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_1564698
_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            'C20 H10 Na8 O21 S8'
_chemical_formula_weight         1026.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_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
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_cell_length_c                   6.7824(4)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_k_min       -28
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_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         4.087
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_description       niddle
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
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_exptl_transmission_factor_min   0.6854
_refine_diff_density_max         0.705
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_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0407P)^2^+11.1428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                713
_reflns_number_total             769
_reflns_threshold_expression     'I > 2\s(I)'
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