A hybrid bonding strategy for tetrathiafulvalene-based hydrogen-bonded organic frameworks with electrical- and photo-conductivity
Zhang, Yu; Hu, Li-Yuan; Luo, Xu-Feng; Shen, Liangjun; Li, Zhong-Qiu; Ke, Si-Wen; Li, Xing; Xiao, Xunwen; CrystEngComm 25 (2023) 508–512; doi:10.1039/D2CE01614A

data_7246017
_publ_section_title
;
 A hybrid bonding strategy for tetrathiafulvalene-based hydrogen-bonded
 organic frameworks with electrical- and photo-conductivity
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              508
_journal_page_last               512
_journal_paper_doi               10.1039/D2CE01614A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C17 H8 O4 S2, C16 H12 N2 S4'
_chemical_formula_sum            'C33 H20 N2 O4 S6'
_chemical_formula_weight         700.87
_chemical_name_systematic        4-4
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                106.716(2)
_cell_angle_beta                 91.562(2)
_cell_angle_gamma                103.885(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9649(4)
_cell_length_b                   13.9228(9)
_cell_length_c                   21.5360(14)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.92
_cell_volume                     1931.2(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48135
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.11
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.9622
_exptl_absorpt_correction_T_min  0.8294
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1525P)^2^+2.8269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2687
_refine_ls_wR_factor_ref         0.2920
_reflns_number_gt                6125
_reflns_number_total             8864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce01614a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7246017--7246018.cif.'
_cod_database_code               7246017
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C17(H17), C6(H6), C12(H12), C16(H16), C13(H13), C9(H9), C10(H10),
 N2(H2), N1(H1), C27(H27), C33(H33), C30(H30), C24(H24), C19(H19), C31(H31),
 C21(H21), C18(H18), C22(H22), C32(H32)
;
_olex2_submission_original_sample_id 4-4
_olex2_submission_special_instructions 'No special instructions were received'