Fluorous Metal-Organic Frameworks for High-Density Gas Adsorption
Chi Yang; Xiaoping Wang; Mohammad A. Omary; Journal of the American Chemical Society 129 (2007) 15454–15455; doi:10.1021/ja0775265

data_4110300
_publ_contact_author_address
;Department of Chemistry
University of North Texas
Denton, TX 76203
;
_publ_contact_author_email       omary@unt.edu
_publ_contact_author_name        'Mohammad A. Omary'
_publ_contact_author_phone       (940)565-2443
_publ_section_title
;
 Fluorous Metal-Organic Frameworks for High-Density Gas Adsorption
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15454
_journal_page_last               15455
_journal_paper_doi               10.1021/ja0775265
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C24 Ag6 F36 N18'
_chemical_formula_sum            'C24 Ag6 F36 N18'
_chemical_formula_weight         1871.64
_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_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                   13.4273(7)
_cell_length_b                   13.4273(7)
_cell_length_c                   39.175(4)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.38
_cell_volume                     7063.0(9)
_computing_cell_refinement       'APEX2 (Bruker-AXS 2005-2007)'
_computing_data_collection       'APEX2 (Bruker-AXS 2005-2007)'
_computing_data_reduction        'APEX2 (Bruker-AXS 2005-2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0169
_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       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            33849
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  0.6716
_exptl_absorpt_correction_T_min  0.4565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+87.6842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                2622
_reflns_number_total             3137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0775265-file001.cif
_cod_data_source_block           FMOF-1
_cod_original_cell_volume        7063.0(8)
_cod_database_code               4110300