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_4110084
_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            'C25 H59 B25 N3 O15 Zn3'
_chemical_formula_weight         1108.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            8
_cell_length_a                   39.356(5)
_cell_length_b                   14.5154(18)
_cell_length_c                   21.629(3)
_cell_measurement_reflns_used    7361
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.30
_cell_volume                     12356(3)
_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 0.947
_diffrn_measured_fraction_theta_max 0.947
_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  0.1686
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            110362
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.8589
_exptl_absorpt_correction_T_min  0.4206
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       plate
_exptl_crystal_F_000             4520
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.063
_refine_diff_density_max         2.013
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         15324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+15.0450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                11151
_reflns_number_total             15324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076167asi20070815_063752.cif
_cod_data_source_block           s47v_abscor
_cod_database_code               4110084