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_4518814
_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            'C33 H118 Cu6 N6 O57 S6 Sr'
_chemical_formula_weight         2172.55
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_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_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.82070(5)
_cell_length_b                   17.82070(5)
_cell_length_c                   12.95380(6)
_cell_measurement_reflns_used    22541
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.531847092
_cell_measurement_theta_min      1.27179787926
_cell_volume                     3562.68(2)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.9.1-g449277ff-release'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.9.1-g449277ff-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.542-g41349194-dials-1.9 (Winter, G., 2010)
;
_computing_molecular_graphics    'CRYSTAL MAKER'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
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_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78315
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         36.049
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_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_T_max  1.0
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.052: AIMLESS, version 0.6.2 : 15/01/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.463
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.115
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;
 Flack x determined using 2356 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.392(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         11771
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0574
_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^)+(0.1000P)^2^+0.6667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1847
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                6217
_reflns_number_total             11771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c08833_si_002.cif
_cod_data_source_block           MARMON165_SQ
_cod_depositor_comments
'Adding full bibliography for 4518812--4518814.cif.'
_cod_database_code               4518814
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              68760
_shelx_hkl_checksum              60052