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_4109099
_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         'Cu6 (C27H12N7O6)4 (H2O)6'
_chemical_formula_sum            'C108 H48 Cu6 N28 O30'
_chemical_formula_weight         866.33
_chemical_name_common            ' MOF-HTB '
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                120.00
_cell_formula_units_Z            12
_cell_length_a                   37.291(2)
_cell_length_b                   37.291(2)
_cell_length_c                   92.159(3)
_cell_measurement_temperature    258(2)
_cell_volume                     110988(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      258(2)
_diffrn_measured_fraction_theta_full 0.684
_diffrn_measured_fraction_theta_max 0.684
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            12274
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.9303
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    0.467
_exptl_crystal_description       block
_exptl_crystal_F_000             15672
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.637
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         1807
_refine_ls_number_restraints     611
_refine_ls_restrained_S_all      1.475
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.1080
_refine_ls_shift/su_max          0.430
_refine_ls_shift/su_mean         0.063
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3272
_refine_ls_wR_factor_ref         0.3451
_reflns_number_gt                1352
_reflns_number_total             2636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja067435ssi20061017_071454.cif
_cod_data_source_block           r3bpsq
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4109099