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_1564700
_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            'C40 H32 O48 Rb16 S16'
_chemical_formula_weight         3161.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.5218(11)
_cell_length_b                   23.348(2)
_cell_length_c                   7.3314(6)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      3.25
_cell_volume                     2143.4(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            26711
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         4.151
_exptl_absorpt_coefficient_mu    9.525
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.449
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1891
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0476P)^2^+17.7568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1658
_reflns_number_total             1891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04338b2.cif
_cod_data_source_block           MOF-3
_cod_database_code               1564700
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.149
_shelx_estimated_absorpt_t_max   0.757
_shelx_res_checksum              91111
_shelx_hkl_checksum              82424