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_7248656
_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         'C15 H10 Ag F5 O2'
_chemical_formula_sum            'C15 H10 Ag F5 O2'
_chemical_formula_weight         425.10
_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             2023-11-08
_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                 97.036(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.69500(10)
_cell_length_b                   17.0008(3)
_cell_length_c                   14.7939(3)
_cell_measurement_reflns_used    9567
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.2570
_cell_measurement_theta_min      3.9660
_cell_volume                     1421.55(5)
_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      120.00(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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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    -37.00  -5.00   0.50    0.10    --  -89.36  45.00 -90.00   64
  2  \w    -51.00  -7.00   0.50    0.10    --  -89.36  55.00  -6.00   88
  3  \w    -37.00  -5.00   0.50    0.10    --  -89.36  45.00  60.00   64
  4  \w    -37.00  -5.00   0.50    0.10    --  -89.36  45.00  90.00   64
  5  \w    -37.00  -5.00   0.50    0.10    --  -89.36  45.00 120.00   64
  6  \w    -37.00  -5.00   0.50    0.10    --  -89.36  45.00 150.00   64
  7  \w    -37.00  -5.00   0.50    0.10    --  -89.36  45.00-180.00   64
  8  \w     -4.00  45.00   0.50    0.05    --  -41.67  19.00 -30.00   98
  9  \w     -4.00  45.00   0.50    0.05    --  -41.67  19.00 -90.00   98
 10  \w    -51.00  40.00   0.50    0.05    --  -41.67  55.00  -6.00  182
 11  \w     -4.00  45.00   0.50    0.05    --  -41.67  19.00  60.00   98
 12  \w     -4.00  45.00   0.50    0.05    --  -41.67  19.00 120.00   98
 13  \w      5.00 116.00   0.50    0.05    --   42.36  77.00  60.00  222
 14  \w     82.00 176.00   0.50    0.10    --  113.01  61.00 -90.00  188
 15  \w     87.00 176.00   0.50    0.10    --  113.01  45.00 -60.00  178
 16  \w     84.00 176.00   0.50    0.10    --  113.01  55.00  -6.00  184
 17  \w     13.00 124.00   0.50    0.05    --   42.36  55.00  -6.00  222
 18  \w     32.00 105.00   0.50    0.10    --  113.01 -95.00-180.00  146
 19  \w     32.00 105.00   0.50    0.10    --  113.01 -95.00-120.00  146
 20  \w     46.00 129.00   0.50    0.05    --   42.36-178.00 -90.00  166
 21  \w     33.00 111.00   0.50    0.10    --  113.01-125.00 150.00  156
 22  \w     33.00  86.00   0.50    0.10    --  113.01 -61.00  60.00  106
 23  \w     33.00  86.00   0.50    0.10    --  113.01 -61.00 120.00  106
 24  \w     33.00  86.00   0.50    0.10    --  113.01 -61.00 -60.00  106
 25  \w     33.00  86.00   0.50    0.10    --  113.01 -61.00-120.00  106
 26  \w     31.00  76.00   0.50    0.10    --  113.01 -55.00-149.00   90
 27  \w     33.00  86.00   0.50    0.10    --  113.01 -61.00-180.00  106
 28  \w     28.00  62.00   0.50    0.10    --  113.01 -45.00-120.00   68
 29  \w    -45.00  29.00   0.50    0.05    --   42.36 -19.00  60.00  148
 30  \w     28.00  62.00   0.50    0.10    --  113.01 -45.00 150.00   68
 31  \w     28.00  62.00   0.50    0.10    --  113.01 -45.00  90.00   68
 32  \w     28.00  62.00   0.50    0.10    --  113.01 -45.00  60.00   68
 33  \w    -39.00  72.00   0.50    0.05    --   42.36 -55.00-149.00  222
 34  \w   -123.00 -12.00   0.50    0.05    --  -41.67 -55.00-149.00  222
 35  \w   -171.00 -60.00   0.50    0.10    --  -89.36 -55.00-149.00  222
 36  \w   -169.00 -74.00   0.50    0.10    --  -89.36-125.00-180.00  190
 37  \w   -115.00  -4.00   0.50    0.05    --  -41.67 -77.00 120.00  222
;
_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      -0.2697210000
_diffrn_orient_matrix_UB_12      0.0130474000
_diffrn_orient_matrix_UB_13      -0.0105477000
_diffrn_orient_matrix_UB_21      -0.0298015000
_diffrn_orient_matrix_UB_22      -0.0584070000
_diffrn_orient_matrix_UB_23      -0.0801338000
_diffrn_orient_matrix_UB_31      -0.0260399000
_diffrn_orient_matrix_UB_32      -0.0681239000
_diffrn_orient_matrix_UB_33      0.0667639000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17363
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_min         3.978
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.002
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.162
_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    1.986
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: p-xylene/pentane'
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.9506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2660
_reflns_number_total             2902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00441h2.cif
_cod_data_source_block           1_pXylene
_cod_depositor_comments
'Adding full bibliography for 7248652--7248666.cif.'
_cod_database_code               7248656
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.822
_shelx_estimated_absorpt_t_min   0.119
_diffrn_oxdiff_digest_frames
;
01c0c8cffd0ba0c9bce91114ead3f636c8047720723
;
_diffrn_oxdiff_digest_hkl
;
01e3581cbe6df55a1ad509935070437c87b7ac
;
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C105(H105), C106(H106)
2.b Idealised Me refined as rotating group:
 C107(H10A,H10B,H10C), C108(H10D,H10E,H10F)
;
_shelx_res_checksum              32363
_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 1.316
_oxdiff_exptl_absorpt_empirical_full_min 0.777