78.15 -8 0 6 1013.68 44.73 6 0 -6 3493.72 117.41 -6 0 6 3436.16 107.89 -4 0 6 2140.33 70.96 4 0 -6 2223.00 81.37 2 0 -6 2258.10 80.36 -2 0 6 2260.76 72.32 0 0 -6 1307.27 53.42 -9 -1 6 929.66 45.26 -9 1 6 941.61 44.61 -7 -1 6 1465.81 55.46 -7 1 6 1453.69 55.33 -5 -1 6 1438.48 50.67 5 1 -6 1451.09 60.55 5 -1 -6 1337.22 58.59 -5 1 6 1357.74 50.53 -3 1 6 2305.79 72.28 -3 -1 6 2171.23 70.62 3 1 -6 2145.05 79.45 3 -1 -6 2155.02 79.73 1 -1 -6 2176.42 77.26 1 1 -6 2060.71 75.50 -1 1 -6 1203.70 49.47 -1 -1 -6 1085.68 48.40 -8 2 6 628.17 32.95 -8 -2 6 636.62 33.79 -6 -2 6 1641.73 59.77 -6 2 6 1691.89 60.38 6 2 -6 1762.58 70.92 -4 -2 6 978.96 38.08 4 2 -6 1005.82 47.18 -4 2 6 961.76 38.84 4 -2 -6 997.63 47.10 -2 -2 6 1551.41 53.75 2 2 -6 1679.23 63.24 2 -2 -6 1652.86 64.22 -2 2 6 1634.16 56.22 0 -2 -6 1060.66 46.03 0 2 -6 960.26 43.48 -7 -3 6 1538.57 57.76 -7 3 6 1442.29 56.34 5 3 -6 1396.78 62.40 5 -3 -6 1417.59 59.64 -5 -3 6 1427.01 51.78 -5 3 6 1487.90 53.48 -3 -3 6 1411.53 49.10 -3 3 6 1359.51 50.87 3 -3 -6 1416.72 58.61 3 3 -6 1446.21 58.86 1 -3 -6 943.61 43.71 1 3 -6 932.47 42.37 -1 3 -6 795.63 37.96 -1 -3 -6 792.70 40.27 -8 -4 6 818.37 41.66 -8 4 6 854.64 40.97 -8 -4 6 829.89 41.73 -6 -4 6 1673.37 60.67 -6 4 6 1656.53 61.09 6 4 -6 1684.33 71.93 4 4 -6 1262.90 57.04 -4 -4 6 1278.26 46.76 4 -4 -6 1335.97 57.28 -4 4 6 1287.25 49.15 -2 4 6 2246.01 76.95 2 -4 -6 2238.67 84.79 2 4 -6 2515.79 85.15 0 -4 -6 1809.32 69.13 0 4 -6 1623.74 64.22 -7 -5 6 1840.33 69.14 -7 -5 6 1826.90 68.69 -7 5 6 1826.07 68.51 -5 5 6 1987.31 68.91 5 5 -6 1806.23 78.18 -5 -5 6 1949.86 66.35 3 -5 -6 1988.82 78.44 -3 5 6 2028.26 70.32 -3 -5 6 1979.47 65.55 3 5 -6 2047.75 78.06 1 -5 -6 1377.38 59.02 1 5 -6 1388.80 56.83 -1 -5 -6 1083.07 51.18 -1 5 -6 1150.33 48.61 6 6 -6 1668.53 75.30 -6 -6 6 1770.33 63.83 -6 -6 6 1703.59 63.56 -6 6 6 1686.11 64.68 -4 6 6 1074.43 46.40 -4 -6 6 1119.31 43.70 4 6 -6 1219.66 57.04 4 -6 -6 1253.24 54.49 2 6 -6 1617.88 64.60 -2 6 6 1502.58 58.12 2 -6 -6 1534.53 64.95 0 -6 -6 1027.75 48.46 0 6 -6 895.62 43.42 -7 -7 6 755.21 40.75 -7 7 6 877.63 42.67 -7 -7 6 836.87 41.96 -5 -7 6 706.97 32.95 -5 7 6 692.57 35.36 5 7 -6 693.15 44.01 3 -7 -6 1190.09 56.00 -3 7 6 1156.62 49.41 3 7 -6 1222.75 56.62 1 -7 -6 1268.21 57.88 1 7 -6 1227.29 54.19 6 8 -6 1630.70 74.05 -6 8 6 1398.82 61.19 -6 -8 6 1488.23 59.60 -6 -8 6 1496.21 59.37 -4 8 6 905.16 43.87 4 8 -6 1047.75 54.29 2 -8 -6 993.28 50.65 2 8 -6 953.86 48.18 -2 8 6 941.04 44.46 -5 9 6 924.34 45.16 5 9 -6 846.03 52.17 -3 9 6 1335.82 58.10 3 9 -6 1414.11 66.23 -8 0 7 1213.97 52.56 -6 0 7 1276.39 51.11 6 0 -7 1339.36 61.20 -4 0 7 902.82 37.85 4 0 -7 886.37 45.56 2 0 -7 1091.77 50.18 0 0 -7 1009.48 48.36 -7 1 7 1341.03 53.24 -7 -1 7 1258.94 51.94 5 -1 -7 1211.24 56.88 5 1 -7 1191.71 56.85 -5 -1 7 1181.39 46.50 -5 1 7 1140.48 46.47 -3 -1 7 2154.39 72.19 3 -1 -7 2276.54 84.08 -3 1 7 2114.59 72.86 3 1 -7 2196.62 82.65 1 1 -7 860.36 41.89 1 -1 -7 767.60 41.34 -8 -2 7 951.87 44.72 -8 2 7 972.77 45.04 6 2 -7 1488.27 66.72 -6 -2 7 1355.57 53.76 -6 2 7 1449.23 55.51 -4 -2 7 1346.02 51.12 4 -2 -7 1361.49 62.61 -4 2 7 1461.35 53.98 4 2 -7 1460.90 62.69 2 -2 -7 1465.83 62.49 2 2 -7 1465.98 61.04 -7 3 7 1405.31 57.70 -7 -3 7 1464.65 57.46 5 3 -7 844.55 47.20 -5 3 7 825.36 38.23 -5 -3 7 879.38 37.61 5 -3 -7 925.94 48.09 3 3 -7 1534.41 63.92 3 -3 -7 1515.39 64.80 -3 3 7 1451.72 55.74 1 -3 -7 691.84 39.74 1 3 -7 794.16 39.60 -6 4 7 1111.25 47.88 -6 -4 7 1130.28 46.41 6 4 -7 1109.95 58.07 -4 -4 7 1348.72 50.95 4 4 -7 1416.26 62.92 4 -4 -7 1354.78 63.01 -4 4 7 1429.74 54.80 2 -4 -7 1316.39 59.69 2 4 -7 1330.49 58.15 -7 5 7 1167.76 52.59 -7 -5 7 1260.14 52.63 -5 5 7 817.41 39.01 -5 -5 7 868.24 37.37 5 5 -7 808.13 47.54 3 -5 -7 1306.87 61.87 3 5 -7 1362.48 60.68 -3 5 7 1299.36 53.17 1 5 -7 621.04 36.73 1 -5 -7 712.21 39.91 6 6 -7 1256.99 64.73 -6 6 7 1169.47 52.10 -6 -6 7 1224.65 50.41 -4 6 7 1175.80 50.68 4 -6 -7 1204.86 58.30 4 6 -7 1193.01 59.26 2 6 -7 1179.97 55.91 2 -6 -7 1271.46 59.30 -5 7 7 1052.07 47.56 5 7 -7 928.76 54.60 -3 7 7 1771.92 66.84 3 -7 -7 1549.61 72.76 3 7 -7 1649.39 72.64 -6 0 8 1263.62 52.31 4 0 -8 1097.73 55.33 -5 -1 8 1326.82 53.19 -5 1 8 1343.05 53.84 5 1 -8 1419.07 65.62 5 -1 -8 1275.87 63.96 3 -1 -8 1001.86 50.46 3 1 -8 880.27 47.05 6 2 -8 1075.44 58.34 -6 -2 8 1082.31 46.64 -6 2 8 1077.97 47.26 4 -2 -8 857.33 47.52 4 2 -8 752.30 44.62 5 3 -8 815.14 47.98 -5 3 8 793.99 39.00 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 94909 loop_ _space_group_symop_operation_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_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.0000 0.0000 0.5000 0.00633(8) Uani 1 4 d S T P . . Na1 Na 0.4021(5) 0.1308(3) 0.2368(5) 0.0122(5) Uani 0.5 1 d . . P . . F1 F 0.2726(5) 0.0000 0.4607(6) 0.0148(5) Uani 1 2 d S T P . . F2 F 0.0000 0.1915(3) 0.5000 0.0229(7) Uani 1 2 d S T P . . F3 F 0.2178(6) 0.0000 0.8831(6) 0.0241(7) Uani 1 2 d S T P . . O1W O 0.0000 0.2189(3) 0.0000 0.0148(6) Uani 1 2 d S T P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir1 0.00556(11) 0.00612(11) 0.00699(12) 0.000 0.00316(8) 0.000 Na1 0.0113(12) 0.0109(12) 0.0123(12) 0.0007(9) 0.0049(10) -0.0004(9) F1 0.0108(13) 0.0201(14) 0.0179(13) 0.000 0.0107(11) 0.000 F2 0.0228(16) 0.0079(13) 0.0391(19) 0.000 0.0174(15) 0.000 F3 0.0141(14) 0.045(2) 0.0096(13) 0.000 0.0042(11) 0.000 O1W 0.0149(16) 0.0117(15) 0.0159(16) 0.000 0.0070(13) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F2 Ir1 F2 180.0 . 5_556 ? F2 Ir1 F3 90.000(1) . . ? F2 Ir1 F3 90.0 5_556 . ? F2 Ir1 F3 90.0 . 5_556 ? F2 Ir1 F3 90.000(1) 5_556 5_556 ? F3 Ir1 F3 180.0 . 5_556 ? F2 Ir1 F1 90.000(1) . . ? F2 Ir1 F1 90.0 5_556 . ? F3 Ir1 F1 89.03(13) . . ? F3 Ir1 F1 90.97(13) 5_556 . ? F2 Ir1 F1 90.0 . 5_556 ? F2 Ir1 F1 90.000(1) 5_556 5_556 ? F3 Ir1 F1 90.97(13) . 5_556 ? F3 Ir1 F1 89.03(13) 5_556 5_556 ? F1 Ir1 F1 180.0 . 5_556 ? F2 Ir1 Na1 68.79(4) . 2_656 ? F2 Ir1 Na1 111.21(4) 5_556 2_656 ? F3 Ir1 Na1 62.57(10) . 2_656 ? F3 Ir1 Na1 117.43(10) 5_556 2_656 ? F1 Ir1 Na1 35.10(8) . 2_656 ? F1 Ir1 Na1 144.90(8) 5_556 2_656 ? F2 Ir1 Na1 111.21(4) . 6_455 ? F2 Ir1 Na1 68.79(4) 5_556 6_455 ? F3 Ir1 Na1 117.43(10) . 6_455 ? F3 Ir1 Na1 62.57(10) 5_556 6_455 ? F1 Ir1 Na1 144.90(8) . 6_455 ? F1 Ir1 Na1 35.10(8) 5_556 6_455 ? Na1 Ir1 Na1 180.0 2_656 6_455 ? F2 Ir1 Na1 68.79(4) . 1_455 ? F2 Ir1 Na1 111.21(4) 5_556 1_455 ? F3 Ir1 Na1 117.43(10) . 1_455 ? F3 Ir1 Na1 62.57(10) 5_556 1_455 ? F1 Ir1 Na1 144.90(8) . 1_455 ? F1 Ir1 Na1 35.10(8) 5_556 1_455 ? Na1 Ir1 Na1 137.57(9) 2_656 1_455 ? Na1 Ir1 Na1 42.43(9) 6_455 1_455 ? F2 Ir1 Na1 111.21(4) . 5_656 ? F2 Ir1 Na1 68.79(4) 5_556 5_656 ? F3 Ir1 Na1 62.57(10) . 5_656 ? F3 Ir1 Na1 117.43(10) 5_556 5_656 ? F1 Ir1 Na1 35.10(8) . 5_656 ? F1 Ir1 Na1 144.90(8) 5_556 5_656 ? Na1 Ir1 Na1 42.43(9) 2_656 5_656 ? Na1 Ir1 Na1 137.57(9) 6_455 5_656 ? Na1 Ir1 Na1 180.0 1_455 5_656 ? F3 Na1 F2 161.51(16) 1_554 7_556 ? F3 Na1 F1 91.01(13) 1_554 . ? F2 Na1 F1 96.50(12) 7_556 . ? F3 Na1 F1 101.88(14) 1_554 5_656 ? F2 Na1 F1 96.46(12) 7_556 5_656 ? F1 Na1 F1 73.45(13) . 5_656 ? F3 Na1 O1W 90.37(12) 1_554 7 ? F2 Na1 O1W 80.40(11) 7_556 7 ? F1 Na1 O1W 173.62(15) . 7 ? F1 Na1 O1W 112.34(13) 5_656 7 ? F3 Na1 O1W 77.92(13) 1_554 . ? F2 Na1 O1W 85.93(12) 7_556 . ? F1 Na1 O1W 84.84(12) . . ? F1 Na1 O1W 158.29(15) 5_656 . ? O1W Na1 O1W 89.35(10) 7 . ? F3 Na1 Na1 53.38(9) 1_554 6 ? F2 Na1 Na1 143.37(8) 7_556 6 ? F1 Na1 Na1 55.65(8) . 6 ? F1 Na1 Na1 55.67(8) 5_656 6 ? O1W Na1 Na1 129.50(9) 7 6 ? O1W Na1 Na1 111.51(10) . 6 ? F3 Na1 Na1 141.92(10) 1_554 2_656 ? F2 Na1 Na1 53.37(8) 7_556 2_656 ? F1 Na1 Na1 55.31(11) . 2_656 ? F1 Na1 Na1 55.27(11) 5_656 2_656 ? O1W Na1 Na1 125.17(12) 7 2_656 ? O1W Na1 Na1 111.96(14) . 2_656 ? Na1 Na1 Na1 90.0 6 2_656 ? F3 Na1 Na1 81.73(12) 1_554 7 ? F2 Na1 Na1 80.41(12) 7_556 7 ? F1 Na1 Na1 128.97(16) . 7 ? F1 Na1 Na1 157.50(17) 5_656 7 ? O1W Na1 Na1 45.18(7) 7 7 ? O1W Na1 Na1 44.18(8) . 7 ? Na1 Na1 Na1 134.70(9) 6 7 ? Na1 Na1 Na1 131.81(11) 2_656 7 ? F3 Na1 Ir1 96.46(12) 1_554 1_655 ? F2 Na1 Ir1 98.54(9) 7_556 1_655 ? F1 Na1 Ir1 101.52(11) . 1_655 ? F1 Na1 Ir1 28.56(7) 5_656 1_655 ? O1W Na1 Ir1 84.51(8) 7 1_655 ? O1W Na1 Ir1 171.68(11) . 1_655 ? Na1 Na1 Ir1 68.79(4) 6 1_655 ? Na1 Na1 Ir1 76.25(11) 2_656 1_655 ? Na1 Na1 Ir1 129.43(12) 7 1_655 ? F3 Na1 Na1 61.10(11) 1_554 2_655 ? F2 Na1 Na1 116.45(9) 7_556 2_655 ? F1 Na1 Na1 145.37(8) . 2_655 ? F1 Na1 Na1 91.58(12) 5_656 2_655 ? O1W Na1 Na1 39.50(9) 7 2_655 ? O1W Na1 Na1 106.72(12) . 2_655 ? Na1 Na1 Na1 90.0 6 2_655 ? Na1 Na1 Na1 138.29(19) 2_656 2_655 ? Na1 Na1 Na1 70.51(10) 7 2_655 ? Ir1 Na1 Na1 65.02(7) 1_655 2_655 ? F3 Na1 Na1 98.02(13) 1_554 5_656 ? F2 Na1 Na1 98.09(13) 7_556 5_656 ? F1 Na1 Na1 36.73(8) . 5_656 ? F1 Na1 Na1 36.71(8) 5_656 5_656 ? O1W Na1 Na1 148.97(15) 7 5_656 ? O1W Na1 Na1 121.58(14) . 5_656 ? Na1 Na1 Na1 45.27(9) 6 5_656 ? Na1 Na1 Na1 44.73(9) 2_656 5_656 ? Na1 Na1 Na1 165.62(17) 7 5_656 ? Ir1 Na1 Na1 64.94(8) 1_655 5_656 ? Na1 Na1 Na1 122.03(11) 2_655 5_656 ? Ir1 F1 Na1 135.82(12) . 6 ? Ir1 F1 Na1 135.82(12) . . ? Na1 F1 Na1 68.69(16) 6 . ? Ir1 F1 Na1 116.34(13) . 2_656 ? Na1 F1 Na1 106.55(13) 6 2_656 ? Na1 F1 Na1 69.42(14) . 2_656 ? Ir1 F1 Na1 116.34(13) . 5_656 ? Na1 F1 Na1 69.42(14) 6 5_656 ? Na1 F1 Na1 106.55(13) . 5_656 ? Na1 F1 Na1 68.66(16) 2_656 5_656 ? Ir1 F2 Na1 143.37(8) . 7_556 ? Ir1 F2 Na1 143.37(8) . 8_455 ? Na1 F2 Na1 73.27(17) 7_556 8_455 ? Ir1 F3 Na1 143.23(9) . 1_556 ? Ir1 F3 Na1 143.23(9) . 6_556 ? Na1 F3 Na1 73.24(17) 1_556 6_556 ? Na1 O1W Na1 100.99(19) 8_455 7 ? Na1 O1W Na1 117.07(12) 8_455 . ? Na1 O1W Na1 90.65(10) 7 . ? Na1 O1W Na1 90.65(10) 8_455 2 ? Na1 O1W Na1 117.07(12) 7 2 ? Na1 O1W Na1 137.0(2) . 2 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 F2 1.929(3) . ? Ir1 F2 1.929(3) 5_556 ? Ir1 F3 1.931(3) . ? Ir1 F3 1.931(3) 5_556 ? Ir1 F1 1.943(3) . ? Ir1 F1 1.943(3) 5_556 ? Ir1 Na1 3.643(3) 2_656 ? Ir1 Na1 3.643(3) 6_455 ? Ir1 Na1 3.643(3) 1_455 ? Ir1 Na1 3.643(3) 5_656 ? Na1 F3 2.210(4) 1_554 ? Na1 F2 2.230(4) 7_556 ? Na1 F1 2.336(4) . ? Na1 F1 2.337(4) 5_656 ? Na1 O1W 2.379(4) 7 ? Na1 O1W 2.421(3) . ? Na1 Na1 2.636(6) 6 ? Na1 Na1 2.661(5) 2_656 ? Na1 Na1 3.413(6) 7 ? Na1 Ir1 3.643(3) 1_655 ? Na1 Na1 3.671(5) 2_655 ? Na1 Na1 3.746(5) 5_656 ? F1 Na1 2.336(4) 6 ? F1 Na1 2.337(4) 2_656 ? F1 Na1 2.337(4) 5_656 ? F2 Na1 2.230(4) 7_556 ? F2 Na1 2.230(4) 8_455 ? F3 Na1 2.210(4) 1_556 ? F3 Na1 2.210(4) 6_556 ? O1W Na1 2.379(4) 8_455 ? O1W Na1 2.379(4) 7 ? O1W Na1 2.421(3) 2 ?