Surface Interactions and Quantum Kinetic Molecular Sieving for H2 and D2 Adsorption on a Mixed Metal-Organic Framework Material
Banglin Chen; Xuebo Zhao; Apipong Putkham; Kunlun Hong; Emil B. Lobkovsky; Eric J. Hurtado; Ashleigh J. Fletcher; K. Mark Thomas; Journal of the American Chemical Society 130 (2008) 6411–6423; doi:10.1021/ja710144k

data_4107771
_publ_section_title
;
 Surface Interactions and Quantum Kinetic Molecular Sieving for H2 and D2
 Adsorption on a Mixed Metal-Organic Framework Material
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6411
_journal_page_last               6423
_journal_paper_doi               10.1021/ja710144k
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C40 H26 Cu N4 O14 Zn3'
_chemical_formula_sum            'C40 H26 Cu N4 O14 Zn3'
_chemical_formula_weight         1046.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.645(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.254(4)
_cell_length_b                   9.4592(9)
_cell_length_c                   18.4138(16)
_cell_measurement_reflns_used    4023
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.06
_cell_measurement_theta_min      2.44
_cell_volume                     7104.0(11)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46667
_diffrn_reflns_theta_full        23.49
_diffrn_reflns_theta_max         23.49
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.6896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_description       plate
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.459
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         9959
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.607
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                4937
_reflns_number_total             9959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710144k-file003.cif
_cod_data_source_block           MMOF1
_cod_original_cell_volume        7103.9(11)
_cod_database_code               4107771