Bilayer conducting salts with polymeric anions
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; CrystEngComm  (2022) –; doi:10.1039/D2CE00515H

data_7244924
_publ_section_title
;
 Bilayer conducting salts with polymeric anions
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_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0346P)^2^+49.0552P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.715
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              11610
_shelx_hkl_checksum              4609