Synthesis and Hydrogen Sorption Properties of Carborane Based Metal-Organic Framework Materials
Omar K. Farha; Alexander M. Spokoyny; Karen L. Mulfort; M. Frederick Hawthorne; Chad A. Mirkin; Joseph T. Hupp; Journal of the American Chemical Society 129 (2007) 12680–12681; doi:10.1021/ja076167a

data_4110083
_publ_section_title
;
 Synthesis and Hydrogen Sorption Properties of Carborane Based
 Metal-Organic Framework Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12680
_journal_page_last               12681
_journal_paper_doi               10.1021/ja076167a
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C4 H12 B10 O4'
_chemical_formula_weight         232.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.937(2)
_cell_angle_beta                 74.844(2)
_cell_angle_gamma                62.838(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6388(10)
_cell_length_b                   7.1089(11)
_cell_length_c                   7.1799(11)
_cell_measurement_reflns_used    1948
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.95
_cell_volume                     289.96(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1135
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2713
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9739
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       plate
_exptl_crystal_F_000             118
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0867P)^2^+0.0127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                1160
_reflns_number_total             1353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076167asi20070815_063730.cif
_cod_data_source_block           s57v_abscor
_cod_database_code               4110083