#------------------------------------------------------------------------------
#$Date: 2023-05-05 01:59:07 +0200 (Fri 05 de May de 2023) $
#$Revision: 283013 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/13/7131329.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_7131329
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         'C10 H10 Ag F9 N2'
_chemical_formula_sum            'C10 H10 Ag F9 N2'
_chemical_formula_weight         437.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-16 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.858(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.00405(14)
_cell_length_b                   22.1354(6)
_cell_length_c                   12.4017(4)
_cell_measurement_reflns_used    5047
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9600
_cell_measurement_theta_min      3.2080
_cell_volume                     1370.58(7)
_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-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.865
_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  0.0354
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11462
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         3.215
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68137
_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            'clear colourless'
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0299
_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)+(0.0178P)²+2.5367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2400
_reflns_number_total             2955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00493g3.cif
_cod_data_source_block           3_AMT1228
_cod_depositor_comments
'Adding full bibliography for 7131328--7131334.cif.'
_cod_original_cell_volume        1370.59(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131329
_shelx_shelxl_version_number     2018/3
_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.17359(5) 0.35672(2) 0.37820(2) 0.01530(8) Uani 1 1 d . . . . .
F1 F 0.4795(6) 0.44215(13) 0.2462(2) 0.0593(8) Uani 1 1 d . . . . .
F2 F 0.3208(4) 0.48286(9) 0.3837(2) 0.0393(6) Uani 1 1 d . . . . .
F3 F 0.6607(4) 0.42487(10) 0.4022(2) 0.0376(6) Uani 1 1 d . . . . .
F4 F 0.0201(5) 0.39983(11) 0.16654(18) 0.0428(6) Uani 1 1 d . . . . .
F5 F 0.2842(4) 0.32309(12) 0.16651(18) 0.0416(6) Uani 1 1 d . . . . .
F6 F -0.1321(4) 0.31184(11) 0.18975(17) 0.0386(6) Uani 1 1 d . . . . .
F7 F -0.3186(4) 0.28500(9) 0.38369(17) 0.0244(4) Uani 1 1 d . . . . .
F8 F 0.0228(4) 0.23095(9) 0.3481(2) 0.0364(6) Uani 1 1 d . . . . .
F9 F -0.0273(5) 0.26055(10) 0.51024(19) 0.0403(6) Uani 1 1 d . . . . .
N1 N 0.2509(6) 0.37212(12) 0.5443(2) 0.0194(6) Uani 1 1 d . . . . .
N2 N 0.3765(6) 0.40635(13) 0.8754(2) 0.0233(7) Uani 1 1 d . . . . .
C1 C 0.4186(7) 0.43078(16) 0.3479(3) 0.0221(8) Uani 1 1 d . . . . .
C2 C 0.0798(7) 0.34651(17) 0.2156(3) 0.0265(9) Uani 1 1 d . . . . .
C3 C -0.0494(7) 0.27925(16) 0.4067(3) 0.0234(8) Uani 1 1 d . . . . .
C4 C 0.1259(7) 0.41764(15) 0.5927(3) 0.0198(7) Uani 1 1 d . . . . .
H4 H 0.008020 0.442622 0.549188 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1590(7) 0.42988(15) 0.7005(3) 0.0206(8) Uani 1 1 d . . . . .
H5 H 0.062643 0.462171 0.730111 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3358(7) 0.39478(15) 0.7682(3) 0.0190(7) Uani 1 1 d . . . . .
C7 C 0.4653(7) 0.34693(15) 0.7172(3) 0.0224(8) Uani 1 1 d . . . . .
H7 H 0.585058 0.321240 0.758363 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4185(7) 0.33755(16) 0.6086(3) 0.0224(8) Uani 1 1 d . . . . .
H8 H 0.508383 0.305046 0.576523 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5451(8) 0.36688(16) 0.9447(3) 0.0273(9) Uani 1 1 d . . . . .
H9A H 0.719383 0.362037 0.914115 0.041 Uiso 1 1 calc R U . . .
H9B H 0.458850 0.327313 0.949578 0.041 Uiso 1 1 calc R U . . .
H9C H 0.570523 0.384694 1.016960 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2269(8) 0.45418(17) 0.9248(3) 0.0288(9) Uani 1 1 d . . . . .
H10A H 0.264634 0.492864 0.890522 0.043 Uiso 1 1 calc R U . . .
H10B H 0.280635 0.456372 1.002167 0.043 Uiso 1 1 calc R U . . .
H10C H 0.034759 0.445511 0.915007 0.043 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'
H H 0.0000 0.0000 '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'
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 C3 89.22(15) . . ?
C2 Ag C1 90.43(14) . . ?
C3 Ag C1 176.25(14) . . ?
C2 Ag N1 176.07(13) . . ?
C3 Ag N1 91.87(13) . . ?
C1 Ag N1 88.73(12) . . ?
C4 N1 C8 116.6(3) . . ?
C4 N1 Ag 119.9(2) . . ?
C8 N1 Ag 123.5(2) . . ?
C6 N2 C9 120.6(3) . . ?
C6 N2 C10 120.2(3) . . ?
C9 N2 C10 118.8(3) . . ?
F2 C1 F1 105.2(3) . . ?
F2 C1 F3 104.6(3) . . ?
F1 C1 F3 103.6(3) . . ?
F2 C1 Ag 112.5(2) . . ?
F1 C1 Ag 119.2(2) . . ?
F3 C1 Ag 110.5(2) . . ?
F5 C2 F6 106.8(3) . . ?
F5 C2 F4 106.7(3) . . ?
F6 C2 F4 104.3(3) . . ?
F5 C2 Ag 111.1(2) . . ?
F6 C2 Ag 115.2(2) . . ?
F4 C2 Ag 112.0(2) . . ?
F9 C3 F8 105.2(3) . . ?
F9 C3 F7 104.1(3) . . ?
F8 C3 F7 104.8(3) . . ?
F9 C3 Ag 113.8(2) . . ?
F8 C3 Ag 113.1(2) . . ?
F7 C3 Ag 114.8(2) . . ?
N1 C4 C5 123.8(3) . . ?
N1 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N2 C6 C5 121.8(3) . . ?
N2 C6 C7 122.5(3) . . ?
C5 C6 C7 115.7(3) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
N1 C8 C7 123.5(3) . . ?
N1 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 2.052(4) . ?
Ag C3 2.089(4) . ?
Ag C1 2.096(3) . ?
Ag N1 2.098(3) . ?
F1 C1 1.341(4) . ?
F2 C1 1.340(4) . ?
F3 C1 1.352(4) . ?
F4 C2 1.352(4) . ?
F5 C2 1.330(4) . ?
F6 C2 1.331(4) . ?
F7 C3 1.364(4) . ?
F8 C3 1.356(4) . ?
F9 C3 1.347(4) . ?
N1 C4 1.348(4) . ?
N1 C8 1.355(4) . ?
N2 C6 1.355(4) . ?
N2 C9 1.455(4) . ?
N2 C10 1.456(4) . ?
C4 C5 1.363(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(5) . ?
C7 C8 1.367(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
