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_7244925
_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            'C27 H14 Ag0.5 N3 S13'
_chemical_formula_weight         851.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 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                90
_cell_angle_beta                 95.395(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9143(2)
_cell_length_b                   54.6015(16)
_cell_length_c                   5.7336(2)
_cell_measurement_reflns_used    1472
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.98
_cell_volume                     1531.67(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0701
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8147
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         2.985
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       needle
_exptl_crystal_F_000             857
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.022
_refine_diff_density_min         -2.437
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2909
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0751
_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^)+(0.0783P)^2^+9.7486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2061
_reflns_number_total             2909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00515h2.cif
_cod_data_source_block           Comp4_AgS2C2N2
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C27 H14 Ag0.50 N3 S13'
_cod_database_code               7244925
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              67930
_shelx_hkl_checksum              30875