#------------------------------------------------------------------------------ #$Date: 2024-07-05 18:35:15 +0300 (Fri, 05 Jul 2024) $ #$Revision: 292979 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248661.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_7248661 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_issue 23 _journal_name_full CrystEngComm _journal_page_first 3088 _journal_page_last 3097 _journal_paper_doi 10.1039/D4CE00441H _journal_volume 26 _journal_year 2024 _chemical_formula_moiety 'C11 H8 Ag F5 O3' _chemical_formula_sum 'C11 H8 Ag F5 O3' _chemical_formula_weight 391.04 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-10-17 _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 103.2250(10) _cell_angle_beta 94.823(2) _cell_angle_gamma 100.843(2) _cell_formula_units_Z 2 _cell_length_a 5.52780(10) _cell_length_b 8.60310(10) _cell_length_c 13.1699(2) _cell_measurement_reflns_used 14686 _cell_measurement_temperature 120.01(10) _cell_measurement_theta_max 75.7750 _cell_measurement_theta_min 3.4460 _cell_volume 593.499(17) _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_environment N~2~ _diffrn_ambient_temperature 120.01(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type 'HyPix-Arc 100' _diffrn_measured_fraction_theta_full 1.000 _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 -54.00 -13.00 0.50 0.05 -- -87.62 57.00 0.00 82 2 \w -54.00 -13.00 0.50 0.05 -- -87.62 57.00 -60.00 82 3 \w -4.00 25.00 0.50 0.05 -- -51.51 19.00 -90.00 58 4 \w 35.00 126.00 0.50 0.05 -- 51.89-156.00 -62.00 182 5 \w 35.00 133.00 0.50 0.05 -- 102.07-156.00 -62.00 196 6 \w 35.00 106.00 0.50 0.05 -- 102.07 -99.00 -30.00 142 7 \w 32.00 111.00 0.50 0.05 -- 102.07-125.00 -30.00 158 8 \w 35.00 106.00 0.50 0.05 -- 102.07 -99.00 -90.00 142 9 \w 16.00 102.00 0.50 0.05 -- 51.89-120.00 93.00 172 10 \w 32.00 111.00 0.50 0.05 -- 102.07-125.00 30.00 158 11 \w 32.00 110.00 0.50 0.05 -- 102.07-120.00 93.00 156 12 \w 35.00 127.00 0.50 0.05 -- 102.07 -77.00 90.00 184 13 \w 35.00 127.00 0.50 0.05 -- 102.07 -77.00 30.00 184 14 \w 28.00 79.00 0.50 0.05 -- 102.07 -57.00 120.00 102 15 \w 28.00 79.00 0.50 0.05 -- 102.07 -57.00 150.00 102 16 \w 28.00 79.00 0.50 0.05 -- 102.07 -57.00 90.00 102 17 \w 25.00 52.00 0.50 0.05 -- 102.07 -38.00 30.00 54 18 \w 25.00 52.00 0.50 0.05 -- 102.07 -38.00 -30.00 54 19 \w 25.00 52.00 0.50 0.05 -- 102.07 -38.00 0.00 54 20 \w 28.00 79.00 0.50 0.05 -- 102.07 -57.00 -30.00 102 21 \w -25.00 29.00 0.50 0.05 -- 51.89 -19.00 120.00 108 22 \w 25.00 52.00 0.50 0.05 -- 102.07 -38.00 -60.00 54 23 \w 25.00 52.00 0.50 0.05 -- 102.07 -38.00-180.00 54 24 \w 28.00 79.00 0.50 0.05 -- 102.07 -57.00-120.00 102 25 \w 88.00 176.00 0.50 0.05 -- 102.07 38.00 0.00 176 26 \w 78.00 169.00 0.50 0.05 -- 102.07 77.00 30.00 182 27 \w 85.00 176.00 0.50 0.05 -- 102.07 57.00 90.00 182 28 \w 88.00 176.00 0.50 0.05 -- 102.07 38.00 120.00 176 29 \w 78.00 169.00 0.50 0.05 -- 102.07 77.00 -90.00 182 30 \w 88.00 176.00 0.50 0.05 -- 102.07 38.00-120.00 176 31 \w 88.00 176.00 0.50 0.05 -- 102.07 38.00-180.00 176 32 \w 59.00 119.00 0.50 0.05 -- 51.89 156.00 -25.00 120 33 \w 59.00 161.00 0.50 0.05 -- 102.07 156.00 -25.00 204 34 \w 83.00 173.00 0.50 0.05 -- 102.07 120.00 177.00 180 35 \w -109.00 -17.00 0.50 0.05 -- -87.62 120.00 177.00 184 36 \w -101.00 -10.00 0.50 0.05 -- -51.51 120.00 177.00 182 37 \w -132.00 -29.00 0.50 0.05 -- -87.62 156.00 -25.00 206 38 \w -125.00 -29.00 0.50 0.05 -- -51.51 156.00 -25.00 192 39 \w -128.00 -12.00 0.50 0.05 -- -51.51 -19.00 90.00 232 40 \w -119.00 -27.00 0.50 0.05 -- -51.51 -77.00 120.00 184 41 \w -119.00 -27.00 0.50 0.05 -- -51.51 -77.00 60.00 184 42 \w -119.00 -27.00 0.50 0.05 -- -51.51 -77.00 30.00 184 43 \w -119.00 -27.00 0.50 0.05 -- -51.51 -77.00 -30.00 184 44 \w -119.00 -27.00 0.50 0.05 -- -51.51 -77.00 0.00 184 45 \w -119.00 -27.00 0.50 0.05 -- -51.51 -77.00 -60.00 184 46 \w -119.00 -27.00 0.50 0.05 -- -51.51 -77.00-120.00 184 47 \w -119.00 -27.00 0.50 0.05 -- -51.51 -77.00-180.00 184 48 \w -155.00 -63.00 0.50 0.05 -- -87.62 -77.00-150.00 184 49 \w -155.00 -63.00 0.50 0.05 -- -87.62 -77.00-120.00 184 50 \w -155.00 -63.00 0.50 0.05 -- -87.62 -77.00 0.00 184 51 \w -162.00 -70.00 0.50 0.05 -- -87.62 -57.00 -60.00 184 52 \w -155.00 -63.00 0.50 0.05 -- -87.62 -77.00 60.00 184 53 \w -155.00 -63.00 0.50 0.05 -- -87.62 -77.00 150.00 184 54 \w -158.00 -77.00 0.50 0.05 -- -87.62-120.00 93.00 162 55 \w -118.00 -53.00 0.50 0.05 -- -51.51-156.00 -62.00 130 56 \w -154.00 -53.00 0.50 0.05 -- -87.62-156.00 -62.00 202 ; _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 -0.0167400000 _diffrn_orient_matrix_UB_12 0.0934796000 _diffrn_orient_matrix_UB_13 -0.0862333000 _diffrn_orient_matrix_UB_21 0.0866697000 _diffrn_orient_matrix_UB_22 0.1634113000 _diffrn_orient_matrix_UB_23 0.0838824000 _diffrn_orient_matrix_UB_31 0.2723521000 _diffrn_orient_matrix_UB_32 -0.0039420000 _diffrn_orient_matrix_UB_33 -0.0150492000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0284 _diffrn_reflns_av_unetI/netI 0.0148 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 19334 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.476 _diffrn_reflns_theta_min 3.478 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'PhotonJet R (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 14.354 _exptl_absorpt_correction_T_max 0.662 _exptl_absorpt_correction_T_min 0.341 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023) Numerical absorption correction based on gaussian integration over a multifaceted crystal model 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 2.188 _exptl_crystal_description block _exptl_crystal_F_000 380 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: tetrahydrofuran/pentane' _exptl_crystal_size_max 0.118 _exptl_crystal_size_mid 0.072 _exptl_crystal_size_min 0.052 _refine_diff_density_max 0.385 _refine_diff_density_min -0.458 _refine_diff_density_rms 0.063 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.116 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 181 _refine_ls_number_reflns 2418 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.116 _refine_ls_R_factor_all 0.0167 _refine_ls_R_factor_gt 0.0163 _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^)+(0.0191P)^2^+0.4381P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.0422 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2357 _reflns_number_total 2418 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00441h2.cif _cod_data_source_block 1_THF _cod_depositor_comments 'Adding full bibliography for 7248652--7248666.cif.' _cod_original_cell_volume 593.499(16) _cod_database_code 7248661 _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 0.522 _shelx_estimated_absorpt_t_min 0.282 _diffrn_oxdiff_digest_frames ; 01a2e39d0752bb38ca16e7775020888b4008604ca12 ; _diffrn_oxdiff_digest_hkl ; 0113fe4bd0aa02f5dc9f0c32b831eda34bfe63 ; _reflns_odcompleteness_completeness 99.71 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 74.33 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B) ; _shelx_res_file ; TITL ohd489_4_numabs_a.res in P-1 REM Old TITL OHD489_4_numabs in P-1 REM SHELXT solution in P-1 REM R1 0.094, Rweak 0.010, Alpha 0.101, Orientation as input REM Formula found by SHELXT: C11 O3 F5 Ag CELL 1.54184 5.5278 8.6031 13.1699 103.225 94.823 100.843 ZERR 2 0.0001 0.0001 0.0002 0.001 0.002 0.002 LATT 1 SFAC C H Ag F O UNIT 22 16 2 10 6 L.S. 4 0 0 PLAN 20 SIZE 0.052 0.072 0.118 TEMP -153.15 FREE O11 Ag1 BOND $H list 4 fmap 2 53 ACTA SHEL 50 0.8 REM REM REM WGHT 0.019100 0.438100 FVAR 0.55828 AG1 3 0.764010 0.430409 0.438857 11.00000 0.01498 0.02901 = 0.01698 0.00049 0.00412 0.00398 F20 4 0.963399 0.826647 0.843538 11.00000 0.02848 0.03687 = 0.03067 -0.00640 0.01166 -0.01158 F21 4 0.738269 0.915270 1.013136 11.00000 0.04482 0.04934 = 0.03347 -0.02270 0.01481 -0.01351 F22 4 0.316364 0.722442 1.041545 11.00000 0.03794 0.05482 = 0.02376 -0.00381 0.01819 0.00265 F23 4 0.120186 0.434703 0.898404 11.00000 0.02671 0.04273 = 0.03151 0.00805 0.01427 -0.00358 F24 4 0.338894 0.341372 0.728454 11.00000 0.02593 0.02314 = 0.02866 -0.00008 0.00641 -0.00173 O11 5 1.010696 0.572397 0.690056 11.00000 0.01590 0.04149 = 0.01901 0.00421 0.00421 0.00692 O13 5 0.633242 0.470443 0.595733 11.00000 0.01836 0.02755 = 0.01610 -0.00026 0.00174 0.00543 O31 5 0.461044 0.167340 0.365479 11.00000 0.03365 0.02645 = 0.03215 -0.00149 0.01324 -0.00202 C12 1 0.779030 0.536430 0.679613 11.00000 0.01839 0.02214 = 0.01628 0.00485 0.00545 0.00601 C14 1 0.660677 0.580227 0.778733 11.00000 0.01636 0.02517 = 0.01581 0.00464 0.00259 0.00568 C15 1 0.757701 0.725269 0.854703 11.00000 0.01808 0.02927 = 0.02196 0.00198 0.00456 -0.00115 C16 1 0.643016 0.773186 0.942163 11.00000 0.02687 0.03451 = 0.02167 -0.00554 0.00427 -0.00289 C17 1 0.427824 0.675877 0.956839 11.00000 0.02605 0.03937 = 0.01580 0.00188 0.00870 0.00734 C18 1 0.328687 0.530498 0.884079 11.00000 0.01660 0.03169 = 0.02241 0.00876 0.00495 0.00153 C19 1 0.444117 0.484470 0.796541 11.00000 0.01802 0.02137 = 0.01753 0.00164 0.00162 0.00312 C32 1 0.489222 0.024033 0.289255 11.00000 0.03107 0.02913 = 0.03227 0.00017 0.00840 0.00563 AFIX 23 H32A 2 0.633154 -0.017341 0.313794 11.00000 -1.20000 H32B 2 0.513911 0.049103 0.220659 11.00000 -1.20000 AFIX 0 C33 1 0.248882 -0.100518 0.279661 11.00000 0.03294 0.02462 = 0.03436 -0.00076 0.00095 0.00469 AFIX 23 H33A 2 0.274468 -0.213676 0.258271 11.00000 -1.20000 H33B 2 0.118396 -0.085616 0.228689 11.00000 -1.20000 AFIX 0 C34 1 0.183732 -0.060656 0.391415 11.00000 0.02689 0.02952 = 0.03594 0.00869 0.00348 -0.00008 AFIX 23 H34A 2 0.004152 -0.099701 0.393038 11.00000 -1.20000 H34B 2 0.280601 -0.108812 0.438046 11.00000 -1.20000 AFIX 0 C35 1 0.256737 0.124339 0.422210 11.00000 0.02757 0.02843 = 0.02999 0.00244 0.00963 0.00078 AFIX 23 H35A 2 0.115481 0.171985 0.402502 11.00000 -1.20000 H35B 2 0.308506 0.165096 0.499049 11.00000 -1.20000 AFIX 0 HKLF 4 REM ohd489_4_numabs_a.res in P-1 REM R1 = 0.0163 for 2357 Fo > 4sig(Fo) and 0.0167 for all 2418 data REM 181 parameters refined using 0 restraints END WGHT 0.0191 0.4381 REM Highest difference peak 0.385, deepest hole -0.458, 1-sigma level 0.063 Q1 1 1.0000 0.5000 0.5000 10.50000 0.05 0.38 Q2 1 0.3908 0.6001 0.9226 11.00000 0.05 0.35 Q3 1 0.7275 0.5522 0.7334 11.00000 0.05 0.34 Q4 1 0.7097 0.7185 0.6916 11.00000 0.05 0.33 Q5 1 0.4948 0.7475 0.9295 11.00000 0.05 0.29 Q6 1 0.2244 -0.0804 0.3396 11.00000 0.05 0.27 Q7 1 0.5561 0.3999 0.4022 11.00000 0.05 0.26 Q8 1 0.8998 0.4005 0.4578 11.00000 0.05 0.26 Q9 1 0.3801 0.5178 0.8386 11.00000 0.05 0.25 Q10 1 0.5363 0.5584 0.7745 11.00000 0.05 0.25 Q11 1 0.7176 0.5365 0.4958 11.00000 0.05 0.24 Q12 1 0.9718 0.4989 0.6672 11.00000 0.05 0.24 Q13 1 0.5645 0.1223 0.4020 11.00000 0.05 0.23 Q14 1 0.6495 0.4351 0.5442 11.00000 0.05 0.23 Q15 1 0.5641 0.7014 0.9635 11.00000 0.05 0.23 Q16 1 1.0976 0.5600 0.6547 11.00000 0.05 0.23 Q17 1 0.7248 0.3645 0.3382 11.00000 0.05 0.23 Q18 1 0.8368 0.3260 0.3806 11.00000 0.05 0.23 Q19 1 0.6992 0.7629 0.9010 11.00000 0.05 0.22 Q20 1 0.7386 0.6184 0.8178 11.00000 0.05 0.22 ; _shelx_res_checksum 17147 _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 1.154 _oxdiff_exptl_absorpt_empirical_full_min 0.897 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 Ag1 Ag 0.76401(2) 0.43041(2) 0.43886(2) 0.02117(6) Uani 1 1 d . . . . . F20 F 0.9634(2) 0.82665(17) 0.84354(10) 0.0365(3) Uani 1 1 d . . . . . F21 F 0.7383(3) 0.91527(19) 1.01314(12) 0.0507(4) Uani 1 1 d . . . . . F22 F 0.3164(3) 0.72244(19) 1.04154(10) 0.0412(3) Uani 1 1 d . . . . . F23 F 0.1202(2) 0.43470(17) 0.89840(10) 0.0347(3) Uani 1 1 d . . . . . F24 F 0.3389(2) 0.34137(14) 0.72845(10) 0.0278(3) Uani 1 1 d . . . . . O11 O 1.0107(3) 0.57240(19) 0.69006(11) 0.0258(3) Uani 1 1 d . . . . . O13 O 0.6332(3) 0.47044(17) 0.59573(10) 0.0216(3) Uani 1 1 d . . . . . O31 O 0.4610(3) 0.16734(19) 0.36548(13) 0.0328(4) Uani 1 1 d . . . . . C12 C 0.7790(4) 0.5364(2) 0.67961(15) 0.0185(4) Uani 1 1 d . . . . . C14 C 0.6607(4) 0.5802(2) 0.77873(15) 0.0190(4) Uani 1 1 d . . . . . C15 C 0.7577(4) 0.7253(3) 0.85470(16) 0.0246(4) Uani 1 1 d . . . . . C16 C 0.6430(4) 0.7732(3) 0.94216(17) 0.0310(5) Uani 1 1 d . . . . . C17 C 0.4278(4) 0.6759(3) 0.95684(16) 0.0275(5) Uani 1 1 d . . . . . C18 C 0.3287(4) 0.5305(3) 0.88408(16) 0.0236(4) Uani 1 1 d . . . . . C19 C 0.4441(4) 0.4845(2) 0.79654(15) 0.0197(4) Uani 1 1 d . . . . . C32 C 0.4892(4) 0.0240(3) 0.28926(19) 0.0319(5) Uani 1 1 d . . . . . H32A H 0.6332 -0.0173 0.3138 0.038 Uiso 1 1 calc R . . . . H32B H 0.5139 0.0491 0.2207 0.038 Uiso 1 1 calc R . . . . C33 C 0.2489(4) -0.1005(3) 0.27966(19) 0.0324(5) Uani 1 1 d . . . . . H33A H 0.2745 -0.2137 0.2583 0.039 Uiso 1 1 calc R . . . . H33B H 0.1184 -0.0856 0.2287 0.039 Uiso 1 1 calc R . . . . C34 C 0.1837(4) -0.0607(3) 0.39141(19) 0.0316(5) Uani 1 1 d . . . . . H34A H 0.0042 -0.0997 0.3930 0.038 Uiso 1 1 calc R . . . . H34B H 0.2806 -0.1088 0.4380 0.038 Uiso 1 1 calc R . . . . C35 C 0.2567(4) 0.1243(3) 0.42221(18) 0.0298(5) Uani 1 1 d . . . . . H35A H 0.1155 0.1720 0.4025 0.036 Uiso 1 1 calc R . . . . H35B H 0.3085 0.1651 0.4990 0.036 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 0.01498(8) 0.02901(9) 0.01698(8) 0.00049(6) 0.00412(5) 0.00398(6) F20 0.0285(7) 0.0369(7) 0.0307(7) -0.0064(6) 0.0117(6) -0.0116(6) F21 0.0448(9) 0.0493(9) 0.0335(8) -0.0227(7) 0.0148(7) -0.0135(7) F22 0.0379(8) 0.0548(9) 0.0238(7) -0.0038(6) 0.0182(6) 0.0027(7) F23 0.0267(7) 0.0427(8) 0.0315(7) 0.0080(6) 0.0143(6) -0.0036(6) F24 0.0259(6) 0.0231(6) 0.0287(6) -0.0001(5) 0.0064(5) -0.0017(5) O11 0.0159(7) 0.0415(9) 0.0190(7) 0.0042(6) 0.0042(5) 0.0069(6) O13 0.0184(7) 0.0276(7) 0.0161(6) -0.0003(5) 0.0017(5) 0.0054(6) O31 0.0337(9) 0.0264(8) 0.0321(8) -0.0015(6) 0.0132(7) -0.0020(7) C12 0.0184(10) 0.0221(9) 0.0163(9) 0.0049(7) 0.0054(7) 0.0060(7) C14 0.0164(9) 0.0252(9) 0.0158(9) 0.0046(8) 0.0026(7) 0.0057(8) C15 0.0181(10) 0.0293(11) 0.0220(10) 0.0020(8) 0.0046(8) -0.0011(8) C16 0.0269(12) 0.0345(12) 0.0217(10) -0.0055(9) 0.0043(9) -0.0029(9) C17 0.0260(11) 0.0394(12) 0.0158(9) 0.0019(9) 0.0087(8) 0.0073(9) C18 0.0166(10) 0.0317(11) 0.0224(10) 0.0088(9) 0.0049(8) 0.0015(8) C19 0.0180(10) 0.0214(9) 0.0175(9) 0.0016(7) 0.0016(7) 0.0031(7) C32 0.0311(12) 0.0291(11) 0.0323(12) 0.0002(9) 0.0084(10) 0.0056(9) C33 0.0329(13) 0.0246(11) 0.0344(12) -0.0008(9) 0.0009(10) 0.0047(9) C34 0.0269(12) 0.0295(11) 0.0359(12) 0.0087(10) 0.0035(10) -0.0001(9) C35 0.0276(12) 0.0284(11) 0.0300(11) 0.0024(9) 0.0096(9) 0.0008(9) 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 0 -1 8 0.0361 0 1 -8 0.0161 3 -1 2 0.0496 -4 1 1 0.0637 0 -4 -4 0.0271 0 4 4 0.0291 -3 1 -5 0.0392 0 -5 3 0.0364 0 5 -3 0.0338 2 -5 1 0.0546 -2 -4 3 0.0552 0 5 -6 0.0313 0 -5 6 0.0381 0 -4 7 0.0389 0 -5 -2 0.0312 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 Ag1 81.72(4) 2_766 2_766 ? O11 Ag1 O13 164.33(5) 2_766 . ? O11 Ag1 O13 112.50(5) 2_766 2_666 ? O11 Ag1 O31 99.44(5) 2_766 . ? O13 Ag1 Ag1 82.72(4) . 2_766 ? O13 Ag1 Ag1 135.54(3) 2_666 2_766 ? O13 Ag1 O13 77.89(5) . 2_666 ? O13 Ag1 O31 94.02(5) . . ? O31 Ag1 Ag1 142.71(4) . 2_766 ? O31 Ag1 O13 78.76(5) . 2_666 ? C12 O11 Ag1 125.30(13) . 2_766 ? Ag1 O13 Ag1 102.11(5) . 2_666 ? C12 O13 Ag1 122.28(12) . . ? C12 O13 Ag1 120.09(12) . 2_666 ? C32 O31 Ag1 129.02(13) . . ? C35 O31 Ag1 118.84(12) . . ? C35 O31 C32 109.64(16) . . ? O11 C12 O13 127.32(18) . . ? O11 C12 C14 116.16(17) . . ? O13 C12 C14 116.51(17) . . ? C15 C14 C12 120.87(18) . . ? C19 C14 C12 122.62(17) . . ? C19 C14 C15 116.42(18) . . ? F20 C15 C14 120.71(18) . . ? F20 C15 C16 117.39(19) . . ? C16 C15 C14 121.87(19) . . ? F21 C16 C15 120.6(2) . . ? F21 C16 C17 119.31(19) . . ? C17 C16 C15 120.1(2) . . ? F22 C17 C16 120.1(2) . . ? F22 C17 C18 120.3(2) . . ? C18 C17 C16 119.56(19) . . ? F23 C18 C17 119.80(18) . . ? F23 C18 C19 120.43(19) . . ? C17 C18 C19 119.77(19) . . ? F24 C19 C14 120.71(17) . . ? F24 C19 C18 117.04(18) . . ? C18 C19 C14 122.25(18) . . ? O31 C32 H32A 110.7 . . ? O31 C32 H32B 110.7 . . ? O31 C32 C33 105.13(18) . . ? H32A C32 H32B 108.8 . . ? C33 C32 H32A 110.7 . . ? C33 C32 H32B 110.7 . . ? C32 C33 H33A 111.4 . . ? C32 C33 H33B 111.4 . . ? C32 C33 C34 101.72(18) . . ? H33A C33 H33B 109.3 . . ? C34 C33 H33A 111.4 . . ? C34 C33 H33B 111.4 . . ? C33 C34 H34A 111.4 . . ? C33 C34 H34B 111.4 . . ? H34A C34 H34B 109.3 . . ? C35 C34 C33 101.85(18) . . ? C35 C34 H34A 111.4 . . ? C35 C34 H34B 111.4 . . ? O31 C35 C34 105.93(18) . . ? O31 C35 H35A 110.6 . . ? O31 C35 H35B 110.6 . . ? C34 C35 H35A 110.6 . . ? C34 C35 H35B 110.6 . . ? H35A C35 H35B 108.7 . . ? 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 Ag1 2.8408(3) 2_766 ? Ag1 O11 2.1868(14) 2_766 ? Ag1 O13 2.2201(13) . ? Ag1 O13 2.5439(14) 2_666 ? Ag1 O31 2.4823(15) . ? F20 C15 1.337(2) . ? F21 C16 1.341(3) . ? F22 C17 1.337(2) . ? F23 C18 1.339(2) . ? F24 C19 1.340(2) . ? O11 Ag1 2.1868(14) 2_766 ? O11 C12 1.248(2) . ? O13 Ag1 2.5439(14) 2_666 ? O13 C12 1.258(2) . ? O31 C32 1.444(3) . ? O31 C35 1.443(3) . ? C12 C14 1.512(3) . ? C14 C15 1.390(3) . ? C14 C19 1.390(3) . ? C15 C16 1.379(3) . ? C16 C17 1.375(3) . ? C17 C18 1.374(3) . ? C18 C19 1.379(3) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C32 C33 1.518(3) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C33 C34 1.523(3) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C34 C35 1.515(3) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? 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 -0.1955 -0.5851 8.4676 -0.7816 0.5977 -0.1784 0.1955 0.5851 -8.4676 0.7816 -0.5977 0.1784 3.4592 -1.1911 1.5515 -0.3030 0.2353 0.9235 -3.5868 1.0400 0.9485 0.0755 -0.0614 -0.9953 -0.1958 -3.9709 -3.9767 -0.0250 -0.9994 0.0222 0.1958 3.9709 3.9767 0.0250 0.9994 -0.0222 -3.0012 0.9885 -4.9897 0.5729 -0.5171 -0.7462 0.0029 -4.9965 2.9985 -0.7257 -0.5647 -0.0246 -0.0029 4.9965 -2.9985 0.7257 0.5647 0.0246 2.0018 -4.9911 0.9983 -0.5862 -0.5584 0.5498 -1.9970 -4.0031 3.0008 -0.5995 -0.5755 -0.5733 -0.0038 4.9954 -5.9946 0.9840 0.3131 0.0695 0.0038 -4.9954 5.9946 -0.9840 -0.3131 -0.0695 0.0037 -3.9955 6.9928 -0.9766 -0.0660 -0.0885 0.0014 -4.9983 -1.9949 -0.2952 -0.9840 0.0501