Hydrogen Storage in New Metal‒Organic Frameworks
Tranchemontagne, David J.; Park, Kyo Sung; Furukawa, Hiroyasu; Eckert, Juergen; Knobler, Carolyn B.; Yaghi, Omar M.; The Journal of Physical Chemistry C 116 (2012) 13143–; doi:10.1021/jp302356q

data_1507797
_publ_section_title
;
 Hydrogen Storage in New Metal--Organic Frameworks
;
_journal_issue                   24
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              13143
_journal_paper_doi               10.1021/jp302356q
_journal_volume                  116
_journal_year                    2012
_chemical_formula_moiety         'C24 H12 Cu9 N12 O23'
_chemical_formula_sum            'C24 H12 Cu9 N12 O23'
_chemical_formula_weight         1408.41
_chemical_name_common            mof325
_chemical_name_systematic
; 
 Cu3[(Cu3O)(PyC)3(NO3)]2.(DEF)18(NMP)3(H2O)8 
;
_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            16
_cell_length_a                   42.606(3)
_cell_length_b                   42.606(3)
_cell_length_c                   42.606(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      0.9
_cell_volume                     77341(9)
_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      258(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2083
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            33974
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.8042
_exptl_absorpt_correction_T_min  0.7689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             10960
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.670
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         2053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.670
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0573
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.2157
_reflns_number_gt                1186
_reflns_number_total             2053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp302356q_si_002.cif
_cod_data_source_block           mof-325
_cod_depositor_comments
'Adding full bibliography for 1507796--1507800.cif.'
_cod_original_cell_volume        77342(9)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               1507797