Framework-Catenation Isomerism in Metal-Organic Frameworks and Its Impact on Hydrogen Uptake
Shengqian Ma; Daofeng Sun; Michael Ambrogio; Jacqueline A. Fillinger; Sean Parkin; Hong-Cai Zhou; Journal of the American Chemical Society 129 (2007) 1858–1859; doi:10.1021/ja067435s

data_4109100
_publ_section_title
;
 Framework-Catenation Isomerism in Metal-Organic Frameworks and Its Impact
 on Hydrogen Uptake
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1858
_journal_page_last               1859
_journal_paper_doi               10.1021/ja067435s
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'Cu0.50 (C27H12N7O6)1/3 (H2O)0.50'
_chemical_formula_sum            'C9 H4 Cu0.5 N2.33 O2.5'
_chemical_formula_weight         216.58
_chemical_name_common            " MOF-HTB' "
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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            96
_cell_length_a                   52.993(6)
_cell_length_b                   52.993(6)
_cell_length_c                   52.993(6)
_cell_measurement_temperature    295(2)
_cell_volume                     148818(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            81536
_diffrn_reflns_theta_full        55.95
_diffrn_reflns_theta_max         55.95
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.9558
_exptl_absorpt_correction_T_min  0.9558
_exptl_crystal_density_diffrn    0.232
_exptl_crystal_F_000             10448
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.042
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.009
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         4665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.277
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                3145
_reflns_number_total             4665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja067435ssi20061017_071513.cif
_cod_data_source_block           x05154sq
_cod_original_cell_volume        148815(30)
_cod_original_formula_sum        'C9 H4 Cu0.50 N2.33 O2.50'
_cod_database_code               4109100