A Water-Stable Zinc(II)-Organic Framework as a Multiresponsive Luminescent Sensor for Toxic Heavy Metal Cations, Oxyanions and Organochlorine Pesticides in Aqueous Solution
Wang, Xiaoqing; Feng, Dou-Dou; Tang, Jing; Zhao, Yu-Di; Li, Jun; Yang, Jie; Kim, Chan Kyung; Su, Feng; Dalton Transactions  (2019) –; doi:10.1039/C9DT03195B

data_7701375
_publ_section_title
;
 A Water-Stable Zinc(II)-Organic Framework as a Multiresponsive
 Luminescent Sensor for Toxic Heavy Metal Cations, Oxyanions and
 Organochlorine Pesticides in Aqueous Solution
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03195B
_journal_year                    2019
_chemical_formula_moiety         'C35 H20 N2 O11 Zn3, H2 O'
_chemical_formula_sum            'C35 H22 N2 O12 Zn3'
_chemical_formula_weight         858.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
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_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-18 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.401(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   15.1844(15)
_cell_length_c                   21.2695(18)
_cell_measurement_reflns_used    4352
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.280
_cell_measurement_theta_min      2.308
_cell_volume                     7445.8(13)
_computing_cell_refinement       'SAINT v6.02A (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1646
_diffrn_reflns_av_unetI/netI     0.2450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17883
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.308
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_type   none
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.512
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_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^)+(0.0438P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2581
_reflns_number_total             6569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03195b2.cif
_cod_data_source_block           190619a_sq
_cod_original_cell_volume        7445.9(12)
_cod_database_code               7701375
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C11(H11A), C9(H9), C7(H7), C13(H13), C3(H3), C30(H30), C6(H6),
 C16(H16), C19(H19), C32(H32), C34(H34), C25(H25), C33(H33), C28(H28), C27(H27),
  C35(H35), C24(H24), C29(H29)
;
_shelx_res_checksum              43924
_shelx_fab_checksum              84052
_olex2_submission_special_instructions 'No special instructions were received'