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_1564699
_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 H4 Cs4 O10 S4'
_chemical_formula_weight         944.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3641(5)
_cell_length_b                   12.7617(8)
_cell_length_c                   22.6074(14)
_cell_measurement_reflns_used    6831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      3.60
_cell_volume                     2124.6(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17638
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.546
_diffrn_reflns_theta_min         3.139
_exptl_absorpt_coefficient_mu    7.247
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.951
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.027
_refine_diff_density_max         2.055
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.327
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(4)
_refine_ls_extinction_coef       0.00062(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5935
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0286P)^2^+27.6073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                4958
_reflns_number_total             5935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04338b2.cif
_cod_data_source_block           MOF-4
_cod_database_code               1564699
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.313
_shelx_estimated_absorpt_t_max   0.828
_shelx_res_checksum              80395
_shelx_hkl_checksum              98714