Effects of intervalence charge transfer interaction between π-stacked mixed valent tetrathiafulvalene ligands on the electrical conductivity of 3D metal‒organic frameworks
Zhang, Shiyu; Panda, Dillip K.; Yadav, Ashok; Zhou, Wei; Saha, Sourav; Chemical Science  (2021) –; doi:10.1039/D1SC04338B

data_1564701
_publ_section_title
;
 Effects of intervalence charge transfer interaction between \p-stacked
 mixed valent tetrathiafulvalene ligands on the electrical conductivity of
 3D metal--organic frameworks
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04338B
_journal_year                    2021
_chemical_formula_sum            'C10 H8 K4 O12 S4'
_chemical_formula_weight         604.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-02-03 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.934(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6112(12)
_cell_length_b                   13.0967(7)
_cell_length_c                   7.3463(4)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      3.11
_cell_volume                     2059.36(19)
_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      208(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0449
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            28017
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.458
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_description       column
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6583
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         3643
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0965P)^2^+15.9537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2983
_reflns_number_total             3643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04338b2.cif
_cod_data_source_block           MOF-2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564701
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              22370
_shelx_hkl_checksum              28433