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_7247635
_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_moiety         'C14 H8 N4 S2'
_chemical_formula_sum            'C14 H8 N4 S2'
_chemical_formula_weight         296.36
_chemical_name_systematic
;
 2,5-di(pyridin-4-yl)thiazolo[5,4-d]thiazole 
;
_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
_audit_creation_date             2023-05-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-03 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.658(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.6685(7)
_cell_length_b                   3.78420(10)
_cell_length_c                   10.8705(5)
_cell_measurement_reflns_used    2545
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.9470
_cell_measurement_theta_min      5.9390
_cell_volume                     610.67(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4197
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.174
_diffrn_reflns_theta_min         5.961
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.896
_exptl_absorpt_correction_T_max  0.7721
_exptl_absorpt_correction_T_min  0.3425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0429P)^2^+0.8616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1225
_reflns_number_total             1267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00541k2.cif
_cod_data_source_block           p21c
_cod_depositor_comments
'Adding full bibliography for 7247635--7247639.cif.'
_cod_database_code               7247635
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.772
_shelx_estimated_absorpt_t_min   0.343
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C2(H2), C5(H5)
;
_shelx_res_checksum              97634
_olex2_submission_special_instructions 'No special instructions were received'