An Electrically Conductive Tetrathiafulvalene-Based Hydrogen-Bonded Organic Framework
Kirlikovali, Kent O.; Goswami, Subhadip; Mian, Mohammad Rasel; Krzyaniak, Matthew D.; Wasielewski, Michael R.; Hupp, Joseph T.; Li, Peng; Farha, Omar K.; ACS Materials Letters 4 (2021) 128–135; doi:10.1021/acsmaterialslett.1c00628

data_4519266
_publ_section_title
;
 An Electrically Conductive Tetrathiafulvalene-Based Hydrogen-Bonded
 Organic Framework
;
_journal_issue                   1
_journal_name_full               'ACS Materials Letters'
_journal_page_first              128
_journal_page_last               135
_journal_paper_doi               10.1021/acsmaterialslett.1c00628
_journal_volume                  4
_journal_year                    2021
_chemical_formula_moiety         'C50 H20 O8 S4'
_chemical_formula_sum            'C50 H20 O8 S4'
_chemical_formula_weight         876.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-07-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                65.6390(10)
_cell_angle_beta                 83.8100(10)
_cell_angle_gamma                82.1950(10)
_cell_formula_units_Z            2
_cell_length_a                   8.50090(10)
_cell_length_b                   21.4939(3)
_cell_length_c                   25.0055(3)
_cell_measurement_reflns_used    17228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.6
_cell_measurement_theta_min      3.5
_cell_volume                     4116.79(10)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            81923
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.597
_diffrn_reflns_theta_min         3.534
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.707
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.688
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.381
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         17228
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.381
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.1013
_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          0.3121
_refine_ls_wR_factor_ref         0.3287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13674
_reflns_number_total             17228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tz1c00628_si_003.cif
_cod_data_source_block           shelx
_cod_database_code               4519266
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.781
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C51-C61
 1.55 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(C17)
Uanis(C27) = Uanis(C28)
Uanis(C19) = Uanis(O1)
Uanis(C23) = Uanis(C22)
Uanis(C014) = Uanis(O3)
Uanis(C44) = Uanis(O5)
Uanis(C014) = Uanis(O4)
Uanis(C24) = Uanis(C23)
Uanis(C24) = Uanis(C26)
Uanis(C61) = Uanis(O8)
4. Others
 Fixed Sof: C57(0.5) H57(0.5) O6(0.5) O9(0.5) C58(0.5) C43(0.5) H43(0.5)
 C01M(0.5) H01M(0.5) O10(0.5) C41(0.5) C51(0.5) C49(0.5) H49(0.5) C36(0.5)
 H36(0.5) C38(0.5) C50(0.5) H50(0.5) C44(0.5) C59(0.5) C37(0.5) H37(0.5)
 C61(0.5) O7(0.5) C42(0.5) H42(0.5) C45(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C9(H9), C25(H25), C56(H56), C47(H47), C18(H18), C21(H21),
 C31(H31), C22(H22), C26(H26), C29(H29), C35(H35), C13(H13), C14(H14), C27(H27),
  C57(H57), C43(H43), C01M(H01M), C49(H49), C36(H36), C50(H50), C37(H37),
 C42(H42)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              80942
_shelx_hkl_checksum              12461
_shelx_fab_checksum              65790
_olex2_submission_special_instructions 'No special instructions were received'