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_4110002
_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            'C26 H30 Cu F6 N4 O9 S2'
_chemical_formula_weight         784.20
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.743(9)
_cell_length_b                   14.723(8)
_cell_length_c                   14.352(8)
_cell_measurement_reflns_used    17282
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      57.8
_cell_measurement_theta_min      5.6
_cell_volume                     3538(3)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50823
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       cube
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.145
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.502(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         9385
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_obs          0.0579
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+5.1694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1727
_refine_ls_wR_factor_obs         0.1652
_reflns_number_observed          8238
_reflns_number_total             9385
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja073568hsi20070518_083909.cif
_cod_data_source_block           1
_cod_database_code               4110002
_exptl_absorpt_correction_nazim  10.1
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        20