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_7248661
_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_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_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