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_7248658
_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         '2(C13 H6 Ag F5 O2)'
_chemical_formula_sum            'C26 H12 Ag2 F10 O4'
_chemical_formula_weight         794.10
_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             2023-10-21
_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                105.107(3)
_cell_angle_beta                 90.214(2)
_cell_angle_gamma                90.163(2)
_cell_formula_units_Z            2
_cell_length_a                   5.69188(13)
_cell_length_b                   12.5817(3)
_cell_length_c                   17.9282(6)
_cell_measurement_reflns_used    7885
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.6340
_cell_measurement_theta_min      3.6120
_cell_volume                     1239.51(6)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(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 0.998
_diffrn_measured_fraction_theta_max 0.995
_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     -4.00  24.00   0.50    0.40    --  -51.70  19.00-180.00   56
  2  \w    -53.00 -17.00   0.50    1.40    --  -87.58  57.00-180.00   72
  3  \w    -77.00 -32.00   0.50    0.40    --  -51.70  84.00-120.00   90
  4  \w    -93.00 -68.00   0.50    1.40    --  -87.58  84.00-120.00   50
  5  \w    -26.00   5.00   0.50    0.40    --  -51.70  84.00-120.00   62
  6  \w     -4.00  25.00   0.50    0.40    --  -51.70  19.00 -30.00   58
  7  \w     94.00 172.00   0.50    1.40    --  102.12  38.00-180.00  156
  8  \w    101.00 169.00   0.50    1.40    --  102.12  77.00-150.00  136
  9  \w     91.00 156.00   0.50    1.40    --  102.12  84.00-120.00  130
 10  \w     28.00  78.00   0.50    1.40    --  102.12 -57.00 120.00  100
 11  \w     44.00  97.00   0.50    1.40    --  102.12 -77.00   0.00  106
 12  \w     32.00  68.00   0.50    1.40    --  102.12 -57.00  30.00   72
 13  \w     44.00  71.00   0.50    1.40    --  102.12 -57.00   0.00   54
 14  \w     26.00  52.00   0.50    1.40    --  102.12 -38.00 -60.00   52
 15  \w     42.00  67.00   0.50    1.40    --  102.12 -57.00 -90.00   50
 16  \w     44.00  69.00   0.50    1.40    --  102.12 -57.00-150.00   50
 17  \w     49.00  97.00   0.50    1.40    --  102.12 -77.00-180.00   96
 18  \w     29.00  78.00   0.50    1.40    --  102.12 -57.00-180.00   98
 19  \w     25.00  50.00   0.50    1.40    --  102.12 -38.00  90.00   50
 20  \w     41.00 107.00   0.50    1.40    --  102.12 -84.00 119.00  132
 21  \w     54.00  80.00   0.50    0.40    --   51.89 -84.00 119.00   52
 22  \w     -9.00  31.00   0.50    0.40    --   51.89 -84.00 119.00   80
 23  \w   -120.00 -74.00   0.50    0.40    --  -51.70-125.00  90.00   92
 24  \w   -120.00 -80.00   0.50    0.40    --  -51.70-125.00  60.00   80
 25  \w   -111.00 -79.00   0.50    1.40    --  -87.58 -84.00 119.00   64
 26  \w   -152.00-117.00   0.50    1.40    --  -87.58 -84.00 119.00   70
 27  \w   -119.00 -74.00   0.50    0.40    --  -51.70-125.00 -90.00   90
 28  \w    122.00 147.00   0.50    1.40    --  102.12  76.00 131.00   50
 29  \w    -27.00  23.00   0.50    0.40    --  -51.89  38.00  90.00  100
 30  \w    101.00 126.00   0.50    0.40    --   52.14  57.00 -30.00   50
 31  \w     41.00  93.00   0.50    0.40    --   52.14  57.00 -30.00  104
 32  \w   -100.00 -75.00   0.50    1.40    --  -87.58-125.00 -30.00   50
 33  \w    -50.00 -17.00   0.50    1.40    --  -87.58  57.00  60.00   66
 34  \w   -153.00-124.00   0.50    1.40    --  -87.58-125.00 -30.00   58
 35  \w     56.00 109.00   0.50    1.40    --   94.00-113.00  45.25  106
 36  \w     59.00 121.00   0.50    1.40    --   98.00-137.00  12.08  124
 37  \w     78.00 104.00   0.50    1.40    --  102.12 -99.00 120.00   52
 38  \w     80.00 106.00   0.50    1.40    --  102.12 -99.00-180.00   52
 39  \w     59.00  85.00   0.50    1.40    --  102.12-125.00 -60.00   52
 40  \w     43.00  74.00   0.50    1.40    --  102.12 -99.00 120.00   62
 41  \w     59.00 106.00   0.50    1.40    --  102.12 -99.00  90.00   94
 42  \w    133.00 173.00   0.50    1.40    --  102.12  19.00 120.00   80
 43  \w     26.00  52.00   0.50    1.40    --  102.12 -38.00   0.00   52
 44  \w     81.00 106.00   0.50    1.40    --  102.12 -99.00-120.00   50
 45  \w     71.00 100.00   0.50    1.40    --  102.12 -99.00   0.00   58
 46  \w     76.00 102.00   0.50    1.40    --  102.12 -99.00-150.00   52
 47  \w     37.00  63.00   0.50    1.40    --  102.12 -57.00 -60.00   52
 48  \w     49.00  75.00   0.50    1.40    --  102.12 -99.00  30.00   52
 49  \w     80.00 106.00   0.50    1.40    --  102.12 -99.00  30.00   52
 50  \w     33.00  68.00   0.50    1.40    --  102.12-125.00 -30.00   70
 51  \w     74.00 106.00   0.50    1.40    --  102.12-125.00 -30.00   64
 52  \w    138.00 164.00   0.50    1.40    --  102.12  77.00   0.00   52
 53  \w     25.00  50.00   0.50    1.40    --  102.12 -38.00 -30.00   50
 54  \w     26.00  51.00   0.50    1.40    --  102.12 -38.00 -90.00   50
;
_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      -0.2382010000
_diffrn_orient_matrix_UB_12      -0.0344739000
_diffrn_orient_matrix_UB_13      0.0270770000
_diffrn_orient_matrix_UB_21      0.0026037000
_diffrn_orient_matrix_UB_22      0.1033439000
_diffrn_orient_matrix_UB_23      0.0687155000
_diffrn_orient_matrix_UB_31      -0.1285005000
_diffrn_orient_matrix_UB_32      0.0649397000
_diffrn_orient_matrix_UB_33      -0.0496710000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18171
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.496
_diffrn_reflns_theta_min         2.553
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.706
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.452
_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    2.128
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene/pentane'
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.008
_refine_diff_density_max         1.912
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0243P)^2^+7.0258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4271
_reflns_number_total             5044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00441h2.cif
_cod_data_source_block           1_Benzene
_cod_depositor_comments
'Adding full bibliography for 7248652--7248666.cif.'
_cod_database_code               7248658
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.898
_shelx_estimated_absorpt_t_min   0.277
_diffrn_oxdiff_digest_frames
;
014cd19d042dd1f6fee729ab7e624cd67c0395231d6
;
_diffrn_oxdiff_digest_hkl
;
01fc4b5cdac3e41c132ae0e7a53e46a7b42dd6
;
_reflns_odcompleteness_completeness 99.49
_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:
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105), C106(H106),
 C111(H111), C112(H112), C113(H113), C114(H114), C115(H115), C116(H116)
;
_shelx_res_checksum              87862
_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 1.249
_oxdiff_exptl_absorpt_empirical_full_min 0.708