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#$Date: 2023-05-05 01:59:07 +0200 (Fri 05 de May de 2023) $
#$Revision: 283013 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/13/7131328.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_7131328
loop_
_publ_author_name
'Joven-Sancho, Daniel'
'Demonti, Luca'
'Martín, Antonio'
'Saffon-Merceron, Nathalie'
'Nebra, Noel'
'Baya, Miguel'
'Menjón, Babil'
_publ_section_title
;
 Electrophilicity of neutral square-planar organosilver(III) compounds.
;
_journal_issue                   28
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4166
_journal_page_last               4168
_journal_paper_doi               10.1039/d3cc00493g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C5 H3 Ag F9 N'
_chemical_formula_sum            'C5 H3 Ag F9 N'
_chemical_formula_weight         355.95
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-16 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.6448(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.92736(15)
_cell_length_b                   6.85921(13)
_cell_length_c                   17.8681(4)
_cell_measurement_reflns_used    10677
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2110
_cell_measurement_theta_min      3.0340
_cell_volume                     951.59(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17583
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         3.078
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    2.485
_exptl_crystal_description       irregular
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0241P)²+0.8031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2132
_reflns_number_total             2191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00493g3.cif
_cod_data_source_block           1_AMT1205
_cod_depositor_comments
'Adding full bibliography for 7131328--7131334.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7131328
_shelx_shelxl_version_number     2014/7
_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.
;
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
Ag Ag 0.35496(2) 0.97717(2) 0.87432(2) 0.01413(6) Uani 1 1 d . . . . .
F1 F 0.1704(2) 0.8588(2) 0.99778(9) 0.0527(4) Uani 1 1 d . . . . .
F2 F 0.43415(17) 0.7750(2) 1.01679(7) 0.0372(3) Uani 1 1 d . . . . .
F3 F 0.24655(18) 0.61785(18) 0.93696(7) 0.0344(3) Uani 1 1 d . . . . .
F4 F -0.00483(16) 0.99463(18) 0.85987(9) 0.0343(3) Uani 1 1 d . . . . .
F5 F 0.12578(16) 1.22740(19) 0.92887(8) 0.0335(3) Uani 1 1 d . . . . .
F6 F 0.08532(16) 1.2412(2) 0.80675(8) 0.0381(3) Uani 1 1 d . . . . .
F7 F 0.59626(15) 1.14434(19) 0.79119(7) 0.0292(3) Uani 1 1 d . . . . .
F8 F 0.33895(16) 1.16515(18) 0.72454(6) 0.0287(3) Uani 1 1 d . . . . .
F9 F 0.42412(15) 1.36173(16) 0.81857(7) 0.0268(2) Uani 1 1 d . . . . .
N N 0.5739(2) 0.8042(2) 0.87882(9) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.2917(3) 0.7984(3) 0.96081(11) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.1255(2) 1.1216(3) 0.86652(11) 0.0222(4) Uani 1 1 d . . . . .
C3 C 0.4299(2) 1.1743(3) 0.79685(10) 0.0184(4) Uani 1 1 d . . . . .
C4 C 0.6819(2) 0.6952(3) 0.88071(10) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.8199(3) 0.5555(3) 0.88349(14) 0.0276(4) Uani 1 1 d . . . . .
H5A H 0.8885 0.5489 0.9356 0.041 Uiso 1 1 calc R U . . .
H5B H 0.8936 0.5962 0.8484 0.041 Uiso 1 1 calc R U . . .
H5C H 0.7711 0.4268 0.8683 0.041 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
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
C2 Ag N 174.12(7) . . ?
C2 Ag C3 90.53(7) . . ?
N Ag C3 92.71(7) . . ?
C2 Ag C1 89.54(8) . . ?
N Ag C1 87.72(7) . . ?
C3 Ag C1 174.27(7) . . ?
C4 N Ag 173.22(16) . . ?
F3 C1 F1 105.74(17) . . ?
F3 C1 F2 104.77(16) . . ?
F1 C1 F2 104.28(16) . . ?
F3 C1 Ag 113.16(12) . . ?
F1 C1 Ag 118.85(14) . . ?
F2 C1 Ag 108.84(12) . . ?
F5 C2 F6 107.17(16) . . ?
F5 C2 F4 107.47(16) . . ?
F6 C2 F4 105.89(16) . . ?
F5 C2 Ag 110.82(13) . . ?
F6 C2 Ag 114.64(13) . . ?
F4 C2 Ag 110.49(12) . . ?
F9 C3 F8 106.13(14) . . ?
F9 C3 F7 104.84(15) . . ?
F8 C3 F7 105.15(14) . . ?
F9 C3 Ag 113.15(12) . . ?
F8 C3 Ag 115.66(12) . . ?
F7 C3 Ag 111.04(11) . . ?
N C4 C5 179.7(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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
Ag C2 2.0510(18) . ?
Ag N 2.0905(16) . ?
Ag C3 2.1046(18) . ?
Ag C1 2.1108(19) . ?
F1 C1 1.338(2) . ?
F2 C1 1.358(2) . ?
F3 C1 1.335(2) . ?
F4 C2 1.338(2) . ?
F5 C2 1.329(2) . ?
F6 C2 1.333(2) . ?
F7 C3 1.358(2) . ?
F8 C3 1.348(2) . ?
F9 C3 1.347(2) . ?
N C4 1.132(2) . ?
C4 C5 1.448(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
