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_7247638
_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         'C40 H20 N8 O8 S6 Zn2, 2(C3 H7 N O)'
_chemical_formula_sum            'C46 H34 N10 O10 S6 Zn2'
_chemical_formula_weight         1209.93
_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                 100.9740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1947(2)
_cell_length_b                   18.5446(2)
_cell_length_c                   15.7154(2)
_cell_measurement_reflns_used    36300
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.5450
_cell_measurement_theta_min      3.6020
_cell_volume                     4919.52(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0483
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            90328
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.928
_diffrn_reflns_theta_min         3.541
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.173
_exptl_absorpt_correction_T_max  0.7051
_exptl_absorpt_correction_T_min  0.2610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.567
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10207
_refine_ls_number_restraints     394
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0730
_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^)+(0.0599P)^2^+37.1028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9065
_reflns_number_total             10207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00541k2.cif
_cod_data_source_block           1-Zn
_cod_depositor_comments
'Adding full bibliography for 7247635--7247639.cif.'
_cod_database_code               7247638
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.705
_shelx_estimated_absorpt_t_min   0.261
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C1, C2, C3, C4, C5, N1
 with sigma of 0.1
 C15, C16, C17, C18, C19, N5
 with sigma of 0.1
 C10, C11, C12, C13, C14, N4
 with sigma of 0.1
3. Rigid bond restraints
 N6, N2, N7, N3, N50, N60, N5, N1, N4, N8, C35, C34, C22, C8, C52, C51, C50,
 C61, C60, C62, C16, C3, C15, C17, C19, C12, C27, C40, C30, C2, C18, C29, C4,
 C32, C5, C20, C39, C28, C1, C11, C23, C37, C31, C33, C6, C13, C14, C7, C9, C36,
  C25, C26, C38, C10, C24, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
N6 \\sim N2 \\sim N7 \\sim N3 \\sim N50 \\sim N60 \\sim N5 \\sim N1 \\sim N4
\\sim N8 \\sim C35 \\sim C34 \\sim C22 \\sim C8 \\sim C52 \\sim C51 \\sim C50
\\sim C61 \\sim C60 \\sim C62 \\sim C16 \\sim C3 \\sim C15 \\sim C17 \\sim C19
\\sim C12 \\sim C27 \\sim C40 \\sim C30 \\sim C2 \\sim C18 \\sim C29 \\sim C4
\\sim C32 \\sim C5 \\sim C20 \\sim C39 \\sim C28 \\sim C1 \\sim C11 \\sim C23
\\sim C37 \\sim C31 \\sim C33 \\sim C6 \\sim C13 \\sim C14 \\sim C7 \\sim C9
\\sim C36 \\sim C25 \\sim C26 \\sim C38 \\sim C10 \\sim C24 \\sim C21: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
5.a Me refined with riding coordinates:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C61(H61A,H61B,H61C), C62(H62A,H62B,
 H62C)
5.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C60(H60), C16(H16), C15(H15), C19(H19), C12(H12), C27(H27), C2(H2),
 C18(H18), C4(H4), C32(H32), C5(H5), C28(H28), C1(H1), C11(H11), C37(H37),
 C31(H31), C13(H13), C14(H14), C25(H25), C26(H26), C38(H38)
;
_shelx_res_checksum              53714
_olex2_submission_special_instructions 'No special instructions were received'