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_1552168
_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            'C28.5 H20 La N O7.5 S3'
_chemical_formula_weight         731.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2309r6
_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                85.806(15)
_cell_angle_beta                 88.145(16)
_cell_angle_gamma                86.963(13)
_cell_formula_units_Z            4
_cell_length_a                   11.099(7)
_cell_length_b                   14.956(10)
_cell_length_c                   19.810(8)
_cell_measurement_reflns_used    234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.4153
_cell_measurement_theta_min      2.3460
_cell_volume                     3274(3)
_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 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.1383
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31524
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.367
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_preparation       Semiconducting
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.012
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.008
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         11165
_refine_ls_number_restraints     1896
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0880P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6235
_reflns_number_total             11165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc03348c4.cif
_cod_data_source_block           LX2_2_8_sq
_cod_original_formula_sum        'C28.50 H20 La N O7.50 S3'
_cod_database_code               1552168
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              85765
_shelx_fab_checksum              11966