Conjugated crosslinks boost the conductivity and stability of a single crystalline metal-organic framework.
Zhou, Hua-Qun; He, Yonghe; Hu, Jie-Ying; Chung, Lai-Hon; Gu, Qinfen; Liao, Wei-Ming; Zeller, Matthias; Xu, Zhengtao; He, Jun; Chemical communications (Cambridge, England) 57 (2021) 187–190; doi:10.1039/d0cc06765b

data_7127432
_publ_section_title
;
 Conjugated crosslinks boost the conductivity and stability of a single
 crystalline metal-organic framework.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              187
_journal_page_last               190
_journal_paper_doi               10.1039/d0cc06765b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C32 H18 F4 O4 S8'
_chemical_formula_weight         798.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc260gg5
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.509(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.134(2)
_cell_length_b                   10.7534(12)
_cell_length_c                   20.059(2)
_cell_measurement_reflns_used    9177
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      72.43
_cell_measurement_theta_min      2.75
_cell_volume                     3469.3(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 V2018'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32372
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.510
_diffrn_reflns_theta_min         2.747
_diffrn_source                   'I-mu-S micro-focus source'
_exptl_absorpt_coefficient_mu    5.287
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1699 before and 0.0928 after correction.
The Ratio of minimum to maximum transmission is 0.6737.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         6837
_refine_ls_number_restraints     880
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+3.0541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4949
_reflns_number_total             6837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06765b2.cif
_cod_data_source_block           CH3BPD-4F4TS
_cod_depositor_comments          'Adding full bibliography for 7127432.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127432
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.177
_shelx_estimated_absorpt_t_max   0.722
_shelx_res_checksum              10744
_shelx_hkl_checksum              97929