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_7248666
_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         'C14 Ag2 F10 O4, C12 H10 O'
_chemical_formula_sum            'C26 H10 Ag2 F10 O5'
_chemical_formula_weight         808.08
_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             2023-10-20
_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                 103.760(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6080(4)
_cell_length_b                   9.2325(2)
_cell_length_c                   18.5937(4)
_cell_measurement_reflns_used    8026
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      74.6810
_cell_measurement_theta_min      3.4590
_cell_volume                     2435.73(10)
_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 0.999
_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     71.00  96.00   0.50    1.20    --  102.12 -99.00 -60.00   50
  2  \w     -8.00  21.00   0.50    0.40    --  -51.89  59.00  93.00   58
  3  \w    -57.00 -31.00   0.50    1.20    --  -87.58  59.00  93.00   52
  4  \w    -54.00 -13.00   0.50    1.20    --  -87.58  57.00  30.00   82
  5  \w     -3.00  23.00   0.50    0.40    --  -51.89  19.00  90.00   52
  6  \w    -27.00  24.00   0.50    0.40    --  -51.89  38.00-150.00  102
  7  \w     -3.00  25.00   0.50    0.40    --  -51.89  19.00-180.00   56
  8  \w    -53.00 -13.00   0.50    1.20    --  -87.58  57.00-180.00   80
  9  \w   -118.00 -71.00   0.50    1.20    --  -87.58 -59.00 -46.00   94
 10  \w   -119.00 -89.00   0.50    0.40    --  -51.89 -59.00 -46.00   60
 11  \w   -148.00-123.00   0.50    1.20    --  -87.58 -59.00 -46.00   50
 12  \w   -151.00-124.00   0.50    1.20    --  -87.58 -99.00  90.00   54
 13  \w   -120.00 -88.00   0.50    1.20    --  -87.58 -99.00  90.00   64
 14  \w     42.00  68.00   0.50    0.40    --   51.89  59.00  93.00   52
 15  \w     93.00 125.00   0.50    0.40    --   51.89  59.00  93.00   64
 16  \w    116.00 145.00   0.50    1.20    --  102.12  59.00  93.00   58
 17  \w    148.00 174.00   0.50    1.20    --  102.12  19.00  60.00   52
 18  \w     79.00 123.00   0.50    1.20    --  102.12  19.00  60.00   88
 19  \w     67.00 172.00   0.50    1.20    --  102.12  19.00-120.00  210
 20  \w     26.00  51.00   0.50    1.20    --  102.12 -38.00-150.00   50
 21  \w     44.00  79.00   0.50    1.20    --  102.12 -57.00-180.00   70
 22  \w    -17.00  57.00   0.50    0.40    --   51.89 -59.00 -46.00  148
 23  \w     29.00  72.00   0.50    1.20    --  102.12 -57.00  30.00   86
 24  \w     40.00  70.00   0.50    1.20    --  102.12 -57.00   0.00   60
 25  \w     29.00  58.00   0.50    1.20    --  102.12 -59.00 -46.00   58
 26  \w     42.00  67.00   0.50    1.20    --  102.12 -57.00-150.00   50
 27  \w     25.00  51.00   0.50    1.20    --  102.12 -38.00-120.00   52
 28  \w     42.00  75.00   0.50    1.20    --  102.12 -57.00 -90.00   66
 29  \w     25.00  50.00   0.50    1.20    --  102.12 -38.00 -90.00   50
 30  \w     36.00  72.00   0.50    1.20    --  102.12 -57.00 -30.00   72
 31  \w     27.00  52.00   0.50    1.20    --  102.12 -38.00  30.00   50
 32  \w     27.00  52.00   0.50    1.20    --  102.12 -38.00  90.00   50
 33  \w     25.00  50.00   0.50    1.20    --  102.12 -38.00  60.00   50
 34  \w     27.00  52.00   0.50    1.20    --  102.12 -38.00 120.00   50
 35  \w     40.00  68.00   0.50    1.20    --  102.12 -57.00 150.00   56
;
_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      0.0012552000
_diffrn_orient_matrix_UB_12      0.1074898000
_diffrn_orient_matrix_UB_13      -0.0631390000
_diffrn_orient_matrix_UB_21      0.1008515000
_diffrn_orient_matrix_UB_22      0.0461169000
_diffrn_orient_matrix_UB_23      0.0393177000
_diffrn_orient_matrix_UB_31      0.0401943000
_diffrn_orient_matrix_UB_32      -0.1190298000
_diffrn_orient_matrix_UB_33      -0.0417674000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21580
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.489
_diffrn_reflns_theta_min         3.474
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.999
_exptl_absorpt_correction_T_max  0.84608
_exptl_absorpt_correction_T_min  0.84372
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
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    2.204
_exptl_crystal_description       needle
_exptl_crystal_F_000             1560
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diphenyl ether/pentane (at 303 Kelvin)'
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.014
_exptl_crystal_size_rad          0.016
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0345P)^2^+3.6299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4086
_reflns_number_total             4976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00441h2.cif
_cod_data_source_block           1_Ph2O
_cod_depositor_comments
'Adding full bibliography for 7248652--7248666.cif.'
_cod_database_code               7248666
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.828
_shelx_estimated_absorpt_t_min   0.473
_diffrn_oxdiff_digest_frames
;
017f4026392446966c76f3c313c52913e702396d252
;
_diffrn_oxdiff_digest_hkl
;
01dcdef9deecfba09a439d82c6e71b8235ab9a
;
_reflns_odcompleteness_completeness 99.91
_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:
 C103(H103), C104(H104), C105(H105), C106(H106), C107(H107), C109(H109),
 C110(H110), C111(H111), C112(H112), C113(H113)
;
_shelx_res_checksum              96346
_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 1.227
_oxdiff_exptl_absorpt_empirical_full_min 0.839