Interpenetrated metal–organic frameworks with enhanced photoluminescence for selective recognition of m-xylene from xylene isomers
Zhang, Xiuling; Li, Tingting; Wei, Jiao; Tian, Gao-Hua; Cao, Qing-Ling; Wang, Yu-Jie; Hou, Wen-Li; Zhou, Wen-Feng; Zhang, Zhen-Wei; Hu, Hui; Zhang, Yong-Zheng; Zhang, Da-Shuai; Li, Qing; Geng, Longlong; Dalton Transactions  (2022) –; doi:10.1039/D1DT03968G

data_7709681
_publ_section_title
;
 Interpenetrated metal--organic frameworks with enhanced photoluminescence
 for selective recognition of m-xylene from xylene isomers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03968G
_journal_year                    2022
_chemical_formula_moiety         '0.13(C464 H288 N32 O96 Zn24)'
_chemical_formula_sum            'C56 H36 N6 O12 Zn3'
_chemical_formula_weight         1181.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-18 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.797(11)
_cell_length_b                   27.103(7)
_cell_length_c                   23.411(6)
_cell_measurement_reflns_used    8557
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      48.814
_cell_measurement_theta_min      2.488
_cell_volume                     27155(12)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            86782
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.407
_diffrn_reflns_theta_max         24.407
_diffrn_reflns_theta_min         1.244
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1349 before and 0.0999 after correction.
The Ratio of minimum to maximum transmission is 0.7692.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    0.578
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4800
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         11345
_refine_ls_number_restraints     352
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0821
_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^)+(0.1441P)^2^+104.1518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7430
_reflns_number_total             11345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03968g2.cif
_cod_data_source_block           DZU-101
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               7709681
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C17(H17), C7(H7), C19(H19), C14(H14), C9(H9), C6(H6), C13(H13),
 C16(H16), C3(H3), C4(H4), C20(H20), C22(H22), C26(H26), C23(H23), C25(H25),
 C28(H28), C29(H29)
;
_shelx_res_checksum              95712
_shelx_hkl_checksum              61521
_shelx_fab_checksum              5366
_olex2_submission_special_instructions 'No special instructions were received'