#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:01:39 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714576.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_7714576
loop_
_publ_author_name
'Lenz, Tabea'
'Hebenbrock, Marian'
_publ_section_title
;
 Phenylsilver - an unexpected one-dimensional coordination polymer of
 silver(I) tetrads.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              423
_journal_page_last               427
_journal_paper_doi               10.1039/d3dt03007e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C24 H16 Ag4 F4'
_chemical_formula_weight         811.85
_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
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-08-28 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                113.157(5)
_cell_angle_beta                 108.215(5)
_cell_angle_gamma                100.881(4)
_cell_formula_units_Z            2
_cell_length_a                   11.578(2)
_cell_length_b                   12.302(2)
_cell_length_c                   12.477(3)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      26.3807
_cell_measurement_theta_min      2.9092
_cell_volume                     1449.9(5)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX3 2019/0'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
'Bruker Venture D8 mit Photon III CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5779
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.976
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.694
_exptl_absorpt_correction_T_max  0.490765
_exptl_absorpt_correction_T_min  0.373539
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
 Refined as a 2-component twin. The unit cell contains 2 MTBE molecules which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.818
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0303
_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)+(0.0571P)²+2.3710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5261
_reflns_number_total             5779
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03007e2.cif
_cod_data_source_block           platon_sq
_cod_depositor_comments
'Adding full bibliography for 7714575--7714579.cif.'
_cod_database_code               7714576
_shelx_shelxl_version_number     2019/1
_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   0.530
_shelx_estimated_absorpt_t_max   0.900
_platon_squeeze_void_probe_radius 1.20
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
F1 F 0.5529(4) 0.1430(4) 0.6405(4) 0.0415(10) Uani 1 1 d . . . . .
C1 C 0.8045(5) 0.3649(5) 0.5701(5) 0.0217(11) Uani 1 1 d . . . . .
Ag2 Ag 0.98836(4) 0.58709(4) 0.39910(4) 0.01918(11) Uani 1 1 d . . . . .
Ag1 Ag 0.82367(4) 0.48389(4) 0.48010(4) 0.01935(11) Uani 1 1 d . . . . .
F2 F 0.5072(4) 0.6731(5) 0.1559(4) 0.0518(12) Uani 1 1 d . . . . .
C2 C 0.7847(5) 0.4148(5) 0.6821(6) 0.0227(12) Uani 1 1 d . . . . .
H2 H 0.829367 0.502243 0.742748 0.027 Uiso 1 1 calc R U . . .
Ag3 Ag 0.89895(4) 0.51605(4) 0.11063(4) 0.01893(10) Uani 1 1 d . . . . .
F3 F 0.8820(5) 1.0526(4) 0.3565(4) 0.0558(13) Uani 1 1 d . . . . .
C3 C 0.7026(5) 0.3417(6) 0.7076(6) 0.0264(12) Uani 1 1 d . . . . .
H3 H 0.692706 0.377014 0.785495 0.032 Uiso 1 1 calc R U . . .
Ag4 Ag 0.97427(4) 0.33640(4) -0.03522(4) 0.01944(10) Uani 1 1 d . . . . .
F4 F 0.6456(3) 0.0630(3) 0.1398(4) 0.0335(8) Uani 1 1 d . . . . .
C4 C 0.6354(6) 0.2158(5) 0.6168(6) 0.0267(13) Uani 1 1 d . . . . .
C5 C 0.6482(6) 0.1613(5) 0.5045(6) 0.0285(13) Uani 1 1 d . . . . .
H5 H 0.600510 0.074233 0.443830 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7321(5) 0.2353(5) 0.4805(6) 0.0236(12) Uani 1 1 d . . . . .
H6 H 0.741063 0.198284 0.402329 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7881(5) 0.5775(5) 0.3640(5) 0.0199(11) Uani 1 1 d . . . . .
C8 C 0.7829(6) 0.7003(6) 0.4160(6) 0.0271(12) Uani 1 1 d . . . . .
H8 H 0.846301 0.763340 0.499948 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6862(7) 0.7313(6) 0.3462(6) 0.0344(14) Uani 1 1 d . . . . .
H9 H 0.682787 0.813819 0.382605 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5983(6) 0.6414(7) 0.2263(6) 0.0341(15) Uani 1 1 d . . . . .
C11 C 0.5944(6) 0.5185(7) 0.1690(6) 0.0322(14) Uani 1 1 d . . . . .
H11 H 0.528939 0.456663 0.085598 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6920(5) 0.4893(5) 0.2401(5) 0.0224(11) Uani 1 1 d . . . . .
H12 H 0.692885 0.405812 0.202240 0.027 Uiso 1 1 calc R U . . .
C13 C 0.9248(6) 0.7126(5) 0.1602(5) 0.0213(11) Uani 1 1 d . . . . .
C14 C 1.0186(6) 0.8080(5) 0.2818(5) 0.0224(11) Uani 1 1 d . . . . .
H14 H 1.094384 0.793614 0.321362 0.027 Uiso 1 1 calc R U . . .
C15 C 1.0066(6) 0.9224(5) 0.3476(6) 0.0287(13) Uani 1 1 d . . . . .
H15 H 1.072757 0.985351 0.430064 0.034 Uiso 1 1 calc R U . . .
C16 C 0.8963(8) 0.9425(6) 0.2904(6) 0.0344(15) Uani 1 1 d . . . . .
C17 C 0.7988(7) 0.8532(7) 0.1710(7) 0.0377(16) Uani 1 1 d . . . . .
H17 H 0.722623 0.868530 0.134071 0.045 Uiso 1 1 calc R U . . .
C18 C 0.8146(6) 0.7395(6) 0.1057(6) 0.0290(13) Uani 1 1 d . . . . .
H18 H 0.749238 0.678320 0.021971 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8542(5) 0.3157(5) 0.0658(5) 0.0215(11) Uani 1 1 d . . . . .
C20 C 0.9109(5) 0.2976(5) 0.1709(5) 0.0198(11) Uani 1 1 d . . . . .
H20 H 1.000591 0.344722 0.226624 0.024 Uiso 1 1 calc R U . . .
C21 C 0.8426(5) 0.2139(5) 0.1982(5) 0.0218(11) Uani 1 1 d . . . . .
H21 H 0.883229 0.204630 0.271377 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7129(6) 0.1450(5) 0.1140(6) 0.0241(12) Uani 1 1 d . . . . .
C23 C 0.6504(6) 0.1552(5) 0.0064(6) 0.0254(12) Uani 1 1 d . . . . .
H23 H 0.561274 0.105525 -0.049989 0.030 Uiso 1 1 calc R U . . .
C24 C 0.7214(6) 0.2402(5) -0.0168(6) 0.0245(12) Uani 1 1 d . . . . .
H24 H 0.679708 0.248177 -0.090684 0.029 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'
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 C1 C6 116.6(5) . . ?
C2 C1 Ag1 117.1(4) . . ?
C6 C1 Ag1 113.7(4) . . ?
C2 C1 Ag2 115.5(4) . 2_766 ?
C6 C1 Ag2 111.0(4) . 2_766 ?
Ag1 C1 Ag2 76.53(17) . 2_766 ?
C7 Ag2 C1 167.3(2) . 2_766 ?
C7 Ag2 Ag1 140.55(14) . 2_766 ?
C1 Ag2 Ag1 51.06(14) 2_766 2_766 ?
C7 Ag2 Ag1 50.55(14) . . ?
C1 Ag2 Ag1 140.38(14) 2_766 . ?
Ag1 Ag2 Ag1 90.00(2) 2_766 . ?
C7 Ag2 Ag3 84.90(14) . . ?
C1 Ag2 Ag3 90.66(14) 2_766 . ?
Ag1 Ag2 Ag3 122.075(19) 2_766 . ?
Ag1 Ag2 Ag3 120.88(2) . . ?
C7 Ag1 C1 165.03(19) . . ?
C7 Ag1 Ag2 141.24(14) . 2_766 ?
C1 Ag1 Ag2 52.40(14) . 2_766 ?
C7 Ag1 Ag2 51.25(14) . . ?
C1 Ag1 Ag2 141.68(14) . . ?
Ag2 Ag1 Ag2 90.00(2) 2_766 . ?
C3 C2 C1 122.4(5) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C13 Ag3 C19 173.7(2) . . ?
C13 Ag3 Ag4 134.81(15) . . ?
C19 Ag3 Ag4 51.13(15) . . ?
C13 Ag3 Ag4 51.43(15) . 2_765 ?
C19 Ag3 Ag4 134.40(15) . 2_765 ?
Ag4 Ag3 Ag4 83.38(2) . 2_765 ?
C13 Ag3 Ag2 90.39(14) . . ?
C19 Ag3 Ag2 87.43(15) . . ?
Ag4 Ag3 Ag2 117.489(19) . . ?
Ag4 Ag3 Ag2 121.63(2) 2_765 . ?
C4 C3 C2 118.0(6) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C19 Ag4 C13 160.4(2) . 2_765 ?
C19 Ag4 Ag3 51.93(13) . . ?
C13 Ag4 Ag3 147.52(14) 2_765 . ?
C19 Ag4 Ag3 148.40(14) . 2_765 ?
C13 Ag4 Ag3 50.91(14) 2_765 2_765 ?
Ag3 Ag4 Ag3 96.62(2) . 2_765 ?
C5 C4 F1 118.9(5) . . ?
C5 C4 C3 122.7(5) . . ?
F1 C4 C3 118.5(5) . . ?
C4 C5 C6 118.8(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 121.4(5) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C12 C7 C8 116.4(5) . . ?
C12 C7 Ag1 109.0(4) . . ?
C8 C7 Ag1 121.0(4) . . ?
C12 C7 Ag2 116.2(4) . . ?
C8 C7 Ag2 110.6(4) . . ?
Ag1 C7 Ag2 78.20(17) . . ?
C9 C8 C7 121.4(6) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 118.6(6) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 F2 118.6(6) . . ?
C9 C10 C11 123.9(6) . . ?
F2 C10 C11 117.5(6) . . ?
C10 C11 C12 116.7(6) . . ?
C10 C11 H11 121.7 . . ?
C12 C11 H11 121.7 . . ?
C7 C12 C11 123.0(5) . . ?
C7 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C14 C13 C18 116.0(5) . . ?
C14 C13 Ag3 118.6(4) . . ?
C18 C13 Ag3 117.8(4) . . ?
C14 C13 Ag4 106.8(4) . 2_765 ?
C18 C13 Ag4 112.4(4) . 2_765 ?
Ag3 C13 Ag4 77.67(18) . 2_765 ?
C15 C14 C13 123.3(5) . . ?
C15 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C16 C15 C14 118.2(6) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
F3 C16 C15 118.4(6) . . ?
F3 C16 C17 119.3(6) . . ?
C15 C16 C17 122.3(5) . . ?
C16 C17 C18 118.3(6) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C17 C18 C13 122.0(6) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
C20 C19 C24 116.2(5) . . ?
C20 C19 Ag4 115.7(4) . . ?
C24 C19 Ag4 114.2(4) . . ?
C20 C19 Ag3 115.1(4) . . ?
C24 C19 Ag3 112.8(4) . . ?
Ag4 C19 Ag3 76.95(18) . . ?
C21 C20 C19 123.3(5) . . ?
C21 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C22 C21 C20 117.0(5) . . ?
C22 C21 H21 121.5 . . ?
C20 C21 H21 121.5 . . ?
F4 C22 C23 119.3(5) . . ?
F4 C22 C21 117.4(5) . . ?
C23 C22 C21 123.3(5) . . ?
C22 C23 C24 117.9(5) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C23 C24 C19 122.2(5) . . ?
C23 C24 H24 118.9 . . ?
C19 C24 H24 118.9 . . ?
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
F1 C4 1.365(6) . ?
C1 C2 1.400(8) . ?
C1 C6 1.414(8) . ?
C1 Ag1 2.186(5) . ?
C1 Ag2 2.227(5) 2_766 ?
Ag2 C7 2.192(5) . ?
Ag2 Ag1 2.7335(6) 2_766 ?
Ag2 Ag1 2.7513(7) . ?
Ag2 Ag3 3.1057(9) . ?
Ag1 C7 2.170(5) . ?
F2 C10 1.372(6) . ?
C2 C3 1.380(8) . ?
C2 H2 0.9500 . ?
Ag3 C13 2.181(5) . ?
Ag3 C19 2.215(5) . ?
Ag3 Ag4 2.7410(6) . ?
Ag3 Ag4 2.7452(7) 2_765 ?
F3 C16 1.355(7) . ?
C3 C4 1.379(8) . ?
C3 H3 0.9500 . ?
Ag4 C19 2.191(6) . ?
Ag4 C13 2.197(6) 2_765 ?
F4 C22 1.358(6) . ?
C4 C5 1.365(9) . ?
C5 C6 1.387(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.398(8) . ?
C7 C8 1.413(8) . ?
C8 C9 1.403(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.348(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(10) . ?
C11 C12 1.403(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.395(8) . ?
C13 C18 1.412(8) . ?
C14 C15 1.381(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(10) . ?
C17 C18 1.396(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.395(8) . ?
C19 C24 1.417(8) . ?
C20 C21 1.392(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(8) . ?
C23 C24 1.385(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 -0.011 -0.011 419 106 ' '
