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_7248657
_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         'C17 H6 Ag2 F10 O6, C14 Ag2 F10 O4'
_chemical_formula_sum            'C31 H6 Ag4 F20 O10'
_chemical_formula_weight         1349.84
_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             2023-11-16
_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                74.645(3)
_cell_angle_beta                 89.103(3)
_cell_angle_gamma                80.350(3)
_cell_formula_units_Z            2
_cell_length_a                   5.5552(2)
_cell_length_b                   16.0610(7)
_cell_length_c                   20.9338(6)
_cell_measurement_reflns_used    4642
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.2390
_cell_measurement_theta_min      3.1390
_cell_volume                     1774.79(12)
_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_temperature      120.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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    -22.00   4.00   0.50    0.40    --  -51.51  59.00 163.00   52
  2  \w   -104.00 -79.00   0.50    0.40    --  -51.51 -59.00  23.00   50
  3  \w     34.00 121.00   0.50    0.40    --   51.89  59.00 163.00  174
  4  \w    -21.00  58.00   0.50    0.40    --   51.89 -59.00  23.00  158
  5  \w   -161.00 -95.00   0.50    1.65    --  -87.58 -59.00  23.00  132
  6  \w    -56.00 -20.00   0.50    1.65    --  -87.58  59.00 163.00   72
  7  \w     95.00 175.00   0.50    1.65    --  102.12  59.00 163.00  160
  8  \w     32.00  58.00   0.50    1.65    --  102.12 -59.00  23.00   52
  9  \w     -3.00  23.00   0.50    0.40    --  -51.51  19.00 -30.00   52
 10  \w   -122.00 -76.00   0.50    0.40    --  -51.51-125.00 120.00   92
 11  \w     54.00 103.00   0.50    0.40    --   51.89-125.00-120.00   98
 12  \w    -55.00 -21.00   0.50    1.65    --  -87.58  77.00 -30.00   68
 13  \w   -141.00 -86.00   0.50    1.65    --  -87.58 -99.00 150.00  110
 14  \w    -92.00 -60.00   0.50    1.65    --  -87.58  77.00 -30.00   64
 15  \w   -132.00 -78.00   0.50    1.65    --  -87.58 -38.00  60.00  108
 16  \w    -53.00 -13.00   0.50    1.65    --  -87.58  57.00-120.00   80
 17  \w     26.00  51.00   0.50    1.65    --  102.12 -38.00-150.00   50
 18  \w     37.00  95.00   0.50    1.65    --  102.12 -77.00   0.00  116
 19  \w     52.00 104.00   0.50    1.65    --  102.12 -99.00 150.00  104
 20  \w     80.00 106.00   0.50    1.65    --  102.12 -99.00 -60.00   52
 21  \w     26.00  51.00   0.50    1.65    --  102.12 -38.00  90.00   50
 22  \w    130.00 163.00   0.50    1.65    --  102.12  19.00  30.00   66
 23  \w     82.00 130.00   0.50    1.65    --  102.12 125.00  30.00   96
 24  \w     81.00 106.00   0.50    1.65    --  102.12 -99.00-150.00   50
 25  \w     82.00 133.00   0.50    1.65    --  102.12 125.00  90.00  102
 26  \w     36.00  76.00   0.50    1.65    --  102.12 -99.00-150.00   80
 27  \w     60.00 105.00   0.50    1.65    --  102.12 -99.00-180.00   90
 28  \w    147.00 173.00   0.50    1.65    --  102.12 125.00  90.00   52
 29  \w    119.00 162.00   0.50    1.65    --  102.12  19.00 120.00   86
 30  \w     40.00 106.00   0.50    1.65    --  102.12 -99.00 120.00  132
 31  \w     32.00  86.00   0.50    1.65    --  102.12-125.00 -60.00  108
 32  \w     70.00 106.00   0.50    1.65    --  102.12 -99.00  60.00   72
 33  \w     32.00  68.00   0.50    1.65    --  102.12-125.00-150.00   72
 34  \w     47.00  75.00   0.50    1.65    --  102.12 -57.00 -90.00   56
 35  \w     25.00  50.00   0.50    1.65    --  102.12 -38.00  30.00   50
 36  \w     92.00 118.00   0.50    1.65    --  102.12  19.00  30.00   52
 37  \w     33.00  70.00   0.50    1.65    --  102.12-125.00 -90.00   74
 38  \w     35.00  79.00   0.50    1.65    --  102.12 -57.00  30.00   88
 39  \w     70.00 103.00   0.50    1.65    --  102.12  19.00 120.00   66
 40  \w     26.00  51.00   0.50    1.65    --  102.12 -38.00-180.00   50
 41  \w     57.00 104.00   0.50    1.65    --  102.12 -99.00-120.00   94
 42  \w     40.00 111.00   0.50    1.65    --  102.12-125.00 -30.00  142
 43  \w     27.00  52.00   0.50    1.65    --  102.12 -38.00 -90.00   50
 44  \w     41.00 107.00   0.50    1.65    --  107.25-105.00   4.27  132
;
_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      -0.2782603000
_diffrn_orient_matrix_UB_12      0.0028514000
_diffrn_orient_matrix_UB_13      -0.0030052000
_diffrn_orient_matrix_UB_21      -0.0315083000
_diffrn_orient_matrix_UB_22      0.0500582000
_diffrn_orient_matrix_UB_23      0.0538307000
_diffrn_orient_matrix_UB_31      -0.0279199000
_diffrn_orient_matrix_UB_32      0.0875972000
_diffrn_orient_matrix_UB_33      -0.0540621000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.479
_diffrn_reflns_theta_min         2.190
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.998
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    2.526
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methyl acetate/pentane'
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.007
_refine_diff_density_max         0.800
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0303P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4740
_reflns_number_total             7191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00441h2.cif
_cod_data_source_block           1_MeOAc
_cod_depositor_comments
'Adding full bibliography for 7248652--7248666.cif.'
_cod_database_code               7248657
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.878
_shelx_estimated_absorpt_t_min   0.260
_diffrn_oxdiff_digest_frames
;
017ad6d70c35dfe7c56a7c9213761cd3ab03754db65
;
_diffrn_oxdiff_digest_hkl
;
01c20e68cea893217da5fcbca26e766c0a4893
;
_reflns_odcompleteness_completeness 99.56
_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:
 C104(H10A,H10B,H10C), C105(H10D,H10E,H10F)
;
_shelx_res_checksum              4187
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   349
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.965
_oxdiff_exptl_absorpt_empirical_full_min 0.579