#------------------------------------------------------------------------------ #$Date: 2024-05-21 01:38:30 +0300 (Tue, 21 May 2024) $ #$Revision: 291962 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248665.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_7248665 loop_ _publ_author_name 'Ward, Jas S.' _publ_section_title ; The Atypical Solubility of Silver(I) Pentafluorobenzoate and its Use as a Catch-and-Release Agent ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE00441H _journal_year 2024 _chemical_formula_moiety 'C14 H5 Ag2 F5 O4' _chemical_formula_sum 'C14 H5 Ag2 F5 O4' _chemical_formula_weight 547.92 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-10-25 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2023-11-24 deposited with the CCDC. 2024-05-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.837(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.9141(3) _cell_length_b 5.5610(2) _cell_length_c 37.1068(11) _cell_measurement_reflns_used 5182 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 74.7990 _cell_measurement_theta_min 2.3800 _cell_volume 1423.53(9) _computing_cell_refinement 'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)' _computing_data_reduction 'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 120.0 _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type 'HyPix-Arc 100' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -107.00 -15.00 0.50 0.80 -- -51.51 129.00 38.00 184 2 \w -122.00 -62.00 0.50 0.80 -- -51.51-142.00 153.00 120 3 \w -123.00 -71.00 0.50 0.80 -- -51.51-129.00 -34.00 104 4 \w 22.00 107.00 0.50 0.80 -- 51.89-129.00 -34.00 170 5 \w -159.00 -71.00 0.50 3.20 -- -87.61-129.00 -34.00 176 6 \w -115.00 -19.00 0.50 3.20 -- -87.61 129.00 38.00 192 7 \w -110.00 -76.00 0.50 3.20 -- -87.61-142.00 153.00 68 8 \w -123.00 -67.00 0.50 3.20 -- -87.61 142.00-149.00 112 9 \w 54.00 79.00 0.50 3.20 -- 102.08-142.00 153.00 50 10 \w 103.00 161.00 0.50 3.20 -- 102.08 142.00-149.00 116 11 \w 45.00 78.00 0.50 3.20 -- 102.08-129.00 -34.00 66 12 \w -3.00 22.00 0.50 0.80 -- -51.51 19.00 -30.00 50 13 \w -2.00 23.00 0.50 0.80 -- -51.51 19.00-120.00 50 14 \w -141.00 -52.00 0.50 0.80 -- -70.00 -68.00 -20.31 178 15 \w -54.00 -20.00 0.50 3.20 -- -87.61 57.00-180.00 68 16 \w -54.00 -29.00 0.50 3.20 -- -87.61 57.00 30.00 50 17 \w -156.00-127.00 0.50 3.20 -- -95.50 -90.00 70.97 58 18 \w 88.00 169.00 0.50 3.20 -- 102.08 38.00 -90.00 162 19 \w 37.00 102.00 0.50 3.20 -- 102.08 -99.00 -30.00 130 20 \w 25.00 52.00 0.50 3.20 -- 102.08 -38.00-180.00 54 21 \w 133.00 175.00 0.50 3.20 -- 102.08 38.00 30.00 84 22 \w 80.00 106.00 0.50 3.20 -- 102.08 -99.00 60.00 52 23 \w 90.00 125.00 0.50 3.20 -- 102.08 38.00 30.00 70 24 \w 76.00 104.00 0.50 3.20 -- 102.08 -99.00 150.00 56 25 \w 41.00 77.00 0.50 3.20 -- 102.08 -77.00 -30.00 72 26 \w 89.00 127.00 0.50 3.20 -- 102.08 -77.00 -30.00 76 27 \w 38.00 65.00 0.50 3.20 -- 102.08 -99.00 150.00 54 28 \w 42.00 106.00 0.50 3.20 -- 102.08 -99.00 -90.00 128 29 \w 56.00 104.00 0.50 3.20 -- 102.08 -99.00 30.00 96 30 \w 25.00 50.00 0.50 3.20 -- 102.08 -38.00 90.00 50 31 \w 25.00 52.00 0.50 3.20 -- 102.08 -38.00 120.00 54 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, HyPix-Arc 100' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0002271000 _diffrn_orient_matrix_UB_12 -0.2764383000 _diffrn_orient_matrix_UB_13 -0.0024460000 _diffrn_orient_matrix_UB_21 -0.1756599000 _diffrn_orient_matrix_UB_22 -0.0101727000 _diffrn_orient_matrix_UB_23 0.0233867000 _diffrn_orient_matrix_UB_31 -0.1379276000 _diffrn_orient_matrix_UB_32 0.0127695000 _diffrn_orient_matrix_UB_33 -0.0343458000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0506 _diffrn_reflns_av_unetI/netI 0.0410 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_number 14758 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.501 _diffrn_reflns_theta_min 2.387 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'PhotonJet R (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 22.864 _exptl_absorpt_correction_T_max 0.838 _exptl_absorpt_correction_T_min 0.240 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.557 _exptl_crystal_description needle _exptl_crystal_F_000 1040 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: dibenzyl ether/pentane' _exptl_crystal_size_max 0.168 _exptl_crystal_size_mid 0.013 _exptl_crystal_size_min 0.009 _refine_diff_density_max 1.256 _refine_diff_density_min -1.143 _refine_diff_density_rms 0.158 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 226 _refine_ls_number_reflns 2894 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.040 _refine_ls_R_factor_all 0.0600 _refine_ls_R_factor_gt 0.0470 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+5.7349P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1143 _refine_ls_wR_factor_ref 0.1201 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2336 _reflns_number_total 2894 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00441h2.cif _cod_data_source_block 1_AgBenzoate _cod_database_code 7248665 _shelxl_version_number 2014/6 _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_max 0.821 _shelx_estimated_absorpt_t_min 0.114 _diffrn_oxdiff_digest_frames ; 017e572b6600bb1bf48c2dab0faa973b24029508db6 ; _diffrn_oxdiff_digest_hkl ; 014f5c7372f520ff27ae6e85869923af08707f ; _reflns_odcompleteness_completeness 99.63 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 74.33 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C35(H35), C36(H36), C37(H37), C38(H38), C39(H39) ; _shelx_res_file ; TITL ohd492_2_numabs_ana2_a.res in P2(1)/n REM Old TITL OHD492_2_numabs_ana2 in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.176, Rweak 0.013, Alpha 0.040, Orientation as input REM Formula found by SHELXT: C14 O2 F7 Ag2 CELL 1.54184 6.9141 5.561 37.1068 90 93.837 90 ZERR 4 0.0003 0.0002 0.0011 0 0.003 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Ag F O UNIT 56 20 8 20 16 L.S. 4 0 0 PLAN 20 SIZE 0.009 0.013 0.168 TEMP -153.15 BOND $H list 4 fmap 2 53 ACTA SHEL 50 0.8 REM REM REM WGHT 0.060400 5.734900 FVAR 0.29572 AG1 3 0.617206 0.481460 0.542267 11.00000 0.05836 0.02813 = 0.03426 0.00215 0.00401 -0.00504 AG2 3 0.704008 0.900794 0.583152 11.00000 0.08662 0.02579 = 0.03789 0.00097 0.00682 -0.00307 F20 4 0.935116 0.107544 0.652279 11.00000 0.06911 0.07164 = 0.04913 0.00922 0.01827 0.01196 F21 4 0.889728 -0.185980 0.708783 11.00000 0.10214 0.05881 = 0.06050 0.01843 0.01037 0.02636 F22 4 0.567075 -0.154666 0.746093 11.00000 0.11011 0.07805 = 0.05800 0.02761 0.02366 -0.00067 F23 4 0.292102 0.180142 0.727927 11.00000 0.09170 0.11857 = 0.07796 0.03049 0.04093 0.00718 F24 4 0.338209 0.480207 0.671986 11.00000 0.08275 0.08661 = 0.06568 0.02157 0.02742 0.02836 O11 5 0.659052 0.332330 0.598009 11.00000 0.08037 0.02802 = 0.03160 -0.00073 0.00743 -0.00646 O13 5 0.657897 0.672783 0.630017 11.00000 0.07835 0.03019 = 0.03864 0.00158 0.01159 -0.00328 O31 5 0.647921 0.739042 0.497711 11.00000 0.04109 0.02812 = 0.03756 -0.00023 0.00459 -0.00640 O33 5 0.754617 1.058845 0.529987 11.00000 0.04684 0.02846 = 0.03941 0.00037 0.00242 0.00218 C12 1 0.654100 0.450420 0.626674 11.00000 0.05520 0.02816 = 0.03738 0.00044 0.00795 -0.00665 C14 1 0.635953 0.301725 0.660573 11.00000 0.06660 0.03099 = 0.03180 -0.00182 0.00804 -0.00803 C15 1 0.773119 0.132187 0.670764 11.00000 0.07148 0.04176 = 0.03591 0.00061 0.01113 0.00641 C16 1 0.753131 -0.024388 0.699755 11.00000 0.08040 0.03910 = 0.04452 0.00760 0.00460 0.00411 C17 1 0.589406 -0.007451 0.718489 11.00000 0.09255 0.04710 = 0.04358 0.01367 0.01272 -0.00474 C18 1 0.451537 0.166040 0.709405 11.00000 0.06647 0.06792 = 0.05165 0.00985 0.01925 0.00138 C19 1 0.476527 0.314683 0.680761 11.00000 0.06551 0.05078 = 0.04758 0.00577 0.00998 0.00756 C32 1 0.716655 0.947677 0.500540 11.00000 0.03799 0.03211 = 0.03633 0.00465 0.00458 0.00402 C34 1 0.767051 1.071412 0.466513 11.00000 0.03718 0.02883 = 0.04123 0.00460 0.00630 -0.00403 C35 1 0.723211 0.969508 0.432850 11.00000 0.04754 0.03650 = 0.04150 0.00157 0.00598 0.00149 AFIX 43 H35 2 0.657567 0.819447 0.431156 11.00000 -1.20000 AFIX 0 C36 1 0.773960 1.083832 0.401589 11.00000 0.05088 0.06041 = 0.04404 0.00318 0.00769 -0.00264 AFIX 43 H36 2 0.743265 1.012129 0.378680 11.00000 -1.20000 AFIX 0 C37 1 0.869393 1.302553 0.403907 11.00000 0.04724 0.05717 = 0.05166 0.02006 0.01286 0.00603 AFIX 43 H37 2 0.905119 1.379768 0.382502 11.00000 -1.20000 AFIX 0 C38 1 0.913348 1.410022 0.437107 11.00000 0.04117 0.03182 = 0.06355 0.00989 0.01151 -0.00397 AFIX 43 H38 2 0.978368 1.560527 0.438684 11.00000 -1.20000 AFIX 0 C39 1 0.860245 1.292870 0.468214 11.00000 0.04097 0.03209 = 0.04912 0.00097 0.01093 -0.00107 AFIX 43 H39 2 0.888482 1.366266 0.491081 11.00000 -1.20000 AFIX 0 HKLF 4 REM ohd492_2_numabs_ana2_a.res in P2(1)/n REM R1 = 0.0470 for 2336 Fo > 4sig(Fo) and 0.0600 for all 2894 data REM 226 parameters refined using 0 restraints END WGHT 0.0604 5.7348 REM Highest difference peak 1.256, deepest hole -1.143, 1-sigma level 0.158 Q1 1 0.5542 0.9085 0.5802 11.00000 0.05 1.26 Q2 1 0.7778 0.4749 0.5414 11.00000 0.05 0.88 Q3 1 0.4628 0.4847 0.5383 11.00000 0.05 0.85 Q4 1 0.8689 0.9004 0.5811 11.00000 0.05 0.77 Q5 1 0.6112 0.2406 0.5394 11.00000 0.05 0.70 Q6 1 0.8254 1.0046 0.5555 11.00000 0.05 0.69 Q7 1 0.6369 0.7233 0.5389 11.00000 0.05 0.68 Q8 1 0.6807 0.6559 0.5789 11.00000 0.05 0.65 Q9 1 0.7359 0.5992 0.5179 11.00000 0.05 0.61 Q10 1 1.1027 1.5009 0.4588 11.00000 0.05 0.57 Q11 1 0.8262 0.2424 0.5803 11.00000 0.05 0.55 Q12 1 0.5656 1.0442 0.5614 11.00000 0.05 0.54 Q13 1 1.1875 1.5980 0.4407 11.00000 0.05 0.54 Q14 1 0.6989 1.0464 0.5352 11.00000 0.05 0.52 Q15 1 0.7381 0.3542 0.5193 11.00000 0.05 0.50 Q16 1 0.4925 0.5910 0.5646 11.00000 0.05 0.48 Q17 1 0.8171 0.7923 0.5566 11.00000 0.05 0.48 Q18 1 0.7733 1.1343 0.5785 11.00000 0.05 0.46 Q19 1 0.8492 0.7509 0.6001 11.00000 0.05 0.45 Q20 1 0.4681 0.7200 0.4998 11.00000 0.05 0.45 ; _shelx_res_checksum 93814 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.490 _oxdiff_exptl_absorpt_empirical_full_min 0.620 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 Ag1 Ag 0.61721(8) 0.48146(10) 0.54227(2) 0.04021(17) Uani 1 1 d . . . . . Ag2 Ag 0.70401(10) 0.90079(10) 0.58315(2) 0.0500(2) Uani 1 1 d . . . . . F20 F 0.9351(7) 0.1075(10) 0.65228(12) 0.0627(13) Uani 1 1 d . . . . . F21 F 0.8897(9) -0.1860(11) 0.70878(13) 0.0736(15) Uani 1 1 d . . . . . F22 F 0.5671(9) -0.1547(12) 0.74609(14) 0.0812(17) Uani 1 1 d . . . . . F23 F 0.2921(9) 0.1801(15) 0.72793(16) 0.094(2) Uani 1 1 d . . . . . F24 F 0.3382(8) 0.4802(12) 0.67199(14) 0.0773(17) Uani 1 1 d . . . . . O11 O 0.6591(8) 0.3323(10) 0.59801(12) 0.0465(12) Uani 1 1 d . . . . . O13 O 0.6579(8) 0.6728(10) 0.63002(13) 0.0487(13) Uani 1 1 d . . . . . O31 O 0.6479(6) 0.7390(9) 0.49771(11) 0.0355(10) Uani 1 1 d . . . . . O33 O 0.7546(7) 1.0588(9) 0.52999(12) 0.0383(11) Uani 1 1 d . . . . . C12 C 0.6541(11) 0.4504(13) 0.62667(18) 0.0400(16) Uani 1 1 d . . . . . C14 C 0.6360(12) 0.3017(14) 0.66057(17) 0.0429(17) Uani 1 1 d . . . . . C15 C 0.7731(13) 0.1322(16) 0.67076(19) 0.0494(19) Uani 1 1 d . . . . . C16 C 0.7531(14) -0.0244(16) 0.6998(2) 0.055(2) Uani 1 1 d . . . . . C17 C 0.5894(15) -0.0075(18) 0.7185(2) 0.061(2) Uani 1 1 d . . . . . C18 C 0.4515(13) 0.166(2) 0.7094(2) 0.061(2) Uani 1 1 d . . . . . C19 C 0.4765(13) 0.3147(18) 0.6808(2) 0.054(2) Uani 1 1 d . . . . . C32 C 0.7167(9) 0.9477(13) 0.50054(17) 0.0354(15) Uani 1 1 d . . . . . C34 C 0.7671(9) 1.0714(13) 0.46651(18) 0.0356(14) Uani 1 1 d . . . . . C35 C 0.7232(11) 0.9695(15) 0.43285(18) 0.0417(16) Uani 1 1 d . . . . . H35 H 0.6576 0.8194 0.4312 0.050 Uiso 1 1 calc R . . . . C36 C 0.7740(11) 1.0838(18) 0.4016(2) 0.052(2) Uani 1 1 d . . . . . H36 H 0.7433 1.0121 0.3787 0.062 Uiso 1 1 calc R . . . . C37 C 0.8694(11) 1.3026(17) 0.4039(2) 0.052(2) Uani 1 1 d . . . . . H37 H 0.9051 1.3798 0.3825 0.062 Uiso 1 1 calc R . . . . C38 C 0.9133(10) 1.4100(15) 0.4371(2) 0.0452(17) Uani 1 1 d . . . . . H38 H 0.9784 1.5605 0.4387 0.054 Uiso 1 1 calc R . . . . C39 C 0.8602(10) 1.2929(14) 0.4682(2) 0.0404(16) Uani 1 1 d . . . . . H39 H 0.8885 1.3663 0.4911 0.048 Uiso 1 1 calc R . . . . 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 Ag1 0.0584(3) 0.0281(3) 0.0343(3) 0.0022(2) 0.0040(2) -0.0050(2) Ag2 0.0866(4) 0.0258(3) 0.0379(3) 0.0010(2) 0.0068(2) -0.0031(3) F20 0.069(3) 0.072(4) 0.049(2) 0.009(2) 0.018(2) 0.012(3) F21 0.102(4) 0.059(4) 0.061(3) 0.018(3) 0.010(3) 0.026(3) F22 0.110(4) 0.078(4) 0.058(3) 0.028(3) 0.024(3) -0.001(4) F23 0.092(4) 0.119(6) 0.078(4) 0.030(4) 0.041(3) 0.007(4) F24 0.083(4) 0.087(5) 0.066(3) 0.022(3) 0.027(3) 0.028(3) O11 0.080(4) 0.028(3) 0.032(2) -0.001(2) 0.007(2) -0.006(3) O13 0.078(4) 0.030(3) 0.039(2) 0.002(2) 0.012(2) -0.003(3) O31 0.041(2) 0.028(3) 0.038(2) 0.000(2) 0.0046(18) -0.006(2) O33 0.047(3) 0.028(3) 0.039(2) 0.000(2) 0.002(2) 0.002(2) C12 0.055(4) 0.028(4) 0.037(3) 0.000(3) 0.008(3) -0.007(3) C14 0.067(5) 0.031(4) 0.032(3) -0.002(3) 0.008(3) -0.008(4) C15 0.071(5) 0.042(5) 0.036(3) 0.001(3) 0.011(3) 0.006(4) C16 0.080(6) 0.039(5) 0.045(4) 0.008(4) 0.005(4) 0.004(4) C17 0.093(7) 0.047(5) 0.044(4) 0.014(4) 0.013(4) -0.005(5) C18 0.066(5) 0.068(7) 0.052(4) 0.010(4) 0.019(4) 0.001(5) C19 0.066(5) 0.051(6) 0.048(4) 0.006(4) 0.010(4) 0.008(4) C32 0.038(3) 0.032(4) 0.036(3) 0.005(3) 0.005(3) 0.004(3) C34 0.037(3) 0.029(4) 0.041(3) 0.005(3) 0.006(3) -0.004(3) C35 0.048(4) 0.036(4) 0.042(3) 0.002(3) 0.006(3) 0.001(3) C36 0.051(4) 0.060(6) 0.044(4) 0.003(4) 0.008(3) -0.003(4) C37 0.047(4) 0.057(6) 0.052(4) 0.020(4) 0.013(3) 0.006(4) C38 0.041(4) 0.032(4) 0.064(5) 0.010(4) 0.012(3) -0.004(3) C39 0.041(4) 0.032(4) 0.049(4) 0.001(3) 0.011(3) -0.001(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 4 0 -11 0.0043 -4 0 11 0.0043 -3 0 -19 0.0040 3 0 19 0.0070 0 -4 -1 0.0846 0 4 1 0.0836 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 O11 Ag1 Ag2 78.41(14) . . ? O11 Ag1 O31 113.48(18) . 3_666 ? O11 Ag1 O33 78.41(17) . 1_545 ? O31 Ag1 Ag2 144.66(11) 3_666 . ? O31 Ag1 Ag2 80.73(12) . . ? O31 Ag1 O11 157.35(18) . . ? O31 Ag1 O31 88.74(16) . 3_666 ? O31 Ag1 O33 113.74(16) . 1_545 ? O33 Ag1 Ag2 141.02(11) 1_545 . ? O33 Ag1 O31 73.92(15) 1_545 3_666 ? O11 Ag2 Ag1 152.96(12) 1_565 . ? O13 Ag2 Ag1 84.93(14) . . ? O13 Ag2 O11 110.81(18) . 1_565 ? O13 Ag2 O33 168.11(19) . . ? O33 Ag2 Ag1 83.65(13) . . ? O33 Ag2 O11 81.00(17) . 1_565 ? Ag1 O11 Ag2 99.42(17) . 1_545 ? C12 O11 Ag1 125.7(5) . . ? C12 O11 Ag2 134.8(5) . 1_545 ? C12 O13 Ag2 120.0(4) . . ? Ag1 O31 Ag1 91.25(16) . 3_666 ? C32 O31 Ag1 126.3(4) . . ? C32 O31 Ag1 137.3(4) . 3_666 ? Ag2 O33 Ag1 97.02(17) . 1_565 ? C32 O33 Ag1 122.5(4) . 1_565 ? C32 O33 Ag2 122.7(4) . . ? O11 C12 C14 115.3(6) . . ? O13 C12 O11 127.2(7) . . ? O13 C12 C14 117.5(6) . . ? C15 C14 C12 120.6(7) . . ? C15 C14 C19 116.8(7) . . ? C19 C14 C12 122.5(7) . . ? F20 C15 C14 120.5(7) . . ? F20 C15 C16 116.9(8) . . ? C14 C15 C16 122.5(8) . . ? F21 C16 C15 120.6(8) . . ? F21 C16 C17 121.0(8) . . ? C17 C16 C15 118.4(8) . . ? F22 C17 C16 119.4(9) . . ? F22 C17 C18 120.3(8) . . ? C16 C17 C18 120.3(8) . . ? F23 C18 C17 119.6(8) . . ? F23 C18 C19 121.0(9) . . ? C19 C18 C17 119.4(8) . . ? F24 C19 C14 119.0(7) . . ? F24 C19 C18 118.4(8) . . ? C18 C19 C14 122.7(8) . . ? O31 C32 O33 125.3(6) . . ? O31 C32 C34 117.5(6) . . ? O33 C32 C34 117.1(6) . . ? C35 C34 C32 121.5(7) . . ? C35 C34 C39 118.4(6) . . ? C39 C34 C32 120.1(6) . . ? C34 C35 H35 119.6 . . ? C34 C35 C36 120.9(8) . . ? C36 C35 H35 119.6 . . ? C35 C36 H36 120.1 . . ? C37 C36 C35 119.8(8) . . ? C37 C36 H36 120.1 . . ? C36 C37 H37 119.7 . . ? C36 C37 C38 120.7(7) . . ? C38 C37 H37 119.7 . . ? C37 C38 H38 120.7 . . ? C37 C38 C39 118.7(7) . . ? C39 C38 H38 120.7 . . ? C34 C39 C38 121.5(7) . . ? C34 C39 H39 119.2 . . ? C38 C39 H39 119.2 . . ? 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 Ag1 Ag2 2.8245(8) . ? Ag1 O11 2.229(5) . ? Ag1 O31 2.208(5) . ? Ag1 O31 2.589(4) 3_666 ? Ag1 O33 2.587(5) 1_545 ? Ag2 O11 2.486(5) 1_565 ? Ag2 O13 2.193(5) . ? Ag2 O33 2.209(5) . ? F20 C15 1.359(9) . ? F21 C16 1.330(10) . ? F22 C17 1.328(9) . ? F23 C18 1.340(10) . ? F24 C19 1.351(10) . ? O11 Ag2 2.486(5) 1_545 ? O11 C12 1.252(8) . ? O13 C12 1.243(9) . ? O31 Ag1 2.588(4) 3_666 ? O31 C32 1.256(8) . ? O33 Ag1 2.587(5) 1_565 ? O33 C32 1.268(8) . ? C12 C14 1.518(10) . ? C14 C15 1.372(11) . ? C14 C19 1.375(11) . ? C15 C16 1.398(11) . ? C16 C17 1.371(13) . ? C17 C18 1.382(14) . ? C18 C19 1.367(12) . ? C32 C34 1.499(9) . ? C34 C35 1.387(10) . ? C34 C39 1.389(10) . ? C35 H35 0.9500 . ? C35 C36 1.388(11) . ? C36 H36 0.9500 . ? C36 C37 1.384(13) . ? C37 H37 0.9500 . ? C37 C38 1.385(12) . ? C38 H38 0.9500 . ? C38 C39 1.396(10) . ? C39 H39 0.9500 . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 4.1463 0.1881 -10.6125 -0.0251 -0.9784 -0.2050 -4.1463 -0.1881 10.6125 0.0251 0.9784 0.2050 -2.5296 -0.0058 -18.9266 0.0473 0.0018 0.9989 2.5296 0.0058 18.9266 -0.0473 -0.0018 -0.9989 0.2617 -3.6038 -0.6796 0.9980 -0.0252 -0.0588 -0.2617 3.6038 0.6796 -0.9980 0.0252 0.0588