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_1567196
_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 Se4 Zn4, O'
_chemical_formula_sum            'C112 H64 N16 O17 Se4 Zn4'
_chemical_formula_weight         2483.11
_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                88.538(2)
_cell_angle_beta                 87.9310(10)
_cell_angle_gamma                81.4230(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4136(3)
_cell_length_b                   15.0054(4)
_cell_length_c                   15.7481(4)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      66.722
_cell_measurement_theta_min      2.808
_cell_volume                     2431.19(11)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30102
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.716
_diffrn_reflns_theta_max         66.716
_diffrn_reflns_theta_min         2.808
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.505
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1147 before and 0.0702 after correction.
The Ratio of minimum to maximum transmission is 0.8260.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         8587
_refine_ls_number_restraints     1185
_refine_ls_restrained_S_all      2.556
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0732
_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^)+(0.0526P)^2^+31.2799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.1998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7140
_reflns_number_total             8587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc02267b2.cif
_cod_data_source_block           cu_250_wsj_0m_a
_cod_depositor_comments
'Adding full bibliography for 1567192--1567197.cif.'
_cod_database_code               1567196
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.933
_shelx_estimated_absorpt_t_min   0.228
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C51A-C46A \\sim C51A-C50A \\sim C55A-C50A \\sim C55A-C54A \\sim C54A-C53A
\\sim C53A-C52A \\sim C52A-
 C49A \\sim C50A-C49A \\sim C49A-C48A \\sim C48A-C45A \\sim C46A-C45A
 with sigma of 0.02
 C41-C45A \\sim C45A-C49A
 with sigma of 0.02
 C57-C46A \\sim C57-C50A
 with sigma of 0.02
 Se2A-N47A \\sim Se2A-N44A
 with sigma of 0.02
 N47A-C46A \\sim N44A-C45A
 with sigma of 0.02
3. Restrained planarity
 Se2A, N44A, C45A, C46A, N47A, C51A, C50A, C49A, C48A, C52A, C54A, C53A, C55A
 with sigma of 0.1
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
6. Others
 Sof(C51A)=Sof(C46A)=Sof(C45A)=Sof(C48A)=Sof(C49A)=Sof(C50A)=Sof(C55A)=
 Sof(H55A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C52A)=Sof(H52A)=
 Sof(N47A)=Sof(Se2A)=Sof(N44A)=1-FVAR(1)
 Sof(Se2)=Sof(N44)=Sof(C45)=Sof(C46)=Sof(N47)=Sof(C48)=Sof(C51)=Sof(C52)=
 Sof(H52)=Sof(C49)=Sof(C50)=Sof(C55)=Sof(H55)=Sof(C54)=Sof(H54)=Sof(C53)=
 Sof(H53)=FVAR(1)
 Fixed Sof: O9(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C30(H30), C31(H31), C32(H32), C33(H33),
  C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
 C43(H43), C52(H52), C55(H55), C54(H54), C53(H53), C56(H56), C58(H58), C59(H59),
  C60(H60), C55A(H55A), C53A(H53A), C54A(H54A), C52A(H52A)
7.b Fitted hexagon refined as free rotating group:
 C52(C49,C50,C55,C54,C53)
7.c Naphthalene refined as free rotating group:
 C51A(C46A,C45A,C48A,C49A,C50A,C55A,C53A,C54A,C52A)
;
_shelx_res_checksum              75144
_olex2_submission_special_instructions 'No special instructions were received'