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#$Date: 2024-01-06 09:55:54 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247639.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247639
loop_
_publ_author_name
'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.'
_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            'C28 H16 N4 O5 S2 Zn'
_chemical_formula_weight         617.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 96.56(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.53(2)
_cell_length_b                   8.664(3)
_cell_length_c                   22.10(2)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.34
_cell_volume                     6188(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34533
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.802
_diffrn_reflns_theta_max         24.802
_diffrn_reflns_theta_min         1.855
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0410P)²+2.0705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4599
_reflns_number_total             5310
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00541k2.cif
_cod_data_source_block           2-Zn
_cod_depositor_comments
'Adding full bibliography for 7247635--7247639.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7247639
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.5484
_shelx_estimated_absorpt_t_max   0.7461
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.53330(2) 0.88867(2) 0.51108(2) 0.03195(9) Uani 1 1 d . . . . .
S1 S 0.65312(2) 0.18547(7) 0.52187(4) 0.05777(19) Uani 1 1 d . . . . .
S2 S 0.77293(2) 0.20354(7) 0.59699(3) 0.05546(18) Uani 1 1 d . . . . .
O2 O 0.49927(5) 0.8023(2) 0.57370(7) 0.0527(4) Uani 1 1 d . . . . .
O1 O 0.44895(5) 0.97110(18) 0.55346(7) 0.0532(4) Uani 1 1 d . . . . .
O3 O 0.49136(5) 0.21277(19) 0.94849(7) 0.0516(4) Uani 1 1 d . . . . .
N1 N 0.57881(5) 0.7292(2) 0.51353(8) 0.0375(4) Uani 1 1 d . . . . .
O4 O 0.44140(5) 0.04223(18) 0.92685(7) 0.0525(4) Uani 1 1 d . . . . .
O5 O 0.37683(5) 0.5932(2) 0.75723(9) 0.0742(6) Uani 1 1 d . . . . .
N2 N 0.70476(6) 0.3967(2) 0.56360(10) 0.0500(5) Uani 1 1 d . . . . .
N3 N 0.72076(6) -0.0069(2) 0.55583(10) 0.0556(5) Uani 1 1 d . . . . .
C6 C 0.66710(7) 0.3742(2) 0.53885(11) 0.0428(5) Uani 1 1 d . . . . .
C3 C 0.63704(7) 0.4979(2) 0.52802(10) 0.0405(5) Uani 1 1 d . . . . .
C15 C 0.46489(7) 0.8581(3) 0.58125(9) 0.0410(5) Uani 1 1 d . . . . .
C5 C 0.57176(8) 0.5926(3) 0.48793(11) 0.0500(6) Uani 1 1 d . . . . .
H5 H 0.5465 0.5758 0.4646 0.060 Uiso 1 1 calc R U . . .
C25 C 0.43517(7) 0.2838(3) 0.87947(9) 0.0419(5) Uani 1 1 d . . . . .
C26 C 0.44836(7) 0.4343(3) 0.87937(10) 0.0483(6) Uani 1 1 d . . . . .
H26 H 0.4708 0.4652 0.9065 0.058 Uiso 1 1 calc R U . . .
C16 C 0.44152(7) 0.7850(2) 0.62659(9) 0.0393(5) Uani 1 1 d . . . . .
C4 C 0.59963(7) 0.4757(3) 0.49401(11) 0.0525(6) Uani 1 1 d . . . . .
H4 H 0.5934 0.3812 0.4752 0.063 Uiso 1 1 calc R U . . .
C21 C 0.45620(7) 0.6536(3) 0.65721(10) 0.0438(5) Uani 1 1 d . . . . .
H21 H 0.4807 0.6092 0.6479 0.053 Uiso 1 1 calc R U . . .
C24 C 0.40192(8) 0.2403(3) 0.83995(11) 0.0569(7) Uani 1 1 d . . . . .
H24 H 0.3921 0.1395 0.8407 0.068 Uiso 1 1 calc R U . . .
C28 C 0.45758(7) 0.1712(3) 0.92181(9) 0.0405(5) Uani 1 1 d . . . . .
C22 C 0.39656(8) 0.4917(3) 0.79897(11) 0.0558(7) Uani 1 1 d . . . . .
C8 C 0.70203(7) 0.1316(2) 0.55007(12) 0.0471(6) Uani 1 1 d . . . . .
C23 C 0.38261(8) 0.3448(3) 0.79877(12) 0.0619(7) Uani 1 1 d . . . . .
H23 H 0.3603 0.3143 0.7713 0.074 Uiso 1 1 calc R U . . .
C27 C 0.42873(8) 0.5392(3) 0.83966(11) 0.0565(6) Uani 1 1 d . . . . .
H27 H 0.4373 0.6417 0.8404 0.068 Uiso 1 1 calc R U . . .
C18 C 0.38363(8) 0.7811(3) 0.68367(11) 0.0553(6) Uani 1 1 d . . . . .
H18 H 0.3587 0.8234 0.6924 0.066 Uiso 1 1 calc R U . . .
C9 C 0.75861(7) 0.0148(3) 0.58022(11) 0.0461(6) Uani 1 1 d . . . . .
C7 C 0.72412(7) 0.2580(3) 0.56916(11) 0.0465(6) Uani 1 1 d . . . . .
C17 C 0.40470(8) 0.8461(3) 0.64003(10) 0.0491(6) Uani 1 1 d . . . . .
H17 H 0.3939 0.9329 0.6191 0.059 Uiso 1 1 calc R U . . .
C19 C 0.39950(7) 0.6534(3) 0.71441(11) 0.0503(6) Uani 1 1 d . . . . .
C1 C 0.61535(7) 0.7514(3) 0.54510(12) 0.0500(6) Uani 1 1 d . . . . .
H1 H 0.6211 0.8476 0.5627 0.060 Uiso 1 1 calc R U . . .
C20 C 0.43551(8) 0.5878(3) 0.70067(11) 0.0502(6) Uani 1 1 d . . . . .
H20 H 0.4457 0.4992 0.7208 0.060 Uiso 1 1 calc R U . . .
C2 C 0.64492(7) 0.6404(3) 0.55299(12) 0.0515(6) Uani 1 1 d . . . . .
H2 H 0.6703 0.6613 0.5752 0.062 Uiso 1 1 calc R U . . .
C10 C 0.78798(8) -0.1102(3) 0.59320(12) 0.0508(6) Uani 1 1 d . . . . .
C13 C 0.82847(9) -0.0850(3) 0.61627(13) 0.0646(7) Uani 1 1 d . . . . .
H13 H 0.8382 0.0146 0.6244 0.078 Uiso 1 1 calc R U . . .
N4 N 0.84325(10) -0.3514(3) 0.61601(15) 0.0953(10) Uani 1 1 d . . . . .
C11 C 0.77619(10) -0.2592(3) 0.58061(17) 0.0824(10) Uani 1 1 d . . . . .
H11 H 0.7493 -0.2824 0.5641 0.099 Uiso 1 1 calc R U . . .
C14 C 0.85406(10) -0.2088(4) 0.62699(15) 0.0797(9) Uani 1 1 d . . . . .
H14 H 0.8812 -0.1900 0.6433 0.096 Uiso 1 1 calc R U . . .
C12 C 0.80490(13) -0.3730(4) 0.5929(2) 0.1058(14) Uani 1 1 d . . . . .
H12 H 0.7965 -0.4740 0.5841 0.127 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 159.85(7) 5_676 . ?
O1 Zn1 O4 87.48(16) 5_676 2_666 ?
O2 Zn1 O4 89.49(15) . 2_666 ?
O1 Zn1 N1 99.41(12) 5_676 . ?
O2 Zn1 N1 100.72(12) . . ?
O4 Zn1 N1 101.07(12) 2_666 . ?
O1 Zn1 O3 90.19(15) 5_676 6_565 ?
O2 Zn1 O3 85.88(16) . 6_565 ?
O4 Zn1 O3 159.97(7) 2_666 6_565 ?
N1 Zn1 O3 98.94(12) . 6_565 ?
O1 Zn1 Zn1 75.38(10) 5_676 5_676 ?
O2 Zn1 Zn1 84.52(11) . 5_676 ?
O4 Zn1 Zn1 85.12(11) 2_666 5_676 ?
N1 Zn1 Zn1 171.84(5) . 5_676 ?
O3 Zn1 Zn1 75.04(11) 6_565 5_676 ?
C8 S1 C6 88.17(13) . . ?
C7 S2 C9 88.13(13) . . ?
C15 O2 Zn1 121.33(16) . . ?
C15 O1 Zn1 133.85(17) . 5_676 ?
C28 O3 Zn1 133.55(17) . 6_566 ?
C5 N1 C1 117.29(18) . . ?
C5 N1 Zn1 120.70(17) . . ?
C1 N1 Zn1 121.74(17) . . ?
C28 O4 Zn1 120.57(16) . 2_646 ?
C19 O5 C22 117.4(2) . . ?
C6 N2 C7 108.2(2) . . ?
C9 N3 C8 107.9(2) . . ?
N2 C6 C3 123.0(2) . . ?
N2 C6 S1 116.50(16) . . ?
C3 C6 S1 120.5(2) . . ?
C2 C3 C4 117.6(2) . . ?
C2 C3 C6 120.6(2) . . ?
C4 C3 C6 121.8(2) . . ?
O1 C15 O2 124.9(2) . . ?
O1 C15 C16 117.3(2) . . ?
O2 C15 C16 117.8(2) . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C24 C25 C26 119.2(2) . . ?
C24 C25 C28 121.2(2) . . ?
C26 C25 C28 119.6(2) . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C17 C16 C21 118.2(2) . . ?
C17 C16 C15 120.9(2) . . ?
C21 C16 C15 120.8(2) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C20 C21 C16 121.3(2) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
O3 C28 O4 125.4(2) . . ?
O3 C28 C25 117.0(2) . . ?
O4 C28 C25 117.6(2) . . ?
C23 C22 C27 121.3(2) . . ?
C23 C22 O5 117.9(3) . . ?
C27 C22 O5 120.8(3) . . ?
N3 C8 C7 118.3(2) . . ?
N3 C8 S1 132.22(19) . . ?
C7 C8 S1 109.43(19) . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C22 C27 C26 119.2(3) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C17 C18 C19 119.5(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
N3 C9 C10 123.1(2) . . ?
N3 C9 S2 116.40(17) . . ?
C10 C9 S2 120.5(2) . . ?
C8 C7 N2 117.7(2) . . ?
C8 C7 S2 109.20(19) . . ?
N2 C7 S2 133.06(19) . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C20 C19 O5 122.6(2) . . ?
C20 C19 C18 120.7(2) . . ?
O5 C19 C18 116.7(2) . . ?
N1 C1 C2 123.1(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C11 C10 C13 117.4(2) . . ?
C11 C10 C9 120.1(3) . . ?
C13 C10 C9 122.5(2) . . ?
C14 C13 C10 118.7(3) . . ?
C14 C13 H13 120.6 . . ?
C10 C13 H13 120.6 . . ?
C14 N4 C12 115.8(3) . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
N4 C14 C13 124.7(3) . . ?
N4 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
N4 C12 C11 125.2(3) . . ?
N4 C12 H12 117.4 . . ?
C11 C12 H12 117.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.008(3) 5_676 ?
Zn1 O2 2.013(3) . ?
Zn1 O4 2.018(3) 2_666 ?
Zn1 N1 2.021(3) . ?
Zn1 O3 2.029(3) 6_565 ?
Zn1 Zn1 2.900(3) 5_676 ?
S1 C8 1.707(3) . ?
S1 C6 1.727(3) . ?
S2 C7 1.703(3) . ?
S2 C9 1.729(3) . ?
O2 C15 1.247(3) . ?
O1 C15 1.238(3) . ?
O1 Zn1 2.008(3) 5_676 ?
O3 C28 1.240(3) . ?
O3 Zn1 2.029(3) 6_566 ?
N1 C5 1.320(3) . ?
N1 C1 1.322(3) . ?
O4 C28 1.246(3) . ?
O4 Zn1 2.018(3) 2_646 ?
O5 C19 1.368(3) . ?
O5 C22 1.379(3) . ?
N2 C6 1.298(3) . ?
N2 C7 1.355(3) . ?
N3 C9 1.300(4) . ?
N3 C8 1.345(3) . ?
C6 C3 1.452(3) . ?
C3 C2 1.365(4) . ?
C3 C4 1.369(4) . ?
C15 C16 1.469(4) . ?
C5 C4 1.356(3) . ?
C5 H5 0.9300 . ?
C25 C24 1.364(4) . ?
C25 C26 1.373(4) . ?
C25 C28 1.484(3) . ?
C26 C27 1.370(4) . ?
C26 H26 0.9300 . ?
C16 C17 1.373(4) . ?
C16 C21 1.382(3) . ?
C4 H4 0.9300 . ?
C21 C20 1.359(4) . ?
C21 H21 0.9300 . ?
C24 C23 1.383(4) . ?
C24 H24 0.9300 . ?
C22 C23 1.351(4) . ?
C22 C27 1.363(4) . ?
C8 C7 1.351(4) . ?
C23 H23 0.9300 . ?
C27 H27 0.9300 . ?
C18 C17 1.367(4) . ?
C18 C19 1.368(4) . ?
C18 H18 0.9300 . ?
C9 C10 1.450(3) . ?
C17 H17 0.9300 . ?
C19 C20 1.367(4) . ?
C1 C2 1.357(3) . ?
C1 H1 0.9300 . ?
C20 H20 0.9300 . ?
C2 H2 0.9300 . ?
C10 C11 1.367(4) . ?
C10 C13 1.375(4) . ?
C13 C14 1.362(4) . ?
C13 H13 0.9300 . ?
N4 C14 1.300(4) . ?
N4 C12 1.306(5) . ?
C11 C12 1.364(4) . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?
