Building an emission library of donor-acceptor-donor type linker-based luminescent metal-organic frameworks.
Xia, Hai-Lun; Zhou, Kang; Wu, Shenjie; Ren, Daming; Xing, Kai; Guo, Jiandong; Wang, Xiaotai; Liu, Xiao-Yuan; Li, Jing; Chemical science 13 (2022) 8036–8044; doi:10.1039/d2sc02267b

data_1567195
_publ_section_title
;
 Building an emission library of donor-acceptor-donor type linker-based
 luminescent metal-organic frameworks.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              8036
_journal_page_last               8044
_journal_paper_doi               10.1039/d2sc02267b
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C12 H6 N6 S Zn'
_chemical_formula_sum            'C12 H6 N6 S Zn'
_chemical_formula_weight         331.66
_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_Hall           'I 4bw'
_space_group_name_H-M_alt        'I 41'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-01-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-12-16 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.5490(14)
_cell_length_b                   16.5490(14)
_cell_length_c                   12.4563(12)
_cell_measurement_reflns_used    5961
_cell_measurement_temperature    190.0
_cell_measurement_theta_max      60.144
_cell_measurement_theta_min      3.285
_cell_volume                     3411.4(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      190.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2887
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.866
_diffrn_reflns_theta_min         3.286
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1318 before and 0.0798 after correction.
The Ratio of minimum to maximum transmission is 0.7348.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.617
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details
;
 Flack x determined using 1106 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(4)
_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     170
_refine_ls_number_reflns         2887
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1383P)^2^+1.6530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1932
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.875
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                2751
_reflns_number_total             2887
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc02267b2.cif
_cod_data_source_block           b_tw_sq
_cod_depositor_comments
'Adding full bibliography for 1567192--1567197.cif.'
_cod_original_cell_volume        3411.4(7)
_cod_database_code               1567195
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.820
_shelx_estimated_absorpt_t_min   0.789
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.521(5)
 0.479(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(N6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(S5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C13(H13), C12(H12), C15(H15), C16(H16)
5.b Fitted hexagon refined as free rotating group:
 C9(C8,C13,C12,C11,C10)
;
_shelx_res_checksum              78240
_shelx_fab_checksum              4132
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'