Double-Step Gas Sorption of a Two-Dimensional Metal-Organic Framework
Atsushi Kondo; Hiroshi Noguchi; Lucia Carlucci; Davide M. Proserpio; Gianfranco Ciani; Hiroshi Kajiro; Tomonori Ohba; Hirofumi Kanoh; Katsumi Kaneko; Journal of the American Chemical Society 129 (2007) 12362–12363; doi:10.1021/ja073568h

data_4110004
_publ_section_title
;
 Double-Step Gas Sorption of a Two-Dimensional Metal-Organic Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12362
_journal_page_last               12363
_journal_paper_doi               10.1021/ja073568h
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C22 H16 Cu F6 N4 O6 S2'
_chemical_formula_weight         674.05
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.344(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.08(2)
_cell_length_b                   15.096(14)
_cell_length_c                   16.136(15)
_cell_measurement_reflns_used    623
_cell_measurement_temperature    298
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      4.5
_cell_volume                     6144(9)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      298
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_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  0.2536
_diffrn_reflns_av_sigmaI/netI    0.3466
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32550
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.76
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       plate
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.611
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         6776
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.3117
_refine_ls_R_factor_obs          0.1415
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1766P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4225
_refine_ls_wR_factor_obs         0.3556
_reflns_number_observed          1928
_reflns_number_total             6776
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja073568hsi20070518_083938.cif
_cod_data_source_block           2a
_cod_original_cell_volume        6144(10)
_cod_database_code               4110004
_exptl_absorpt_correction_nazim  4.73
_diffrn_measurement_domega       0.50
_diffrn_measurement_rtime        120