Electrically Conductive 3D Metal-Organic Framework Featuring π-Acidic Hexaazatriphenylene Hexacarbonitrile Ligands with Anion-π Interaction and Efficient Charge-Transport Capabilities.
Yadav, Ashok; Panda, Dillip K.; Zhang, Shiyu; Zhou, Wei; Saha, Sourav; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c12388

data_4517990
_publ_section_title
;
 Electrically Conductive 3D Metal-Organic Framework Featuring \p-Acidic
 Hexaazatriphenylene Hexacarbonitrile Ligands with Anion-\p Interaction
 and Efficient Charge-Transport Capabilities.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c12388
_journal_year                    2020
_chemical_formula_sum            'C11 H3 Ag F3 N7 O5 S'
_chemical_formula_weight         510.13
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.0490(6)
_cell_length_b                   13.0490(6)
_cell_length_c                   39.4798(18)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    165(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      3.02
_cell_volume                     6722.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      165(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0487
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            40531
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         6.900
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 1187 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0330
_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/[\s^2^(Fo^2^)+(0.0456P)^2^+17.9887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                2752
_reflns_number_total             2899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c12388_si_002.cif
_cod_data_source_block           MOF
_cod_original_cell_volume        6722.5(7)
_cod_database_code               4517990
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.807
_shelx_estimated_absorpt_t_max   0.908
_shelx_res_checksum              12732
_shelx_hkl_checksum              11282
_shelx_fab_checksum              3595