#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:35:15 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248665.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248665
loop_
_publ_author_name
'Ward, Jas S.'
_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 H5 Ag2 F5 O4'
_chemical_formula_sum            'C14 H5 Ag2 F5 O4'
_chemical_formula_weight         547.92
_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             2023-10-25
_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                 93.837(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9141(3)
_cell_length_b                   5.5610(2)
_cell_length_c                   37.1068(11)
_cell_measurement_reflns_used    5182
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.7990
_cell_measurement_theta_min      2.3800
_cell_volume                     1423.53(9)
_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 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -15.00   0.50    0.80    --  -51.51 129.00  38.00  184
  2  ω   -122.00 -62.00   0.50    0.80    --  -51.51-142.00 153.00  120
  3  ω   -123.00 -71.00   0.50    0.80    --  -51.51-129.00 -34.00  104
  4  ω     22.00 107.00   0.50    0.80    --   51.89-129.00 -34.00  170
  5  ω   -159.00 -71.00   0.50    3.20    --  -87.61-129.00 -34.00  176
  6  ω   -115.00 -19.00   0.50    3.20    --  -87.61 129.00  38.00  192
  7  ω   -110.00 -76.00   0.50    3.20    --  -87.61-142.00 153.00   68
  8  ω   -123.00 -67.00   0.50    3.20    --  -87.61 142.00-149.00  112
  9  ω     54.00  79.00   0.50    3.20    --  102.08-142.00 153.00   50
 10  ω    103.00 161.00   0.50    3.20    --  102.08 142.00-149.00  116
 11  ω     45.00  78.00   0.50    3.20    --  102.08-129.00 -34.00   66
 12  ω     -3.00  22.00   0.50    0.80    --  -51.51  19.00 -30.00   50
 13  ω     -2.00  23.00   0.50    0.80    --  -51.51  19.00-120.00   50
 14  ω   -141.00 -52.00   0.50    0.80    --  -70.00 -68.00 -20.31  178
 15  ω    -54.00 -20.00   0.50    3.20    --  -87.61  57.00-180.00   68
 16  ω    -54.00 -29.00   0.50    3.20    --  -87.61  57.00  30.00   50
 17  ω   -156.00-127.00   0.50    3.20    --  -95.50 -90.00  70.97   58
 18  ω     88.00 169.00   0.50    3.20    --  102.08  38.00 -90.00  162
 19  ω     37.00 102.00   0.50    3.20    --  102.08 -99.00 -30.00  130
 20  ω     25.00  52.00   0.50    3.20    --  102.08 -38.00-180.00   54
 21  ω    133.00 175.00   0.50    3.20    --  102.08  38.00  30.00   84
 22  ω     80.00 106.00   0.50    3.20    --  102.08 -99.00  60.00   52
 23  ω     90.00 125.00   0.50    3.20    --  102.08  38.00  30.00   70
 24  ω     76.00 104.00   0.50    3.20    --  102.08 -99.00 150.00   56
 25  ω     41.00  77.00   0.50    3.20    --  102.08 -77.00 -30.00   72
 26  ω     89.00 127.00   0.50    3.20    --  102.08 -77.00 -30.00   76
 27  ω     38.00  65.00   0.50    3.20    --  102.08 -99.00 150.00   54
 28  ω     42.00 106.00   0.50    3.20    --  102.08 -99.00 -90.00  128
 29  ω     56.00 104.00   0.50    3.20    --  102.08 -99.00  30.00   96
 30  ω     25.00  50.00   0.50    3.20    --  102.08 -38.00  90.00   50
 31  ω     25.00  52.00   0.50    3.20    --  102.08 -38.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0002271000
_diffrn_orient_matrix_UB_12      -0.2764383000
_diffrn_orient_matrix_UB_13      -0.0024460000
_diffrn_orient_matrix_UB_21      -0.1756599000
_diffrn_orient_matrix_UB_22      -0.0101727000
_diffrn_orient_matrix_UB_23      0.0233867000
_diffrn_orient_matrix_UB_31      -0.1379276000
_diffrn_orient_matrix_UB_32      0.0127695000
_diffrn_orient_matrix_UB_33      -0.0343458000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            14758
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_min         2.387
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    22.864
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.240
_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    2.557
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dibenzyl ether/pentane'
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.009
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0470
_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/[σ²(Fo²)+(0.0604P)²+5.7349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2336
_reflns_number_total             2894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00441h2.cif
_cod_data_source_block           1_AgBenzoate
_cod_depositor_comments
'Adding full bibliography for 7248652--7248666.cif.'
_cod_database_code               7248665
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.821
_shelx_estimated_absorpt_t_min   0.114
_diffrn_oxdiff_digest_frames
;
017e572b6600bb1bf48c2dab0faa973b24029508db6
;
_diffrn_oxdiff_digest_hkl
;
014f5c7372f520ff27ae6e85869923af08707f
;
_reflns_odcompleteness_completeness 99.63
_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:
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
;
_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 1.490
_oxdiff_exptl_absorpt_empirical_full_min 0.620
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.61721(8) 0.48146(10) 0.54227(2) 0.04021(17) Uani 1 1 d . . . . .
Ag2 Ag 0.70401(10) 0.90079(10) 0.58315(2) 0.0500(2) Uani 1 1 d . . . . .
F20 F 0.9351(7) 0.1075(10) 0.65228(12) 0.0627(13) Uani 1 1 d . . . . .
F21 F 0.8897(9) -0.1860(11) 0.70878(13) 0.0736(15) Uani 1 1 d . . . . .
F22 F 0.5671(9) -0.1547(12) 0.74609(14) 0.0812(17) Uani 1 1 d . . . . .
F23 F 0.2921(9) 0.1801(15) 0.72793(16) 0.094(2) Uani 1 1 d . . . . .
F24 F 0.3382(8) 0.4802(12) 0.67199(14) 0.0773(17) Uani 1 1 d . . . . .
O11 O 0.6591(8) 0.3323(10) 0.59801(12) 0.0465(12) Uani 1 1 d . . . . .
O13 O 0.6579(8) 0.6728(10) 0.63002(13) 0.0487(13) Uani 1 1 d . . . . .
O31 O 0.6479(6) 0.7390(9) 0.49771(11) 0.0355(10) Uani 1 1 d . . . . .
O33 O 0.7546(7) 1.0588(9) 0.52999(12) 0.0383(11) Uani 1 1 d . . . . .
C12 C 0.6541(11) 0.4504(13) 0.62667(18) 0.0400(16) Uani 1 1 d . . . . .
C14 C 0.6360(12) 0.3017(14) 0.66057(17) 0.0429(17) Uani 1 1 d . . . . .
C15 C 0.7731(13) 0.1322(16) 0.67076(19) 0.0494(19) Uani 1 1 d . . . . .
C16 C 0.7531(14) -0.0244(16) 0.6998(2) 0.055(2) Uani 1 1 d . . . . .
C17 C 0.5894(15) -0.0075(18) 0.7185(2) 0.061(2) Uani 1 1 d . . . . .
C18 C 0.4515(13) 0.166(2) 0.7094(2) 0.061(2) Uani 1 1 d . . . . .
C19 C 0.4765(13) 0.3147(18) 0.6808(2) 0.054(2) Uani 1 1 d . . . . .
C32 C 0.7167(9) 0.9477(13) 0.50054(17) 0.0354(15) Uani 1 1 d . . . . .
C34 C 0.7671(9) 1.0714(13) 0.46651(18) 0.0356(14) Uani 1 1 d . . . . .
C35 C 0.7232(11) 0.9695(15) 0.43285(18) 0.0417(16) Uani 1 1 d . . . . .
H35 H 0.6576 0.8194 0.4312 0.050 Uiso 1 1 calc R . . . .
C36 C 0.7740(11) 1.0838(18) 0.4016(2) 0.052(2) Uani 1 1 d . . . . .
H36 H 0.7433 1.0121 0.3787 0.062 Uiso 1 1 calc R . . . .
C37 C 0.8694(11) 1.3026(17) 0.4039(2) 0.052(2) Uani 1 1 d . . . . .
H37 H 0.9051 1.3798 0.3825 0.062 Uiso 1 1 calc R . . . .
C38 C 0.9133(10) 1.4100(15) 0.4371(2) 0.0452(17) Uani 1 1 d . . . . .
H38 H 0.9784 1.5605 0.4387 0.054 Uiso 1 1 calc R . . . .
C39 C 0.8602(10) 1.2929(14) 0.4682(2) 0.0404(16) Uani 1 1 d . . . . .
H39 H 0.8885 1.3663 0.4911 0.048 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 0 -11 0.0043
-4 0 11 0.0043
-3 0 -19 0.0040
3 0 19 0.0070
0 -4 -1 0.0846
0 4 1 0.0836
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Ag1 Ag2 78.41(14) . . ?
O11 Ag1 O31 113.48(18) . 3_666 ?
O11 Ag1 O33 78.41(17) . 1_545 ?
O31 Ag1 Ag2 144.66(11) 3_666 . ?
O31 Ag1 Ag2 80.73(12) . . ?
O31 Ag1 O11 157.35(18) . . ?
O31 Ag1 O31 88.74(16) . 3_666 ?
O31 Ag1 O33 113.74(16) . 1_545 ?
O33 Ag1 Ag2 141.02(11) 1_545 . ?
O33 Ag1 O31 73.92(15) 1_545 3_666 ?
O11 Ag2 Ag1 152.96(12) 1_565 . ?
O13 Ag2 Ag1 84.93(14) . . ?
O13 Ag2 O11 110.81(18) . 1_565 ?
O13 Ag2 O33 168.11(19) . . ?
O33 Ag2 Ag1 83.65(13) . . ?
O33 Ag2 O11 81.00(17) . 1_565 ?
Ag1 O11 Ag2 99.42(17) . 1_545 ?
C12 O11 Ag1 125.7(5) . . ?
C12 O11 Ag2 134.8(5) . 1_545 ?
C12 O13 Ag2 120.0(4) . . ?
Ag1 O31 Ag1 91.25(16) . 3_666 ?
C32 O31 Ag1 126.3(4) . . ?
C32 O31 Ag1 137.3(4) . 3_666 ?
Ag2 O33 Ag1 97.02(17) . 1_565 ?
C32 O33 Ag1 122.5(4) . 1_565 ?
C32 O33 Ag2 122.7(4) . . ?
O11 C12 C14 115.3(6) . . ?
O13 C12 O11 127.2(7) . . ?
O13 C12 C14 117.5(6) . . ?
C15 C14 C12 120.6(7) . . ?
C15 C14 C19 116.8(7) . . ?
C19 C14 C12 122.5(7) . . ?
F20 C15 C14 120.5(7) . . ?
F20 C15 C16 116.9(8) . . ?
C14 C15 C16 122.5(8) . . ?
F21 C16 C15 120.6(8) . . ?
F21 C16 C17 121.0(8) . . ?
C17 C16 C15 118.4(8) . . ?
F22 C17 C16 119.4(9) . . ?
F22 C17 C18 120.3(8) . . ?
C16 C17 C18 120.3(8) . . ?
F23 C18 C17 119.6(8) . . ?
F23 C18 C19 121.0(9) . . ?
C19 C18 C17 119.4(8) . . ?
F24 C19 C14 119.0(7) . . ?
F24 C19 C18 118.4(8) . . ?
C18 C19 C14 122.7(8) . . ?
O31 C32 O33 125.3(6) . . ?
O31 C32 C34 117.5(6) . . ?
O33 C32 C34 117.1(6) . . ?
C35 C34 C32 121.5(7) . . ?
C35 C34 C39 118.4(6) . . ?
C39 C34 C32 120.1(6) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(8) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(8) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(7) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.7(7) . . ?
C39 C38 H38 120.7 . . ?
C34 C39 C38 121.5(7) . . ?
C34 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.8245(8) . ?
Ag1 O11 2.229(5) . ?
Ag1 O31 2.208(5) . ?
Ag1 O31 2.589(4) 3_666 ?
Ag1 O33 2.587(5) 1_545 ?
Ag2 O11 2.486(5) 1_565 ?
Ag2 O13 2.193(5) . ?
Ag2 O33 2.209(5) . ?
F20 C15 1.359(9) . ?
F21 C16 1.330(10) . ?
F22 C17 1.328(9) . ?
F23 C18 1.340(10) . ?
F24 C19 1.351(10) . ?
O11 Ag2 2.486(5) 1_545 ?
O11 C12 1.252(8) . ?
O13 C12 1.243(9) . ?
O31 Ag1 2.588(4) 3_666 ?
O31 C32 1.256(8) . ?
O33 Ag1 2.587(5) 1_565 ?
O33 C32 1.268(8) . ?
C12 C14 1.518(10) . ?
C14 C15 1.372(11) . ?
C14 C19 1.375(11) . ?
C15 C16 1.398(11) . ?
C16 C17 1.371(13) . ?
C17 C18 1.382(14) . ?
C18 C19 1.367(12) . ?
C32 C34 1.499(9) . ?
C34 C35 1.387(10) . ?
C34 C39 1.389(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(10) . ?
C39 H39 0.9500 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.1463 0.1881 -10.6125 -0.0251 -0.9784 -0.2050
-4.1463 -0.1881 10.6125 0.0251 0.9784 0.2050
-2.5296 -0.0058 -18.9266 0.0473 0.0018 0.9989
2.5296 0.0058 18.9266 -0.0473 -0.0018 -0.9989
0.2617 -3.6038 -0.6796 0.9980 -0.0252 -0.0588
-0.2617 3.6038 0.6796 -0.9980 0.0252 0.0588
