Fluorous Metal-Organic Frameworks with Superior Adsorption and Hydrophobic Properties toward Oil Spill Cleanup and Hydrocarbon Storage
Chi Yang; Ushasree Kaipa; Qian Zhang Mather; Xiaoping Wang; Vladimir Nesterov; Augustin F. Venero; Mohammad A. Omary; Journal of the American Chemical Society 133 (2011) 18094–18097; doi:10.1021/ja208408n

data_4107116
_publ_section_title
;
 Fluorous Metal-Organic Frameworks with Superior Adsorption and
 Hydrophobic Properties toward Oil Spill Cleanup and Hydrocarbon Storage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18094
_journal_page_last               18097
_journal_paper_doi               10.1021/ja208408n
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C24 Ag6 F36 N18, 2(C7 H8)'
_chemical_formula_sum            'C38 H16 Ag6 F36 N18'
_chemical_formula_weight         2055.91
_chemical_name_common            FMOF-1,2toluene
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3664(7)
_cell_length_b                   13.3664(7)
_cell_length_c                   39.316(4)
_cell_measurement_reflns_used    8466
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.38
_cell_volume                     7024.2(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            37904
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_description       block
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3381
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+27.6842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                2856
_reflns_number_total             3381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208408n_si_002_1.cif
_cod_data_source_block           FMOF-1.2toluene
_cod_original_cell_volume        7024.3(9)
_cod_database_code               4107116