#------------------------------------------------------------------------------
#$Date: 2022-05-14 01:35:42 +0300 (Sat, 14 May 2022) $
#$Revision: 275418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/49/7244924.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_7244924
loop_
_publ_author_name
'Lopes, Gonçalo'
'Gama, Vasco Pires Silva da'
'Santos, Isabel Cordeiro'
'Branco Lopes, Elsa'
'Brotas, Graça'
'Pereira, Laura C. J.'
'Cerdeira, Ana C.'
'Paixão, José António'
'Rabaça, Sandra'
'Almeida, Manuel'
_publ_section_title
;
 Bilayer conducting salts with polymeric anions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00515H
_journal_year                    2022
_chemical_formula_sum            'C13.5 H7 Ag0.25 N1.5 S6'
_chemical_formula_weight         409.53
_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-2014/7
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                89.533(5)
_cell_angle_beta                 87.164(4)
_cell_angle_gamma                84.996(4)
_cell_formula_units_Z            2
_cell_length_a                   4.9017(4)
_cell_length_b                   5.7793(5)
_cell_length_c                   27.0165(15)
_cell_measurement_reflns_used    1183
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      3.78
_cell_volume                     761.48(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.922
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5427
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         3.020
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       needle
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.472
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         5427
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.1703
_refine_ls_R_factor_gt           0.1352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0346P)²+49.0552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3116
_refine_ls_wR_factor_ref         0.3237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3901
_reflns_number_total             5427
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00515h2.cif
_cod_data_source_block           comp1_AgC2N2
_cod_original_formula_sum        'C13.50 H7 Ag0.25 N1.50 S6'
_cod_database_code               7244924
_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.
;
_shelx_estimated_absorpt_t_min   0.715
_shelx_estimated_absorpt_t_max   0.976
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
S1 S 0.6256(9) 1.1924(9) 0.32540(16) 0.0255(11) Uani 1 1 d . . . . .
S2 S 0.4015(9) 0.7021(9) 0.38923(15) 0.0249(11) Uani 1 1 d . . . . .
S3 S 0.2876(8) 1.0491(8) 0.24685(14) 0.0178(10) Uani 1 1 d . . . . .
S4 S 0.0967(9) 0.6423(8) 0.29990(15) 0.0216(11) Uani 1 1 d . . . . .
S5 S -0.0734(8) 0.9355(8) 0.15370(14) 0.0162(9) Uani 1 1 d . . . . .
S6 S -0.2501(8) 0.5227(8) 0.20732(14) 0.0181(10) Uani 1 1 d . . . . .
N1 N -0.999(3) 0.250(3) 0.0424(6) 0.032(4) Uani 1 1 d . . . . .
C1 C 0.702(4) 1.083(4) 0.3876(7) 0.042(6) Uani 1 1 d . . . . .
H1A H 0.8616 0.9665 0.3847 0.050 Uiso 1 1 calc R U . . .
H1B H 0.7546 1.2138 0.4076 0.050 Uiso 1 1 calc R U . . .
C2 C 0.478(4) 0.978(4) 0.4145(7) 0.047(7) Uani 1 1 d . . . . .
H2A H 0.3107 1.0878 0.4141 0.057 Uiso 1 1 calc R U . . .
H2B H 0.5250 0.9549 0.4495 0.057 Uiso 1 1 calc R U . . .
C3 C 0.413(3) 0.988(3) 0.3059(6) 0.018(3) Uani 1 1 d . . . . .
C4 C 0.327(3) 0.799(3) 0.3283(5) 0.017(4) Uani 1 1 d . . . . .
C5 C 0.089(3) 0.813(3) 0.2463(6) 0.018(3) Uani 1 1 d . . . . .
C6 C -0.057(3) 0.766(3) 0.2067(5) 0.012(3) Uani 1 1 d . . . . .
C7 C -0.296(3) 0.771(3) 0.1235(5) 0.019(4) Uani 1 1 d . . . . .
C8 C -0.388(3) 0.574(3) 0.1487(5) 0.014(3) Uani 1 1 d . . . . .
C9 C -0.390(4) 0.836(3) 0.0775(6) 0.025(4) Uani 1 1 d . . . . .
H9 H -0.3296 0.9687 0.0605 0.030 Uiso 1 1 calc R U . . .
C10 C -0.562(3) 0.445(3) 0.1279(6) 0.018(4) Uani 1 1 d . . . . .
H10 H -0.6214 0.3116 0.1447 0.022 Uiso 1 1 calc R U . . .
C11 C -0.580(3) 0.696(3) 0.0567(6) 0.017(2) Uani 1 1 d . . . . .
H11 H -0.6549 0.7355 0.0257 0.020 Uiso 1 1 calc R U . . .
C12 C -0.654(3) 0.503(3) 0.0827(6) 0.020(4) Uani 1 1 d . . . . .
C13 C -0.850(3) 0.360(3) 0.0606(5) 0.017(2) Uani 1 1 d . U . . .
Ag1 Ag 0.0000 0.5000 0.5000 0.0321(18) Uani 0.192(8) 2 d DS U P A 1
N3 N 0.0000 0.0000 0.5000 0.059(4) Uani 0.383(16) 2 d DS U P A 1
C15 C 0.00(3) 0.175(4) 0.484(2) 0.059(4) Uani 0.192(8) 1 d D U P A 1
Ag1A Ag 0.0161(19) 0.603(3) 0.4942(4) 0.0321(18) Uani 0.154(4) 1 d D . P A 2
C14A C 0.327(5) 0.637(7) 0.507(3) 0.059(4) Uani 0.308(8) 1 d D U P A 2
N2A N 0.5000 0.5000 0.5000 0.059(4) Uani 0.617(16) 2 d DS U P A 2
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'
S S 0.1246 0.1234 '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
C3 S1 C1 101.2(8) . . ?
C4 S2 C2 98.1(10) . . ?
C5 S3 C3 95.2(8) . . ?
C4 S4 C5 94.8(8) . . ?
C6 S5 C7 96.1(8) . . ?
C6 S6 C8 96.4(7) . . ?
C2 C1 S1 115.3(13) . . ?
C2 C1 H1A 108.5 . . ?
S1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
S1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 S2 113.9(14) . . ?
C1 C2 H2A 108.8 . . ?
S2 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
S2 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 S1 131.1(12) . . ?
C4 C3 S3 115.7(11) . . ?
S1 C3 S3 113.3(10) . . ?
C3 C4 S4 119.3(11) . . ?
C3 C4 S2 126.2(12) . . ?
S4 C4 S2 114.2(10) . . ?
C6 C5 S3 122.1(12) . . ?
C6 C5 S4 123.0(13) . . ?
S3 C5 S4 114.9(8) . . ?
C5 C6 S5 123.9(12) . . ?
C5 C6 S6 120.6(12) . . ?
S5 C6 S6 115.5(8) . . ?
C9 C7 C8 121.0(14) . . ?
C9 C7 S5 121.2(14) . . ?
C8 C7 S5 117.7(11) . . ?
C10 C8 C7 120.4(15) . . ?
C10 C8 S6 125.3(14) . . ?
C7 C8 S6 114.2(11) . . ?
C7 C9 C11 117.1(17) . . ?
C7 C9 H9 121.5 . . ?
C11 C9 H9 121.5 . . ?
C8 C10 C12 119.7(18) . . ?
C8 C10 H10 120.1 . . ?
C12 C10 H10 120.1 . . ?
C12 C11 C9 118.6(14) . . ?
C12 C11 H11 120.7 . . ?
C9 C11 H11 120.7 . . ?
C10 C12 C11 123.1(15) . . ?
C10 C12 C13 119.0(17) . . ?
C11 C12 C13 117.9(14) . . ?
N1 C13 C12 178.4(18) . . ?
C15 Ag1 C15 180.00(4) . 2_566 ?
C15 N3 C15 180.00(6) . 2_556 ?
N3 C15 Ag1 143(5) . . ?
Ag1A Ag1A C14A 105(2) 2_566 . ?
Ag1A Ag1A C14A 43.3(15) 2_566 2_566 ?
C14A Ag1A C14A 147.9(11) . 2_566 ?
Ag1A Ag1A N2A 86.6(9) 2_566 . ?
C14A Ag1A N2A 23.2(12) . . ?
C14A Ag1A N2A 128.2(11) 2_566 . ?
N2A C14A Ag1A 122(3) . . ?
N2A C14A Ag1A 96(2) . 2_566 ?
Ag1A C14A Ag1A 32.1(11) . 2_566 ?
C14A N2A C14A 180.00(3) . 2_666 ?
C14A N2A Ag1A 145.6(18) . 2_666 ?
C14A N2A Ag1A 34.4(18) 2_666 2_666 ?
C14A N2A Ag1A 34.4(18) . . ?
C14A N2A Ag1A 145.6(18) 2_666 . ?
Ag1A N2A Ag1A 180.0 2_666 . ?
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
S1 C3 1.743(17) . ?
S1 C1 1.84(2) . ?
S2 C4 1.779(15) . ?
S2 C2 1.82(2) . ?
S3 C5 1.744(18) . ?
S3 C3 1.759(15) . ?
S4 C4 1.721(16) . ?
S4 C5 1.746(17) . ?
S5 C6 1.732(15) . ?
S5 C7 1.743(15) . ?
S6 C6 1.760(16) . ?
S6 C8 1.766(14) . ?
N1 C13 1.14(2) . ?
C1 C2 1.46(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.34(2) . ?
C5 C6 1.357(19) . ?
C7 C9 1.39(2) . ?
C7 C8 1.42(2) . ?
C8 C10 1.33(2) . ?
C9 C11 1.42(2) . ?
C9 H9 0.9500 . ?
C10 C12 1.35(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.47(2) . ?
Ag1 C15 1.93(3) . ?
Ag1 C15 1.93(3) 2_566 ?
N3 C15 1.10(3) . ?
N3 C15 1.10(3) 2_556 ?
Ag1A Ag1A 1.25(3) 2_566 ?
Ag1A C14A 1.61(3) . ?
Ag1A C14A 2.27(4) 2_566 ?
Ag1A N2A 2.407(9) . ?
C14A N2A 1.12(3) . ?
C14A Ag1A 2.27(3) 2_566 ?
N2A C14A 1.12(3) 2_666 ?
N2A Ag1A 2.407(9) 2_666 ?
