A Water-Stable Cationic Metal-Organic Framework with Hydrophobic Pore Surfaces as an Efficient Scavenger of Oxo-Anion Pollutants from Water.
Dutta, Subhajit; Samanta, Partha; Joarder, Biplab; Let, Sumanta; Mahato, Debanjan; Babarao, Ravichandar; Ghosh, Sujit K.; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c13563

data_4518018
_publ_section_title
;
 A Water-Stable Cationic Metal-Organic Framework with Hydrophobic Pore
 Surfaces as an Efficient Scavenger of Oxo-Anion Pollutants from Water.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c13563
_journal_year                    2020
_chemical_formula_sum            'C66 H48 N12 Ni'
_chemical_formula_weight         1067.87
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.595(10)
_cell_length_b                   18.595(10)
_cell_length_c                   23.048(19)
_cell_measurement_reflns_used    3630
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.22
_cell_measurement_theta_min      2.65
_cell_volume                     6902(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100 CMOS chip'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1544
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30009
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.073
_diffrn_reflns_theta_max         25.073
_diffrn_reflns_theta_min         2.190
_diffrn_source                   'Micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.0258
_exptl_absorpt_correction_T_min  0.0093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trigonal
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.2170
_refine_ls_R_factor_gt           0.1330
_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^)+(0.1310P)^2^+10.0361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3093
_refine_ls_wR_factor_ref         0.3549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1225
_reflns_number_total             2681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c13563_si_002.cif
_cod_data_source_block           iMOF2C
_cod_original_cell_volume        6902(9)
_cod_database_code               4518018
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              85384
_shelx_hkl_checksum              20845
_shelx_fab_checksum              33841