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_7709682
_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         'C62 H45 N5 O13 Zn3'
_chemical_formula_sum            'C62 H45 N5 O13 Zn3'
_chemical_formula_weight         1264.14
_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             2021-06-18
_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                85.0430(10)
_cell_angle_beta                 75.3070(10)
_cell_angle_gamma                64.9710(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6898(5)
_cell_length_b                   14.5206(5)
_cell_length_c                   22.7147(8)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.23
_cell_volume                     3667.4(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_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  0.0444
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34123
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.593
_diffrn_reflns_theta_min         2.237
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1123 before and 0.0503 after correction. The Ratio of minimum to maximum transmission is 0.8417. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         16753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0668P)^2^+2.0804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11731
_reflns_number_total             16753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03968g2.cif
_cod_data_source_block           DZU-102
_cod_database_code               7709682
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C14(H14), C17(H17), C16(H16), C21(H21), C4(H4), C31(H31), C3(H3),
 C37(H37), C13(H13), C30(H30), C9(H9), C56(H56), C55(H55), C25(H25), C6(H6),
 C10(H10), C57(H57), C35(H35), C24(H24), C38(H38), C7(H7), C52(H52), C27(H27),
 C34(H34), C46(H46), C53(H53), C49(H49), C42(H42), C41(H41), C28(H28), C47(H47),
  C58(H58), C50(H50), C43(H43), C44(H44)
2.b Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C)
;
_shelx_res_checksum              50272
_shelx_hkl_checksum              71111
_shelx_fab_checksum              13148
_olex2_submission_special_instructions 'No special instructions were received'