Super Flexibility of a 2D Cu-Based Porous Coordination Framework on Gas Adsorption in Comparison with a 3D Framework of Identical Composition: Framework Dimensionality-Dependent Gas Adsorptivities
Atsushi Kondo; Hiroshi Kajiro; Hiroshi Noguchi; Lucia Carlucci; Davide M. Proserpio; Gianfranco Ciani; Kenichi Kato; Masaki Takata; Hiroko Seki; Masami Sakamoto; Yoshiyuki Hattori; Fujio Okino; Kazuyuki Maeda; Tomonori Ohba; Katsumi Kaneko; Hirofumi Kanoh; Journal of the American Chemical Society 133 (2011) 10512–10522; doi:10.1021/ja201170c

data_4106369
_publ_section_title
;
 Super Flexibility of a 2D Cu-Based Porous Coordination Framework on Gas
 Adsorption in Comparison with a 3D Framework of Identical Composition:
 Framework Dimensionality-Dependent Gas Adsorptivities
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10512
_journal_page_last               10522
_journal_paper_doi               10.1021/ja201170c
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C22 H16 Cu F6 N4 O6 S2'
_chemical_formula_weight         674.05
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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            16
_cell_length_a                   28.546(4)
_cell_length_b                   28.546(4)
_cell_length_c                   18.064(4)
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     14720(4)
_computing_molecular_graphics    TOPOS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_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  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            38911
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        20
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       column
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;

 R values before squeeze:
 R1 =  0.1599 for   3042 Fo > 4sig(Fo)  and  0.2018 for all   4455 data
 wR2 =  0.4353,  GooF = S =   1.706,  Restrained GooF =    1.718  for all data
   197 parameters refined using     16 restraints

;
_refine_diff_density_max         0.912
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4455
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_obs          0.0992
_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^)+(0.1232P)^2^+137.2623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2754
_refine_ls_wR_factor_obs         0.2606
_reflns_number_observed          3091
_reflns_number_total             4455
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja201170c_si_005.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4106369