#------------------------------------------------------------------------------ #$Date: 2021-11-03 23:20:38 +0200 (Wed, 03 Nov 2021) $ #$Revision: 270261 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/91/4519121.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_4519121 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 Na3 O2' _chemical_formula_sum 'F6 H4 Ir Na3 O2' _chemical_formula_weight 411.20 _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3 :H' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 7.5963(3) _cell_length_b 7.5963(3) _cell_length_c 9.8056(4) _cell_measurement_reflns_used 1605 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30.46 _cell_measurement_theta_min 3.73 _cell_volume 490.01(3) _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 293(2) _diffrn_detector_area_resol_mean 25 _diffrn_measured_fraction_theta_full 0.990 _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 0.0267 _diffrn_reflns_av_unetI/netI 0.0174 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 1590 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.250 _diffrn_reflns_theta_max 30.457 _diffrn_reflns_theta_min 3.730 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 20.708 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Bruker SADABS' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 4.180 _exptl_crystal_description prism _exptl_crystal_F_000 552 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.060 _exptl_transmission_factor_max 0.407 _exptl_transmission_factor_min 0.345 _refine_diff_density_max 1.170 _refine_diff_density_min -0.694 _refine_diff_density_rms 0.161 _refine_ls_extinction_coef 0.0017(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.165 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 22 _refine_ls_number_reflns 333 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.165 _refine_ls_R_factor_all 0.0126 _refine_ls_R_factor_gt 0.0126 _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^)+(0.0204P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0316 _refine_ls_wR_factor_ref 0.0316 _reflns_Friedel_coverage 0.000 _reflns_number_gt 333 _reflns_number_total 333 _reflns_threshold_expression >2\s(I) _cod_data_source_file ao1c02722_si_002.cif _cod_data_source_block gub002 _cod_original_cell_volume 490.01(4) _cod_database_code 4519121 _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 0.190 _shelx_estimated_absorpt_t_max 0.370 _shelx_res_file ; D:\Job\gubanov\gub002\gub002.res created by SHELXL-2014/7 REM gub002 in R3 REM R1 = 0.0126 for 333 Fo > 4sig(Fo) and 0.0126 for all 333 data REM 22 parameters refined using 0 restraints REM Highest difference peak 1.170, deepest hole -0.694, 1-sigma level 0.161 TITL gub002 in R3 CELL 0.71073 7.5963 7.5963 9.8056 90.000 90.000 120.000 ZERR 3.0000 0.0003 0.0003 0.0004 0.000 0.000 0.000 LATT 3 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SFAC F NA IR O H UNIT 18 9 3 6 12 MERG 2 OMIT 0 180 FMAP 2 GRID PLAN 5 EQIV $1 1/3-X+Y,-X-1/3,Z-1/3 EQIV $2 2/3-X+Y,1/3-X,1/3+Z EQIV $3 1-X+Y,-X,Z EQIV $4 -X+Y,-X,Z EQIV $5 -Y,X-Y,Z EQIV $6 -Y,X-Y-1,Z EQIV $7 2/3+Y,1/3-X+Y,1/3-Z EQIV $8 -Y-1/3,X-Y-2/3,1/3+Z FREE Na1 Na1_$1 FREE Na1 Na1_$2 FREE Na1 Na1_$3 FREE Na1 Na1_$4 FREE Na1 Na1_$5 FREE Na1 Na1_$6 FREE Na1 Na1_$7 FREE Na1 Na1_$8 TEMP 20 SIZE 0.12 0.06 0.06 OMIT -2 3 1 OMIT -1 1 4 L.S. 15 ACTA 50.5 WGHT 0.020400 EXTI 0.001714 FVAR 0.11981 IR1 3 0.000000 0.000000 0.000000 10.16667 0.01005 0.01005 = 0.00962 0.00000 0.00000 0.00502 F3 1 0.061748 -0.174790 0.109019 11.00000 0.03540 0.02422 = 0.02202 0.00454 -0.00439 0.02029 NA1 2 0.166667 -0.166667 0.333333 10.50000 0.03360 0.04327 = 0.01848 0.00189 0.00203 0.03026 O2 4 0.000000 0.000000 0.384577 10.33333 0.01200 0.01200 = 0.01285 0.00000 0.00000 0.00600 HKLF 4 REM gub002 in R3 REM R1 = 0.0126 for 333 Fo > 4sig(Fo) and 0.0126 for all 333 data REM 22 parameters refined using 0 restraints END WGHT 0.0204 0.0000 REM Highest difference peak 1.170, deepest hole -0.694, 1-sigma level 0.161 Q1 1 -0.0398 0.0603 0.0366 11.00000 0.05 1.11 Q2 1 0.0000 0.0000 0.5000 10.16667 0.05 0.51 Q3 1 0.1025 -0.1009 0.0443 11.00000 0.05 0.33 Q4 1 0.0151 -0.0466 0.1637 11.00000 0.05 0.30 Q5 1 -0.1657 -0.2785 0.1543 11.00000 0.05 0.30 ; _shelx_res_checksum 40880 _shelx_hkl_file ; 1 -2 0 582.31 19.65 1 -2 0 575.08 22.26 1 1 0 586.20 19.61 1 1 0 599.25 19.78 -2 1 0 594.26 19.67 -2 1 0 619.05 19.68 -1 2 0 534.42 19.64 -1 2 0 601.86 19.67 -1 -1 0 607.58 19.67 -1 -1 0 561.22 19.60 2 -1 0 588.98 19.67 2 -1 0 574.15 19.67 3 0 0 397.18 13.19 0 -3 0 387.06 13.12 -3 3 0 389.41 14.91 3 0 0 404.53 13.19 -3 3 0 366.99 13.21 -3 0 0 387.78 13.16 0 3 0 405.71 13.14 3 -3 0 385.39 13.24 0 3 0 380.50 13.11 2 -4 0 849.77 27.98 2 -4 0 824.52 31.71 2 2 0 866.29 27.91 -4 2 0 842.62 28.02 2 2 0 819.05 27.91 -2 -2 0 829.08 27.89 -2 4 0 895.57 28.04 4 -2 0 776.43 28.02 -2 4 0 792.39 27.98 4 -5 0 278.05 9.58 1 4 0 273.51 9.42 1 4 0 297.82 9.44 -5 1 0 279.01 9.54 -4 5 0 270.91 9.60 5 -1 0 258.71 9.56 4 1 0 656.29 20.95 -5 4 0 579.28 21.04 4 1 0 571.38 20.92 4 1 0 641.95 20.94 1 -5 0 621.32 20.85 -4 -1 0 623.80 20.89 -1 5 0 619.07 20.92 -1 5 0 652.24 20.94 5 -4 0 613.13 21.05 3 -6 0 293.56 10.19 3 3 0 309.51 10.15 -6 3 0 281.32 10.29 3 -6 0 293.66 11.68 3 3 0 290.60 10.14 -6 3 0 294.37 10.30 6 -3 0 287.93 10.33 -3 -3 0 304.01 10.08 -3 6 0 320.72 10.32 -3 6 0 289.64 10.26 6 0 0 304.42 10.95 -6 6 0 319.16 11.10 6 -6 0 316.85 11.05 -6 0 0 323.47 10.90 0 6 0 315.50 10.83 5 -7 0 178.72 6.38 -7 2 0 181.05 6.40 2 5 0 176.58 6.22 7 -2 0 179.32 6.46 -5 7 0 172.77 6.46 5 2 0 211.73 7.62 2 -7 0 209.10 8.84 -7 5 0 224.24 7.84 7 -5 0 224.22 7.85 -2 7 0 217.04 7.65 1 7 0 142.01 5.13 8 -1 0 145.07 5.37 -7 8 0 139.57 5.49 4 -8 0 212.61 8.76 4 4 0 208.85 7.49 -8 4 0 215.25 7.75 -4 8 0 217.64 7.69 8 -4 0 216.00 7.80 1 -8 0 119.16 5.10 -8 7 0 106.97 4.45 7 1 0 109.68 4.23 -1 8 0 109.49 4.14 8 -7 0 107.38 4.38 3 6 0 176.12 6.29 -6 9 0 172.42 6.60 9 -3 0 180.57 6.64 3 -9 0 119.49 5.37 -9 6 0 120.83 4.75 6 3 0 113.52 4.46 -9 6 0 119.04 4.75 9 -6 0 125.78 4.81 -3 9 0 116.99 4.52 9 0 0 93.61 3.72 -9 9 0 86.67 3.93 0 9 0 85.74 3.47 2 8 0 119.58 4.47 10 -2 0 117.70 4.79 -8 10 0 120.56 4.98 5 -10 0 89.96 4.35 5 5 0 87.15 3.50 -5 10 0 89.79 3.74 10 -5 0 94.09 3.93 -10 8 0 139.10 5.67 8 2 0 141.03 5.33 -10 8 0 141.02 5.68 -2 10 0 137.10 5.25 -1 0 -1 517.46 16.75 1 -1 -1 499.87 16.79 1 -1 -1 498.20 18.95 1 -1 -1 523.01 16.77 -1 0 -1 492.74 16.75 -1 1 1 441.00 16.76 -1 1 1 526.29 16.80 1 0 1 521.16 16.76 1 0 1 478.45 16.84 -1 1 1 498.02 18.98 -1 3 -1 210.96 7.06 -1 3 -1 201.64 7.05 -2 -1 -1 213.80 7.09 3 -2 -1 203.73 7.18 -3 2 1 201.12 7.13 2 1 1 202.34 7.08 2 1 1 215.34 7.10 1 -3 1 204.03 8.11 1 -3 1 211.40 7.00 0 -2 -1 781.84 26.28 2 0 -1 765.84 26.27 2 0 -1 855.13 26.44 -2 2 -1 771.35 26.29 -2 2 -1 753.46 26.28 2 -2 1 810.86 26.28 0 2 1 754.83 26.43 -2 0 1 793.40 26.37 0 2 1 770.20 26.28 5 -3 -1 346.82 11.91 -2 5 -1 329.50 11.77 -3 -2 -1 326.26 11.74 -2 5 -1 356.29 11.80 -5 3 1 354.01 11.89 3 2 1 356.93 11.79 2 -5 1 339.97 13.47 3 2 1 358.12 11.78 2 -5 1 342.86 11.67 2 -3 -1 21.42 1.00 1 2 -1 21.27 0.81 1 2 -1 21.70 0.81 -3 1 -1 19.33 0.94 2 -3 -1 24.10 1.07 3 -1 1 19.11 0.93 -2 3 1 22.11 1.02 -2 3 1 20.28 0.96 -3 4 -1 241.64 8.79 -3 4 -1 214.02 7.73 4 -1 -1 216.28 7.74 -1 -3 -1 222.15 7.66 -3 4 -1 242.54 7.78 1 3 1 228.88 7.67 1 3 1 234.10 7.69 -4 1 1 217.18 7.70 3 -4 1 210.38 8.75 3 -4 1 215.60 7.68 -4 1 1 220.37 7.70 7 -4 -1 148.38 5.41 -3 7 -1 146.61 5.25 3 -7 1 137.45 6.07 4 3 1 143.39 5.20 -7 4 1 147.85 5.37 0 4 -1 517.14 17.62 4 -4 -1 507.83 17.84 -4 0 -1 509.10 17.74 0 4 -1 547.38 17.63 -4 4 1 541.09 20.08 -4 4 1 510.48 17.83 4 0 1 537.84 17.78 -4 3 -1 315.90 10.78 3 1 -1 306.24 10.66 3 1 -1 324.65 10.67 1 -4 -1 317.21 10.74 -1 4 1 305.32 10.70 -1 4 1 327.35 10.75 -3 -1 1 310.86 10.62 4 -3 1 305.33 10.75 6 -2 -1 169.84 6.32 -2 -4 -1 181.08 6.13 -4 6 -1 170.25 6.29 -4 6 -1 190.51 6.37 2 4 1 174.30 6.17 2 4 1 183.71 6.18 4 -6 1 174.07 6.18 -6 2 1 167.80 6.26 4 -6 1 176.12 7.16 9 -5 -1 115.18 4.55 -4 9 -1 106.43 4.34 -9 5 1 118.07 4.52 5 4 1 112.31 4.26 4 -9 1 113.08 5.12 -1 6 -1 202.68 6.77 -5 -1 -1 196.77 6.84 -1 6 -1 192.80 6.78 6 -5 -1 198.52 7.04 5 1 1 184.94 6.88 -6 5 1 184.82 7.00 1 -6 1 203.67 8.00 3 -5 -1 213.47 8.33 -5 2 -1 215.36 7.38 2 3 -1 219.95 7.19 2 3 -1 217.35 7.19 3 -5 -1 199.44 7.38 -3 5 1 198.95 7.36 5 -2 1 207.63 7.38 5 0 -1 217.70 6.93 0 -5 -1 195.06 6.82 5 0 -1 186.74 6.87 -5 5 -1 181.83 6.96 0 5 1 191.52 6.83 0 5 1 210.36 6.86 -5 0 1 199.82 6.83 5 -5 1 188.45 6.92 8 -3 -1 115.19 4.38 -5 8 -1 109.16 4.32 3 5 1 110.13 4.14 -8 3 1 116.02 4.32 -2 8 -1 144.90 5.38 8 -6 -1 155.80 5.72 6 2 1 136.14 5.45 -8 6 1 154.19 5.71 2 -8 1 156.47 6.47 1 5 -1 159.51 5.67 1 5 -1 175.04 5.69 -6 1 -1 161.78 5.86 5 -6 -1 167.29 5.99 6 -1 1 153.19 5.90 -5 6 1 166.85 6.00 4 2 -1 442.15 15.12 -6 4 -1 447.62 15.31 4 2 -1 450.86 15.12 2 -6 -1 434.59 17.34 2 -6 -1 435.95 15.18 -4 -2 1 453.27 15.04 6 -4 1 430.08 15.28 -2 6 1 484.61 15.27 -2 6 1 430.21 15.21 7 -1 -1 116.42 4.30 -6 7 -1 116.48 4.40 1 6 1 107.87 4.12 10 -4 -1 104.23 4.35 -6 10 -1 104.54 4.29 4 6 1 105.37 4.04 10 -7 -1 87.46 3.71 -3 10 -1 80.55 3.30 7 3 1 77.38 3.33 -10 7 1 80.08 3.63 -10 7 1 82.33 3.65 7 -7 -1 82.42 3.35 0 7 -1 83.69 3.01 -7 7 1 71.90 3.31 7 0 1 79.03 3.22 4 -7 -1 129.64 5.54 4 -7 -1 132.44 4.88 3 4 -1 126.72 4.66 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-2 641.26 20.52 -1 0 2 607.44 20.38 0 1 2 623.12 20.42 0 1 2 565.77 20.40 1 -1 2 602.24 20.46 -1 0 2 589.43 20.46 -2 0 -2 544.55 19.40 2 -2 -2 604.35 21.87 2 -2 -2 618.54 19.50 2 0 2 569.10 19.40 0 -2 2 530.93 21.96 -2 2 2 595.88 19.44 3 -1 -2 748.68 25.47 -2 3 -2 717.07 25.42 -2 3 -2 777.19 25.43 -1 -2 -2 771.52 25.46 3 -1 -2 757.49 25.51 -2 3 -2 753.67 28.82 1 2 2 832.85 25.49 2 -3 2 736.32 28.83 -3 1 2 749.25 25.45 2 -3 2 777.30 25.39 1 2 2 717.89 25.44 -1 4 -2 319.93 11.06 -1 4 -2 330.89 11.07 -3 -1 -2 336.89 11.18 4 -3 -2 317.47 11.30 -4 3 2 331.11 12.56 3 1 2 332.36 11.19 -4 3 2 335.49 11.25 1 -4 2 316.01 12.73 1 -3 -2 268.42 9.18 2 1 -2 260.64 9.04 2 1 -2 278.05 9.04 -3 2 -2 269.18 9.16 3 -2 2 261.71 9.12 -2 -1 2 267.48 8.99 -1 3 2 277.75 9.18 -1 3 2 257.74 9.13 -3 5 -2 211.35 7.60 -2 -3 -2 220.81 7.58 5 -2 -2 221.44 7.71 -3 5 -2 226.82 7.63 2 3 2 229.76 7.61 2 3 2 223.98 7.60 -5 2 2 212.89 7.63 3 -5 2 204.03 8.68 3 -5 2 221.39 7.50 -2 6 -2 387.03 13.94 -2 6 -2 424.42 13.97 -4 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4.95 -2 7 -6 123.02 4.34 2 -7 6 121.66 5.50 -7 5 6 125.05 4.77 5 2 6 124.98 4.80 4 -5 -6 148.80 5.78 -5 1 -6 144.71 5.42 4 -5 -6 143.93 5.54 -1 -4 6 146.19 6.06 5 -1 6 150.46 5.39 -4 5 6 146.08 5.43 1 -5 -6 102.79 3.93 -5 4 -6 101.69 3.85 4 1 -6 100.56 3.68 5 -4 6 101.37 3.74 -1 5 6 96.24 3.86 -5 7 -6 154.63 5.71 7 -2 -6 158.43 5.84 2 5 6 155.97 5.83 9 -6 -6 61.79 3.03 -3 9 -6 62.93 2.39 6 3 6 61.46 2.89 6 -6 -6 219.38 8.09 -6 0 -6 219.57 7.94 0 -6 6 207.35 8.96 -6 6 6 227.38 7.96 6 0 6 219.54 7.93 -6 3 -6 108.49 4.21 3 -6 -6 108.06 4.31 3 3 -6 106.91 3.78 3 3 -6 107.74 3.84 3 -6 -6 113.51 4.56 -3 -3 6 110.72 4.62 6 -3 6 108.14 4.14 -3 6 6 106.66 4.21 -6 6 -6 194.37 7.08 6 0 -6 195.41 6.95 0 6 6 194.49 7.11 9 -3 -6 61.24 2.77 -6 9 -6 57.35 2.58 3 6 6 59.93 2.74 8 -7 -6 117.19 4.73 1 -8 6 107.43 5.21 -8 7 6 110.35 4.57 7 1 6 117.96 4.63 5 -7 -6 95.74 4.05 -7 2 -6 99.68 3.96 -2 -5 6 95.29 4.39 7 -2 6 98.00 3.93 -5 7 6 100.92 3.98 -7 5 -6 130.01 5.00 5 2 -6 130.15 4.61 -2 7 6 127.94 4.99 -7 8 -6 58.94 2.61 8 -1 -6 56.08 2.47 1 7 6 52.54 2.56 7 -8 -6 100.10 4.18 -7 8 6 89.36 3.87 -1 -7 6 86.45 4.32 8 -1 6 88.26 3.84 4 -8 -6 197.62 7.99 4 4 -6 205.23 6.70 -8 4 -6 192.98 7.30 -4 8 6 195.56 7.30 8 -4 6 182.44 7.21 -8 7 -6 65.22 2.96 7 1 -6 64.45 2.59 -1 8 6 63.14 2.93 -9 3 -6 63.64 3.07 9 -3 6 68.70 3.13 -6 9 6 65.59 3.09 -3 -6 6 69.22 3.45 6 3 -6 85.47 3.18 -9 6 -6 88.96 3.80 3 -9 -6 83.23 4.06 -3 9 6 83.64 3.70 -1 0 -7 232.03 8.40 1 -1 -7 236.57 8.42 0 1 -7 263.31 8.36 0 1 -7 234.80 8.33 -1 1 7 234.76 8.35 1 0 7 244.10 8.36 0 -1 7 244.47 8.27 -1 3 -7 148.38 5.17 -1 3 -7 158.16 5.18 -2 -1 -7 137.76 5.35 3 -2 -7 139.26 5.38 2 1 7 146.77 5.32 -3 2 7 153.09 5.31 2 0 -7 308.25 10.77 0 -2 -7 301.19 10.85 -2 2 -7 302.25 10.74 2 0 -7 329.40 10.79 -2 2 -7 330.20 10.77 -2 0 7 311.83 10.67 0 2 7 309.61 10.80 2 -2 7 309.81 10.68 5 -3 -7 159.44 5.79 -3 -2 -7 158.02 5.69 -2 5 -7 151.95 5.39 -5 3 7 153.04 5.60 3 2 7 150.15 5.64 2 -3 -7 323.31 11.45 1 2 -7 330.36 11.18 1 2 -7 333.21 11.18 -3 1 -7 332.91 11.39 -2 3 7 334.47 11.38 3 -1 7 317.21 11.31 -3 4 -7 105.10 3.81 -1 -3 -7 104.49 3.98 4 -1 -7 103.14 3.94 1 3 7 102.29 3.93 -3 7 -7 90.59 3.35 7 -4 -7 98.10 3.85 4 3 7 85.85 3.66 4 -4 -7 290.16 10.80 0 4 -7 312.20 10.33 -4 0 -7 301.72 10.71 0 4 -7 306.33 10.33 0 -4 7 311.87 12.00 4 0 7 304.79 10.66 -4 4 7 307.19 10.69 3 1 -7 158.72 5.67 -4 3 -7 162.22 5.78 1 -4 -7 158.02 5.89 4 -3 7 160.07 5.69 -1 4 7 158.76 5.83 -3 -1 7 160.25 6.20 -2 -4 -7 288.52 10.04 6 -2 -7 284.70 10.04 -4 6 -7 277.60 9.81 2 4 7 279.86 10.01 -4 9 -7 53.45 2.18 9 -5 -7 49.84 2.69 5 4 7 59.14 2.69 6 -5 -7 127.20 5.18 -1 6 -7 135.25 4.56 -5 -1 -7 127.07 5.06 5 1 7 132.80 5.06 -6 5 7 136.53 5.06 1 -6 7 133.72 5.74 -5 2 -7 126.87 4.78 3 -5 -7 124.75 4.89 2 3 -7 123.04 4.41 3 -5 -7 129.85 5.07 2 3 -7 127.37 4.40 -2 -3 7 122.74 5.18 5 -2 7 131.42 4.71 -3 5 7 126.39 4.79 -5 5 -7 165.28 6.07 5 0 -7 167.44 6.03 0 -5 -7 167.78 6.21 0 5 7 167.72 6.16 -5 8 -7 66.46 2.72 8 -3 -7 64.98 2.98 3 5 7 69.21 2.99 -2 8 -7 121.74 4.16 8 -6 -7 115.48 4.91 6 2 7 118.08 4.82 5 -6 -7 77.09 3.32 -6 1 -7 72.97 3.17 -1 -5 7 73.26 3.47 -5 6 7 76.41 3.17 6 -1 7 76.45 3.13 4 2 -7 208.71 7.37 2 -6 -7 216.57 7.82 -6 4 -7 214.07 7.71 -2 6 7 207.18 7.74 -4 -2 7 217.31 8.44 -6 7 -7 84.85 3.52 7 -1 -7 89.67 3.56 1 6 7 91.01 3.67 7 -7 -7 132.30 5.25 -7 7 7 130.01 5.10 0 -7 7 125.18 5.71 7 0 7 125.31 5.07 -7 3 -7 91.02 4.00 4 -7 -7 107.35 4.19 4 -7 -7 103.49 4.21 7 -3 7 89.83 3.90 -3 -4 7 101.34 4.39 -4 7 7 104.33 4.09 6 1 -7 65.16 2.62 -7 6 -7 70.03 2.96 -1 7 7 64.00 2.94 -8 2 -7 114.64 4.78 -6 8 7 121.73 4.80 -2 -6 7 115.86 5.31 8 -2 7 122.33 4.80 -8 5 -7 111.69 4.51 3 -8 -7 111.24 4.87 5 3 -7 107.40 3.93 -3 8 7 112.70 4.53 -8 8 -7 74.95 3.30 8 0 -7 73.94 3.05 0 8 7 73.71 3.34 -9 4 -7 84.01 3.75 -5 9 7 83.56 3.71 -1 1 -8 331.30 11.99 -1 1 -8 296.40 10.70 1 0 -8 300.89 10.70 0 -1 -8 315.39 10.79 1 -1 8 312.33 10.62 -1 0 8 301.03 10.61 0 1 8 311.76 10.70 -2 0 -8 451.97 15.58 2 -2 -8 429.29 15.60 0 2 -8 477.10 15.48 0 2 -8 443.69 15.39 -2 2 8 458.26 15.50 2 0 8 458.52 15.51 3 -1 -8 101.20 3.93 -2 3 -8 98.03 3.79 -1 -2 -8 104.91 3.99 1 2 8 107.97 3.94 -3 1 8 107.76 3.88 -1 4 -8 213.19 7.34 4 -3 -8 207.24 7.71 -3 -1 -8 217.29 7.67 -4 3 8 222.03 7.57 3 1 8 201.00 7.55 -3 2 -8 192.45 7.05 2 1 -8 199.86 6.96 1 -3 -8 194.28 7.16 3 -2 8 204.72 6.98 -1 3 8 200.19 7.10 -2 -3 -8 187.89 6.62 5 -2 -8 174.24 6.58 -3 5 -8 175.16 6.32 2 3 8 180.12 6.55 -2 6 -8 253.30 8.77 -4 -2 -8 241.23 9.15 6 -4 -8 259.21 9.31 4 2 8 269.34 9.20 3 -4 -8 194.07 7.43 1 3 -8 189.04 6.68 -4 1 -8 193.74 7.02 3 -4 -8 190.85 7.11 4 -1 8 193.41 6.94 -3 4 8 200.89 7.02 4 0 -8 302.54 10.64 0 -4 -8 309.98 10.81 -4 4 -8 310.11 10.65 0 4 8 299.05 10.74 7 -3 -8 108.81 4.38 -4 7 -8 107.12 4.03 3 4 8 110.49 4.36 8 -5 -8 65.86 3.04 -3 8 -8 60.19 2.38 5 3 8 63.84 2.92 0 5 -8 155.82 5.37 -5 0 -8 158.42 5.92 5 -5 -8 165.20 6.07 5 0 8 153.30 5.84 -5 5 8 153.41 5.84 2 -5 -8 206.20 7.68 -5 3 -8 212.36 7.58 3 2 -8 205.69 7.30 -2 5 8 206.74 7.61 -3 -2 8 214.83 8.19 6 -1 -8 134.88 4.98 -5 6 -8 127.53 4.87 1 5 8 130.43 5.05 7 -6 -8 115.68 4.90 6 1 8 121.92 4.81 4 -6 -8 142.18 5.76 -6 2 -8 144.77 5.65 2 4 -8 147.71 5.09 -2 -4 8 151.49 6.15 -4 6 8 156.52 5.68 6 -2 8 147.91 5.57 -6 5 -8 157.16 5.66 5 1 -8 143.29 5.40 1 -6 -8 154.04 5.79 -1 6 8 145.92 5.70 -6 8 -8 126.29 4.74 8 -2 -8 120.94 4.84 2 6 8 122.79 4.95 6 -7 -8 107.68 4.50 -7 1 -8 109.17 4.39 -6 7 8 97.89 4.25 -1 -6 8 101.15 4.75 7 -1 8 112.17 4.35 4 3 -8 127.50 4.56 -7 4 -8 134.43 5.13 -3 7 8 129.35 5.13 -7 7 -8 66.29 2.89 7 0 -8 65.69 2.71 0 7 8 61.18 2.96 -8 3 -8 97.22 4.22 -5 8 8 102.33 4.24 -8 6 -8 104.93 4.29 6 2 -8 97.43 3.77 -2 8 8 107.48 4.34 0 0 -9 414.35 15.31 0 0 -9 469.45 17.05 0 0 9 453.32 15.25 -1 2 -9 105.57 3.86 2 -1 -9 96.94 3.95 -1 -1 -9 103.33 4.00 1 1 9 109.17 3.94 1 1 -9 116.45 4.31 1 -2 -9 116.29 4.47 -2 1 -9 119.26 4.42 -1 2 9 115.25 4.38 2 -1 9 120.11 4.32 -2 4 -9 186.23 6.60 4 -2 -9 188.99 6.89 -2 -2 -9 186.70 6.87 2 2 9 187.07 6.81 0 3 -9 97.72 3.61 -3 0 -9 95.20 3.88 3 -3 -9 104.66 4.00 3 0 9 98.51 3.81 -3 3 9 100.57 3.83 3 0 -9 92.69 3.56 -3 3 -9 89.82 3.53 0 -3 -9 93.63 3.72 0 3 9 93.07 3.63 -3 6 -9 85.65 3.28 6 -3 -9 85.18 3.66 -3 -3 -9 84.91 3.63 3 3 9 93.33 3.65 -1 5 -9 151.72 5.32 -4 -1 -9 143.93 5.74 5 -4 -9 152.05 5.86 4 1 9 158.74 5.72 -4 2 -9 188.54 6.83 2 2 -9 189.49 6.60 2 -4 -9 193.67 6.98 -2 4 9 177.79 6.81 -1 -4 -9 92.66 3.80 -4 5 -9 86.81 3.54 5 -1 -9 90.33 3.67 1 4 9 101.01 3.79 8 -4 -9 71.53 3.30 -4 8 -9 72.48 2.82 4 4 9 70.47 3.25 7 -5 -9 76.88 3.59 -2 7 -9 82.95 2.97 5 2 9 80.00 3.50 4 -5 -9 78.34 3.39 -5 1 -9 76.42 3.25 1 4 -9 74.72 2.77 -4 5 9 72.39 3.17 5 -1 9 80.09 3.18 1 -5 -9 157.01 5.82 -5 4 -9 142.53 5.61 4 1 -9 150.90 5.48 -1 5 9 153.45 5.73 7 -2 -9 59.51 2.80 -5 7 -9 62.36 2.63 2 5 9 66.94 2.93 -6 0 -9 114.20 4.74 6 -6 -9 116.28 4.83 6 0 9 117.98 4.68 3 3 -9 93.11 3.38 3 -6 -9 88.74 3.95 -6 3 -9 91.86 3.84 -3 6 9 97.05 3.89 6 0 -9 93.81 3.85 -6 6 -9 102.49 4.00 0 6 9 102.47 4.15 5 -7 -9 66.53 3.28 -7 2 -9 71.36 3.22 -5 7 9 70.58 3.16 5 2 -9 72.31 2.78 -7 5 -9 69.44 3.16 -2 7 9 73.18 3.28 -8 4 -9 88.58 3.83 4 4 -9 85.06 3.00 -4 8 9 84.55 3.79 -1 0 -10 194.76 6.93 0 1 -10 196.73 6.85 1 -1 -10 181.19 6.91 3 -2 -10 127.21 4.98 -2 -1 -10 132.60 4.98 -1 3 -10 134.39 4.75 2 1 10 124.65 4.87 0 -2 -10 248.91 8.84 2 0 -10 246.94 8.72 -2 2 -10 241.86 8.69 0 2 10 245.32 8.72 5 -3 -10 151.05 5.98 -2 5 -10 157.51 5.63 -3 -2 -10 161.66 6.00 3 2 10 155.77 5.91 1 2 -10 81.51 3.14 2 -3 -10 88.64 3.49 -3 1 -10 79.71 3.34 -2 3 10 80.77 3.29 -3 4 -10 122.86 4.59 4 -1 -10 123.22 4.75 -1 -3 -10 122.20 4.83 1 3 10 124.31 4.76 7 -4 -10 75.75 3.49 -3 7 -10 76.83 3.00 4 3 10 81.43 3.48 0 4 -10 190.31 6.85 4 -4 -10 195.97 7.39 -4 0 -10 202.32 7.32 4 0 10 198.66 7.19 -4 3 -10 150.02 5.63 3 1 -10 145.43 5.50 1 -4 -10 154.08 5.83 -1 4 10 154.37 5.71 -4 6 -10 98.21 3.81 -2 -4 -10 98.69 4.14 6 -2 -10 96.95 4.03 2 4 10 102.32 4.11 6 -5 -10 101.00 4.33 -1 6 -10 103.32 3.62 -5 -1 -10 97.56 4.20 5 1 10 100.50 4.17 2 3 -10 117.12 4.30 3 -5 -10 119.94 4.84 -5 2 -10 118.40 4.69 -3 5 10 119.08 4.68 0 -5 -10 114.47 4.56 5 0 -10 108.08 4.25 -5 5 -10 109.91 4.29 0 5 10 107.87 4.45 -6 1 -10 101.06 4.06 5 -6 -10 91.78 4.08 1 5 -10 90.80 3.27 2 -6 -10 172.10 6.62 4 2 -10 168.17 6.09 -6 4 -10 168.45 6.44 -2 6 10 173.06 6.53 7 -1 -10 68.59 2.97 -6 7 -10 66.93 2.94 1 6 10 68.85 3.19 -7 3 -10 96.22 3.88 3 4 -10 82.35 3.03 4 -7 -10 84.56 3.87 -4 7 10 85.35 3.75 6 1 -10 65.16 2.69 -7 6 -10 64.90 2.99 -1 7 10 64.83 3.14 0 -1 -11 139.71 5.23 -1 1 -11 135.87 5.13 1 0 -11 135.39 5.13 2 -2 -11 153.97 5.72 -2 0 -11 149.81 5.66 0 2 -11 146.03 5.46 -2 3 -11 146.53 5.39 3 -1 -11 149.73 5.55 -1 -2 -11 142.01 5.59 -1 4 -11 107.06 3.93 -3 -1 -11 108.75 4.30 4 -3 -11 97.77 4.28 2 1 -11 94.36 3.69 1 -3 -11 97.70 3.96 -3 2 -11 93.32 3.79 5 -2 -11 80.81 3.51 -2 -3 -11 84.85 3.61 -3 5 -11 79.80 3.27 2 3 11 85.97 3.53 -4 -2 -11 111.77 4.68 -2 6 -11 111.75 4.17 6 -4 -11 114.79 4.73 4 2 11 115.78 4.63 -4 1 -11 77.05 3.25 1 3 -11 71.97 2.87 3 -4 -11 73.76 3.34 -4 4 -11 152.46 5.84 0 -4 -11 165.94 6.14 4 0 -11 150.52 5.82 0 4 11 160.28 6.01 -5 0 -11 98.36 4.15 0 5 -11 95.76 3.54 5 -5 -11 98.14 4.25 3 2 -11 101.64 3.88 -5 3 -11 103.62 4.19 2 -5 -11 101.46 4.35 -2 5 11 102.58 4.31 -5 6 -11 46.07 2.23 6 -1 -11 47.23 2.31 1 5 11 50.06 2.49 -6 2 -11 135.97 5.38 2 4 -11 131.21 4.73 4 -6 -11 132.96 5.51 -6 5 -11 80.37 3.37 5 1 -11 74.98 3.09 -1 6 11 73.38 3.46 0 0 -12 123.94 4.80 -1 2 -12 98.08 3.85 -1 -1 -12 99.36 4.02 2 -1 -12 96.12 3.97 1 -2 -12 68.49 3.02 -2 1 -12 67.00 2.91 1 1 -12 65.56 2.81 -2 -2 -12 137.78 5.46 4 -2 -12 138.46 5.43 -2 4 -12 137.43 5.15 0 3 -12 65.57 2.69 -3 0 -12 67.90 3.01 3 -3 -12 63.64 3.05 -3 3 -12 104.26 4.16 3 0 -12 99.33 4.14 0 -3 -12 113.66 4.42 -1 5 -12 58.97 2.41 5 -4 -12 59.37 2.95 -4 -1 -12 60.04 2.91 2 -4 -12 104.84 4.39 -4 2 -12 103.53 4.21 2 2 -12 99.48 3.92 -4 5 -12 54.52 2.47 5 -1 -12 51.83 2.54 -1 -4 -12 55.19 2.76 -5 1 -12 85.62 3.63 1 4 -12 75.09 3.03 4 -5 -12 81.64 3.73 -5 4 -12 52.15 2.52 4 1 -12 50.06 2.34 1 -5 -12 58.89 2.85 -1 0 -13 76.71 3.32 0 1 -13 77.72 3.26 1 -1 -13 76.27 3.35 -2 -1 -13 96.32 4.12 -1 3 -13 95.67 3.85 3 -2 -13 101.64 4.16 -2 2 -13 154.98 5.77 2 0 -13 149.10 5.78 0 -2 -13 150.51 5.92 2 -3 -13 90.31 4.01 1 2 -13 95.26 3.70 -3 1 -13 89.07 3.86 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 72724 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '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' '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' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-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' '-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' 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 0.0000 0.00991(12) Uani 1 6 d S T P . . F3 F 0.0617(4) -0.1748(3) 0.1090(2) 0.0248(4) Uani 1 1 d . . . . . Na1 Na 0.1667 -0.1667 0.3333 0.0269(4) Uani 1 2 d S . P . . O2 O 0.0000 0.0000 0.3846(3) 0.0123(6) Uani 1 3 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 0.01005(12) 0.01005(12) 0.00962(14) 0.000 0.000 0.00502(6) F3 0.0354(11) 0.0242(9) 0.0220(9) 0.0045(7) -0.0044(8) 0.0203(9) Na1 0.0336(11) 0.0433(12) 0.0185(9) 0.0019(7) 0.0020(7) 0.0303(10) O2 0.0120(8) 0.0120(8) 0.0128(14) 0.000 0.000 0.0060(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' 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' 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 F3 Ir1 F3 87.55(9) . 11 ? F3 Ir1 F3 92.45(9) . 2 ? F3 Ir1 F3 180.00(14) 11 2 ? F3 Ir1 F3 180.0 . 10 ? F3 Ir1 F3 92.45(9) 11 10 ? F3 Ir1 F3 87.55(9) 2 10 ? F3 Ir1 F3 87.55(9) . 12 ? F3 Ir1 F3 92.45(9) 11 12 ? F3 Ir1 F3 87.55(9) 2 12 ? F3 Ir1 F3 92.45(9) 10 12 ? F3 Ir1 F3 92.45(9) . 3 ? F3 Ir1 F3 87.55(9) 11 3 ? F3 Ir1 F3 92.45(9) 2 3 ? F3 Ir1 F3 87.55(9) 10 3 ? F3 Ir1 F3 180.00(12) 12 3 ? Ir1 F3 Na1 134.43(11) . . ? Ir1 F3 Na1 116.71(9) . 9_544 ? Na1 F3 Na1 108.73(7) . 9_544 ? O2 Na1 O2 180.0 16_545 . ? O2 Na1 F3 93.18(10) 16_545 . ? O2 Na1 F3 86.82(10) . . ? O2 Na1 F3 86.82(10) 16_545 16_545 ? O2 Na1 F3 93.18(10) . 16_545 ? F3 Na1 F3 180.0 . 16_545 ? O2 Na1 F3 75.36(6) 16_545 14 ? O2 Na1 F3 104.64(6) . 14 ? F3 Na1 F3 78.84(4) . 14 ? F3 Na1 F3 101.16(4) 16_545 14 ? O2 Na1 F3 104.64(6) 16_545 5_445 ? O2 Na1 F3 75.36(6) . 5_445 ? F3 Na1 F3 101.16(4) . 5_445 ? F3 Na1 F3 78.84(4) 16_545 5_445 ? F3 Na1 F3 180.0 14 5_445 ? Na1 O2 Na1 115.16(6) 3 2 ? Na1 O2 Na1 115.16(6) 3 . ? Na1 O2 Na1 115.16(6) 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 F3 1.9361(19) . ? Ir1 F3 1.9361(19) 11 ? Ir1 F3 1.9361(19) 2 ? Ir1 F3 1.9361(19) 10 ? Ir1 F3 1.9361(19) 12 ? Ir1 F3 1.9361(19) 3 ? F3 Na1 2.330(2) . ? F3 Na1 2.511(2) 9_544 ? Na1 O2 2.2497(8) 16_545 ? Na1 O2 2.2497(8) . ? Na1 F3 2.330(2) 16_545 ? Na1 F3 2.511(2) 14 ? Na1 F3 2.511(2) 5_445 ? O2 Na1 2.2497(8) 3 ? O2 Na1 2.2497(8) 2 ?