Multivariate Metal-Organic Frameworks for the Simultaneous Capture of Organic and Inorganic Contaminants from Water.
Mon, Marta; Bruno, Rosaria; Tiburcio, Estefania; Viciano-Chumillas, Marta; Kalinke, Lucas H. G.; Ferrando-Soria, Jesús; Armentano, Donatella; Pardo, Emilio; Journal of the American Chemical Society 141 (2019) 13601–13609; doi:10.1021/jacs.9b06250

data_4128887
_publ_section_title
;
 Multivariate Metal-Organic Frameworks for the Simultaneous Capture of
 Organic and Inorganic Contaminants from Water.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13601
_journal_page_last               13609
_journal_paper_doi               10.1021/jacs.9b06250
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C30 H102 Ba Cu6 N6 O56 S3'
_chemical_formula_weight         2057.93
_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
_audit_creation_date             2018-04-17
_audit_creation_method           'XIA2 0.5.542-g41349194-dials-1.9'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.90660(4)
_cell_length_b                   17.90660(4)
_cell_length_c                   13.21800(6)
_cell_measurement_reflns_used    32260
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.8671597451
_cell_measurement_theta_min      1.26739481442
_cell_volume                     3670.48(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_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'data_PILATUS_2M_S_N_24_0107_Diamond'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            80907
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         36.006
_diffrn_reflns_theta_min         1.273
_exptl_absorpt_coefficient_mu    2.141
_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            blue
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.852
_exptl_transmission_factor_min   0.809
_platon_squeeze_details
;
;
_refine_diff_density_max         2.460
_refine_diff_density_min         -1.990
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details
;
 Flack x determined using 3099 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.143(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         12169
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0601
_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^)+(0.1311P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1897
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                7818
_reflns_number_total             12169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b06250_si_003.cif
_cod_data_source_block           SERIMETH_Ba_SQ
_cod_database_code               4128887
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              65429
_shelx_hkl_checksum              69085