Structural diversity in conducting bilayer salts (CNB-EDT-TTF)4A
Santos, Isabel C.; Gama, Vasco; Rabaça, Sandra; Veiros, Luís F.; Nogueira, Fernando; Paixão, José A.; Almeida, Manuel; CrystEngComm  (2020) –; doi:10.1039/D0CE01433H

data_7241464
_publ_section_title
;
 Structural diversity in conducting bilayer salts (CNB-EDT-TTF)4A
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01433H
_journal_year                    2020
_chemical_formula_sum            'C26 H14 As0.5 F3 N2 S12'
_chemical_formula_weight         833.57
_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
;
2020-07-22 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.457(6)
_cell_angle_beta                 91.510(6)
_cell_angle_gamma                95.030(7)
_cell_formula_units_Z            1
_cell_length_a                   4.8398(5)
_cell_length_b                   5.8172(6)
_cell_length_c                   28.1649(17)
_cell_measurement_reflns_used    641
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.74
_cell_measurement_theta_min      3.58
_cell_volume                     789.59(13)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0853
_diffrn_reflns_av_unetI/netI     0.1600
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            6264
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         3.516
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       needle
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1878
_refine_ls_R_factor_gt           0.0934
_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^)+(0.1162P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2207
_refine_ls_wR_factor_ref         0.2497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1504
_reflns_number_total             2939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01433h2.cif
_cod_data_source_block           '[D4AsF6]'
_cod_original_formula_sum        'C26 H14 As0.50 F3 N2 S12'
_cod_database_code               7241464
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.768
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              23730