Highly sensitive detection of nitrobenzene by a series of fluorescent 2D zinc(ii) metal‒organic frameworks with a flexible triangular ligand
Yang, Xue; Ren, Yixia; Chai, Hongmei; Hou, Xiufang; Wang, Zhixiang; Wang, Jijiang; RSC Advances 11 (2021) 23975–23984; doi:10.1039/D1RA03737D

data_7243165
_publ_section_title
;
 Highly sensitive detection of nitrobenzene by a series of fluorescent 2D
 zinc(ii) metal--organic frameworks with a flexible triangular ligand
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              23975
_journal_page_last               23984
_journal_paper_doi               10.1039/D1RA03737D
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C26 H18 N2 O7 Zn'
_chemical_formula_sum            'C26 H18 N2 O7 Zn'
_chemical_formula_weight         535.79
_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     iterative
_audit_creation_date             2019-10-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-25 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                82.5430(10)
_cell_angle_beta                 86.4380(10)
_cell_angle_gamma                77.6410(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4270(3)
_cell_length_b                   12.0551(5)
_cell_length_c                   13.0522(5)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.523
_cell_measurement_theta_min      3.150
_cell_volume                     1131.16(8)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23964
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.982
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0713 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.8541.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5201
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0585P)^2^+0.8592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4116
_reflns_number_total             5201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra03737d2.cif
_cod_data_source_block           222
_cod_database_code               7243165
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.885
_shelx_estimated_absorpt_t_min   0.796
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H6_$1-H20_$2
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1B) = Uanis(C1A) = Uanis(O2A) = Uanis(O2B) = Uanis(O1A) = Uanis(O1B)
4. Others
 Sof(O1B)=Sof(O2B)=Sof(C1B)=1-FVAR(1)
 Sof(C1A)=Sof(O2A)=Sof(O1A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C7(H7), C5(H5), C20(H20), C3(H3), C18(H18), C22(H22), C23(H23),
 C17(H17), C14(H14), C11(H11), C26(H26), C25(H25), C12(H12), C13(H13)
5.c Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_shelx_res_checksum              71977
_shelx_hkl_checksum              96394
_olex2_submission_special_instructions 'No special instructions were received'