Diverse π‒π stacking motifs modulate electrical conductivity in tetrathiafulvalene-based metal‒organic frameworks
Xie, Lilia S.; Alexandrov, Eugeny V.; Skorupskii, Grigorii; Proserpio, Davide M.; Dincă, Mircea; Chemical Science  (2019) –; doi:10.1039/C9SC03348C

data_1552167
_publ_section_title
;
 Diverse \p--\p stacking motifs modulate electrical conductivity in
 tetrathiafulvalene-based metal--organic frameworks
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC03348C
_journal_year                    2019
_chemical_formula_sum            'C19.46 H9.44 La0.57 O5.49 S2.29'
_chemical_formula_weight         483.26
_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'
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2309p4
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-27 deposited with the CCDC.    2019-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            112
_cell_length_a                   28.140(3)
_cell_length_b                   40.411(3)
_cell_length_c                   83.201(9)
_cell_measurement_reflns_used    477
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.1092
_cell_measurement_theta_min      39.2747
_cell_volume                     94613(16)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            142202
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        58.930
_diffrn_reflns_theta_max         58.930
_diffrn_reflns_theta_min         1.062
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    7.142
_exptl_absorpt_correction_T_max  0.5589
_exptl_absorpt_correction_T_min  0.3832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             26778
_exptl_crystal_preparation       Semiconducting
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.101
_refine_diff_density_max         2.839
_refine_diff_density_min         -2.718
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2336
_refine_ls_number_reflns         32569
_refine_ls_number_restraints     6489
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.1142
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3327
_refine_ls_wR_factor_ref         0.3654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20979
_reflns_number_total             32569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc03348c4.cif
_cod_data_source_block           LX5_72_ab_sq_sq
_cod_original_cell_volume        94614(16)
_cod_database_code               1552167
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.424
_shelx_estimated_absorpt_t_max   0.532
_shelx_res_checksum              1636
_shelx_fab_checksum              36472