Construction of pyridine-functionalized metal-organic frameworks for the detection of flazasulfuron.
Zhao, Xiaoya; Su, Boya; Zhao, Qian; Lv, Wan; Chen, Litong; Huang, Lixin; Li, Xia; Liao, Shengyun; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624011082

data_2312697
_publ_section_title
;
 Construction of pyridine-functionalized metal-organic frameworks for the
 detection of flazasulfuron.
;
_journal_coeditor_code           DG3063
_journal_issue                   12
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624011082
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'[Cu3 (C22 H12 N4 O4)2 (C8 H4 O4)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C60 H36 Cu3 N8 O18, 2(H2 O)'
_chemical_formula_sum            'C60 H40 Cu3 N8 O20'
_chemical_formula_weight         1383.62
_chemical_name_systematic
'Poly[[diaquabis[\m~2~-4'-(pyridin-3-yl)-[2,2':6',2''-terpyridine]-4,4''-dicarboxylato]bis(\m~2~-terephthalato)tricopper(II)] dihydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
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_cell_length_c                   13.9603(14)
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_cell_measurement_temperature    293
_cell_measurement_theta_max      26.8470
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
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;
CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)
;
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;
CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)
;
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;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
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;
olex2.solve (Bourhis <i>et al.</i>,  2015)
;
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_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'two-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0823
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.925
_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            green
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_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.802
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.751
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5025
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0576
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2170
_reflns_number_gt                3270
_reflns_number_total             5025
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3063sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1428.4(2)
_cod_database_code               2312697
_shelx_estimated_absorpt_t_min   0.796
_shelx_estimated_absorpt_t_max   0.814
_shelx_hkl_checksum              27101
_shelx_res_checksum              75875
_shelx_fab_checksum              98267
_cod_database_fobs_code 2312697