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_2312696
_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 Cl2 (H2 O)], H2 O'
_chemical_formula_moiety         'C44 H26 Cl2 Cu3 N8 O9, H2 O'
_chemical_formula_sum            'C44 H28 Cl2 Cu3 N8 O10'
_chemical_formula_weight         1090.26
_chemical_name_systematic
'Poly[[aquadichlorido[\m~4~-4'-(pyridin-4-yl)-[2,2':6',2''-terpyridine]-4,4''-dicarboxylato][\m~3~-3'-(pyridin-4-yl)-[2,2':6',2''-terpyridine]-4,4''-dicarboxylato]tricopper(II)] monohydrate]'
_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   mixed
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_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                105.621(5)
_cell_angle_beta                 112.318(5)
_cell_angle_gamma                91.390(4)
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_cell_length_b                   13.8055(7)
_cell_length_c                   14.5447(8)
_cell_measurement_reflns_used    3732
_cell_measurement_temperature    293
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;
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
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SHELXL2018 (Sheldrick, 2015)
;
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;
olex2.solve (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_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  0.0467
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_min         3.024
_diffrn_source                   'fine-focus sealed X-ray tube'
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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         0.874
_refine_diff_density_min         -0.486
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0449P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                5541
_reflns_number_total             8061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3063sup1.cif
_cod_data_source_block           I
_cod_database_code               2312696
_shelx_estimated_absorpt_t_min   0.714
_shelx_estimated_absorpt_t_max   0.737
_shelx_hkl_checksum              14202
_shelx_res_checksum              64097
_cod_database_fobs_code 2312696