#------------------------------------------------------------------------------
#$Date: 2023-05-05 01:59:07 +0200 (Fri 05 de May de 2023) $
#$Revision: 283013 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/13/7131330.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_7131330
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_sum            'C10 H8 Ag F9 N2'
_chemical_formula_weight         435.05
_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_method           SHELXL-2018/3
_audit_update_record
;
2022-12-16 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.634(3)
_cell_angle_beta                 92.974(3)
_cell_angle_gamma                106.819(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1828(7)
_cell_length_b                   9.0235(7)
_cell_length_c                   10.0923(8)
_cell_measurement_reflns_used    5876
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.61
_cell_volume                     710.90(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25335
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         2.962
_diffrn_source                   'Fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0311
_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)+(0.0280P)²+0.4824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2993
_reflns_number_total             3528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00493g3.cif
_cod_data_source_block           2-NCMe_LD585_a
_cod_depositor_comments
'Adding full bibliography for 7131328--7131334.cif.'
_cod_database_code               7131330
_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. 
;
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.956
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.68109(3) 0.67288(3) 0.18938(2) 0.02385(7) Uani 1 1 d . . . . .
F1 F 0.3982(3) 0.4516(3) 0.2996(2) 0.0600(6) Uani 1 1 d . . . . .
F2 F 0.3238(3) 0.6451(3) 0.2359(3) 0.0624(7) Uani 1 1 d . . . . .
F3 F 0.3412(3) 0.4695(3) 0.0928(2) 0.0544(6) Uani 1 1 d . . . . .
F4 F 0.6075(4) 0.9565(3) 0.1547(2) 0.0697(8) Uani 1 1 d . . . . .
F5 F 0.4629(3) 0.7788(3) 0.0103(3) 0.0788(9) Uani 1 1 d . . . . .
F6 F 0.7217(3) 0.8891(3) -0.0126(2) 0.0596(6) Uani 1 1 d . . . . .
F7 F 0.9730(3) 0.9566(2) 0.1864(3) 0.0586(6) Uani 1 1 d . . . . .
F8 F 1.0132(3) 0.7620(3) 0.0780(3) 0.0666(7) Uani 1 1 d . . . . .
F9 F 1.0327(3) 0.7776(3) 0.2897(2) 0.0575(6) Uani 1 1 d . . . . .
N1 N 0.7648(3) 0.4912(3) 0.2711(2) 0.0266(5) Uani 1 1 d . . . . .
N2 N 0.6841(5) 0.8081(4) 0.4435(3) 0.0614(10) Uani 1 1 d . . . . .
C1 C 0.4208(4) 0.5526(4) 0.2037(3) 0.0345(7) Uani 1 1 d . . . . .
C2 C 0.6120(5) 0.8345(4) 0.0793(3) 0.0387(8) Uani 1 1 d . . . . .
C3 C 0.9386(4) 0.8014(4) 0.1832(3) 0.0355(7) Uani 1 1 d . . . . .
C4 C 0.8367(4) 0.4086(4) 0.1917(3) 0.0334(7) Uani 1 1 d . . . . .
H4 H 0.844347 0.429839 0.100487 0.040 Uiso 1 1 calc R U . . .
C5 C 0.9001(5) 0.2937(4) 0.2386(4) 0.0414(8) Uani 1 1 d . . . . .
H5 H 0.950704 0.236711 0.180303 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8897(5) 0.2620(4) 0.3703(4) 0.0417(8) Uani 1 1 d . . . . .
H6 H 0.931835 0.182636 0.404281 0.050 Uiso 1 1 calc R U . . .
C7 C 0.8167(4) 0.3480(4) 0.4520(3) 0.0395(8) Uani 1 1 d . . . . .
H7 H 0.809102 0.329289 0.543661 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7547(4) 0.4611(4) 0.4000(3) 0.0317(7) Uani 1 1 d . . . . .
H8 H 0.703671 0.519396 0.456700 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6566(5) 0.8557(4) 0.5407(3) 0.0400(8) Uani 1 1 d . . . . .
C10 C 0.6160(5) 0.9183(5) 0.6660(4) 0.0584(11) Uani 1 1 d . . . . .
H10A H 0.626673 1.028771 0.660019 0.088 Uiso 1 1 calc R U . . .
H10B H 0.695348 0.905624 0.737708 0.088 Uiso 1 1 calc R U . . .
H10C H 0.498471 0.862679 0.684799 0.088 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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 '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 Ag1 C3 89.32(13) . . ?
C2 Ag1 C1 90.01(13) . . ?
C3 Ag1 C1 176.86(14) . . ?
C2 Ag1 N1 169.96(12) . . ?
C3 Ag1 N1 88.41(11) . . ?
C1 Ag1 N1 92.77(11) . . ?
C2 Ag1 N2 99.31(13) . . ?
C3 Ag1 N2 88.60(13) . . ?
C1 Ag1 N2 88.48(13) . . ?
N1 Ag1 N2 90.42(10) . . ?
C4 N1 C8 118.9(3) . . ?
C4 N1 Ag1 118.45(19) . . ?
C8 N1 Ag1 122.5(2) . . ?
C9 N2 Ag1 168.3(4) . . ?
F1 C1 F3 105.5(3) . . ?
F1 C1 F2 104.2(3) . . ?
F3 C1 F2 105.0(3) . . ?
F1 C1 Ag1 112.1(2) . . ?
F3 C1 Ag1 115.2(2) . . ?
F2 C1 Ag1 113.9(2) . . ?
F4 C2 F5 108.5(3) . . ?
F4 C2 F6 105.9(3) . . ?
F5 C2 F6 103.9(3) . . ?
F4 C2 Ag1 111.7(2) . . ?
F5 C2 Ag1 113.7(2) . . ?
F6 C2 Ag1 112.6(2) . . ?
F8 C3 F7 106.0(3) . . ?
F8 C3 F9 104.9(3) . . ?
F7 C3 F9 103.7(3) . . ?
F8 C3 Ag1 113.7(2) . . ?
F7 C3 Ag1 116.7(2) . . ?
F9 C3 Ag1 110.8(2) . . ?
N1 C4 C5 121.8(3) . . ?
N1 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 118.5(3) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N1 C8 C7 121.6(3) . . ?
N1 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
N2 C9 C10 178.4(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 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
Ag1 C2 2.059(3) . ?
Ag1 C3 2.096(3) . ?
Ag1 C1 2.108(3) . ?
Ag1 N1 2.134(2) . ?
Ag1 N2 2.784(3) . ?
F1 C1 1.343(4) . ?
F2 C1 1.348(4) . ?
F3 C1 1.343(4) . ?
F4 C2 1.320(4) . ?
F5 C2 1.323(4) . ?
F6 C2 1.335(4) . ?
F7 C3 1.345(4) . ?
F8 C3 1.336(4) . ?
F9 C3 1.350(4) . ?
N1 C4 1.339(4) . ?
N1 C8 1.343(4) . ?
N2 C9 1.113(5) . ?
C4 C5 1.379(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.455(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C4 C5 0.2(5) . . . . ?
Ag1 N1 C4 C5 177.3(3) . . . . ?
N1 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C5 C6 C7 C8 0.8(5) . . . . ?
C4 N1 C8 C7 0.1(5) . . . . ?
Ag1 N1 C8 C7 -177.0(2) . . . . ?
C6 C7 C8 N1 -0.5(5) . . . . ?
