The physical and electronic properties of Metal–Organic Frameworks containing dipyridylthiazolo[5,4-d]thiazole
Rizzuto, Felix J.; Pal, Shyam C.; Kearns, Eleanor R.; Hua, Carol; Solomon, Marcello B.; Doheny, Patrick W.; Faust, Thomas B.; Kepert, Cameron J.; Das, Madhab C.; D'Alessandro, Deanna M.; CrystEngComm 25 (2023) 6434–6440; doi:10.1039/D3CE00541K

data_7247637
_publ_section_title
;
 The physical and electronic properties of Metal--Organic Frameworks
 containing dipyridylthiazolo[5,4-d]thiazole
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              6434
_journal_page_last               6440
_journal_paper_doi               10.1039/D3CE00541K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C70 H40 N12 O8 S6 Zn2'
_chemical_formula_weight         1500.28
_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_method           SHELXL-2014/7
_audit_update_record
;
2023-05-03 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                93.63(7)
_cell_angle_beta                 113.88(4)
_cell_angle_gamma                91.64(5)
_cell_formula_units_Z            2
_cell_length_a                   14.728(7)
_cell_length_b                   15.36(5)
_cell_length_c                   15.369(8)
_cell_measurement_reflns_used    12243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.196
_cell_measurement_theta_min      2.909
_cell_volume                     3167(11)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30531
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.196
_diffrn_reflns_theta_min         2.909
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.099
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         13748
_refine_ls_number_restraints     588
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+58.6233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2451
_refine_ls_wR_factor_ref         0.2485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12243
_reflns_number_total             13748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00541k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7247635--7247639.cif.'
_cod_database_code               7247637
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              61973