The atypical solubility of silver(i) pentafluorobenzoate and its use as a catch-and-release agent
Ward, Jas S.; CrystEngComm 26 (2024) 3088–3097; doi:10.1039/D4CE00441H

data_7248654
_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         'C12 H12 Ag F5 O3'
_chemical_formula_sum            'C12 H12 Ag F5 O3'
_chemical_formula_weight         407.09
_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                97.6393(7)
_cell_angle_beta                 96.3916(7)
_cell_angle_gamma                102.3278(7)
_cell_formula_units_Z            2
_cell_length_a                   5.59808(5)
_cell_length_b                   10.23969(10)
_cell_length_c                   12.79989(10)
_cell_measurement_reflns_used    17620
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.5410
_cell_measurement_theta_min      3.5260
_cell_volume                     703.009(11)
_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 1.000
_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    --  -87.58  57.00-150.00   82
  2  \w   -112.00 -20.00   0.50    0.05    --  -87.58  77.00 -60.00  184
  3  \w   -112.00 -20.00   0.50    0.05    --  -87.58  77.00   0.00  184
  4  \w    -27.00  26.00   0.50    0.05    --  -51.89  38.00-120.00  106
  5  \w    -54.00 -13.00   0.50    0.05    --  -87.58  57.00 120.00   82
  6  \w   -112.00 -20.00   0.50    0.05    --  -87.58  77.00 150.00  184
  7  \w    -51.00 -23.00   0.50    0.05    --   14.00 144.00  96.78   56
  8  \w     14.00  42.00   0.50    0.05    --   46.00  90.00  42.48   56
  9  \w     15.00  42.00   0.50    0.05    --   46.00  89.00 -50.20   54
 10  \w     80.00 173.00   0.50    0.05    --  102.12 125.00-180.00  186
 11  \w     36.00 176.00   0.50    0.05    --  102.12  11.00 111.00  280
 12  \w     78.00 169.00   0.50    0.05    --  102.12  77.00 120.00  182
 13  \w     28.00 119.00   0.50    0.05    --   52.14  77.00 150.00  182
 14  \w     78.00 111.00   0.50    0.05    --  102.12  77.00  30.00   66
 15  \w     78.00 169.00   0.50    0.05    --  102.12  77.00-120.00  182
 16  \w     78.00 169.00   0.50    0.05    --  102.12  77.00-150.00  182
 17  \w     85.00 176.00   0.50    0.05    --  102.12  57.00-180.00  182
 18  \w      8.00 127.00   0.50    0.05    --   52.14  11.00 111.00  238
 19  \w    -23.00  17.00   0.50    0.05    --   52.14 -11.00 -61.00   80
 20  \w     28.00  79.00   0.50    0.05    --  102.12 -57.00-150.00  102
 21  \w     28.00  79.00   0.50    0.05    --  102.12 -57.00 -90.00  102
 22  \w     25.00  52.00   0.50    0.05    --  102.12 -38.00-180.00   54
 23  \w     35.00 127.00   0.50    0.05    --  102.12 -77.00 -90.00  184
 24  \w     25.00  52.00   0.50    0.05    --  102.12 -38.00 -90.00   54
 25  \w     28.00  79.00   0.50    0.05    --  102.12 -57.00  60.00  102
 26  \w     25.00  52.00   0.50    0.05    --  102.12 -38.00 120.00   54
 27  \w     28.00  79.00   0.50    0.05    --  102.12 -57.00 150.00  102
 28  \w     25.00  52.00   0.50    0.05    --  102.12 -38.00  90.00   54
 29  \w     25.00  52.00   0.50    0.05    --  102.12 -38.00 -60.00   54
 30  \w     32.00 111.00   0.50    0.05    --  102.12-125.00  60.00  158
 31  \w     35.00 106.00   0.50    0.05    --  102.12 -99.00 120.00  142
 32  \w     32.00 111.00   0.50    0.05    --  102.12-125.00 -60.00  158
 33  \w     35.00 106.00   0.50    0.05    --  102.12 -99.00 -90.00  142
 34  \w     35.00 106.00   0.50    0.05    --  102.12 -99.00-150.00  142
 35  \w     35.00 106.00   0.50    0.05    --  102.12 -99.00   0.00  142
 36  \w     35.00 106.00   0.50    0.05    --  102.12 -99.00  60.00  142
 37  \w     35.00 106.00   0.50    0.05    --  102.12 -99.00 150.00  142
 38  \w     35.00 106.00   0.50    0.05    --  102.12 -99.00 -60.00  142
 39  \w     35.00 106.00   0.50    0.05    --  102.12 -99.00-180.00  142
 40  \w   -119.00 -27.00   0.50    0.05    --  -51.89 -77.00 -90.00  184
 41  \w   -150.00 -58.00   0.50    0.05    --  -82.00 -76.00  75.72  184
 42  \w   -155.00 -63.00   0.50    0.05    --  -87.58 -77.00  60.00  184
 43  \w   -155.00 -63.00   0.50    0.05    --  -87.58 -77.00   0.00  184
 44  \w   -151.00 -60.00   0.50    0.05    --  -82.00 -73.00  95.07  182
 45  \w   -165.00 -75.00   0.50    0.05    --  -95.50 -71.00 -71.03  180
 46  \w   -142.00 -51.00   0.50    0.05    --  -74.00 -75.00 -73.42  182
 47  \w   -147.00 -56.00   0.50    0.05    --  -78.00 -72.00-163.34  182
 48  \w   -155.00 -63.00   0.50    0.05    --  -87.58 -77.00-180.00  184
 49  \w   -145.00 -53.00   0.50    0.05    --  -70.00 -53.00-149.12  184
 50  \w   -146.00 -55.00   0.50    0.05    --  -78.00 -75.00-126.02  182
 51  \w   -169.00 -77.00   0.50    0.05    --  -95.50 -61.00 -39.06  184
 52  \w   -127.00  15.00   0.50    0.05    --  -51.89 -11.00 -61.00  284
 53  \w   -163.00 -21.00   0.50    0.05    --  -87.58 -11.00 -61.00  284
 54  \w   -148.00 -58.00   0.50    0.05    --  -78.00 -69.00   7.01  180
 55  \w   -149.00 -58.00   0.50    0.05    --  -78.00 -67.00 120.16  182
;
_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      -0.2755577000
_diffrn_orient_matrix_UB_12      0.0028802000
_diffrn_orient_matrix_UB_13      -0.0162289000
_diffrn_orient_matrix_UB_21      -0.0714418000
_diffrn_orient_matrix_UB_22      -0.1551697000
_diffrn_orient_matrix_UB_23      -0.0074905000
_diffrn_orient_matrix_UB_31      0.0002747000
_diffrn_orient_matrix_UB_32      0.0162701000
_diffrn_orient_matrix_UB_33      0.1214107000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_min         3.521
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.145
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.526
_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    1.923
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methyl tert-butyl ether/pentane'
_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0138
_refine_ls_R_factor_gt           0.0135
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+0.3702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0327
_refine_ls_wR_factor_ref         0.0328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2791
_reflns_number_total             2849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00441h2.cif
_cod_data_source_block           1_tBuOMe
_cod_depositor_comments
'Adding full bibliography for 7248652--7248666.cif.'
_cod_original_cell_volume        703.010(10)
_cod_database_code               7248654
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.776
_shelx_estimated_absorpt_t_min   0.488
_diffrn_oxdiff_digest_frames
;
01c2b8fda053fdd44a7a996c3e941ae0d20818811c5
;
_diffrn_oxdiff_digest_hkl
;
01b3e0d848605525452a9d9c43a9087a51395d
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C)
;
_shelx_res_checksum              65049
_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 1.138
_oxdiff_exptl_absorpt_empirical_full_min 0.918