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_1567197
_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         'C112 H64 N16 O16 S4 Zn4, O'
_chemical_formula_sum            'C112 H64 N16 O17 S4 Zn4'
_chemical_formula_weight         2295.51
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-12-16 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                88.157(3)
_cell_angle_beta                 88.133(3)
_cell_angle_gamma                81.780(3)
_cell_formula_units_Z            1
_cell_length_a                   10.4363(8)
_cell_length_b                   15.0079(11)
_cell_length_c                   15.7667(10)
_cell_measurement_reflns_used    5724
_cell_measurement_temperature    298
_cell_measurement_theta_max      66.623
_cell_measurement_theta_min      4.152
_cell_volume                     2441.9(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8489
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         2.976
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 49028 reflections, Rint = 0.0730
 (35880 with I > 3sig(I), Rint = 0.0704)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+2.2003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7788
_reflns_number_total             8489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc02267b2.cif
_cod_data_source_block           194_wsj_0m_4_a
_cod_depositor_comments
'Adding full bibliography for 1567192--1567197.cif.'
_cod_database_code               1567197
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.820
_shelx_estimated_absorpt_t_min   0.698
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7160(13)
 0.2840(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Others
 Fixed Sof: O9(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
 C40(H40), C43(H43), C44(H44), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54),
  C55(H55)
;
_shelx_res_checksum              6557
_olex2_submission_special_instructions 'No special instructions were received'