Highly Efficient Removal of Neonicotinoid Insecticides by Thioether-Based (Multivariate) Metal-Organic Frameworks.
Negro, Cristina; Martínez Pérez-Cejuela, Héctor; Simó-Alfonso, Ernesto F; Herrero-Martínez, José Manuel; Bruno, Rosaria; Armentano, Donatella; Ferrando-Soria, Jesús; Pardo, Emilio; ACS applied materials & interfaces 13 (2021) 28424–28432; doi:10.1021/acsami.1c08833

data_4518812
_publ_section_title
;
 Highly Efficient Removal of Neonicotinoid Insecticides by Thioether-Based
 (Multivariate) Metal-Organic Frameworks.
;
_journal_issue                   24
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              28424
_journal_page_last               28432
_journal_paper_doi               10.1021/acsami.1c08833
_journal_volume                  13
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C43 H75 Cl Cu6 N10 O30 S6 Sr'
_chemical_formula_weight         1908.80
_space_group_crystal_system      hexagonal
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_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   18.0282(8)
_cell_length_b                   18.0282(8)
_cell_length_c                   13.0723(8)
_cell_measurement_reflns_used    9420
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      2.3
_cell_volume                     3679.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            50563
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.224
_diffrn_reflns_theta_min         2.032
_exptl_absorpt_coefficient_mu    2.710
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.628
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.271
_refine_ls_abs_structure_details
;
 Flack x determined using 1558 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.445(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4941
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1869P)^2^+11.8811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2761
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3812
_reflns_number_total             4941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c08833_si_003.cif
_cod_data_source_block           Meth_Mecys_ACE
_cod_depositor_comments
'Adding full bibliography for 4518812--4518814.cif.'
_cod_original_cell_volume        3679.5(4)
_cod_database_code               4518812
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              4384
_shelx_hkl_checksum              11981