Adsorption of Gases and Vapors on Nanoporous Ni2(4,4'-Bipyridine)3(NO3)4 Metal-Organic Framework Materials Templated with Methanol and Ethanol: Structural Effects in Adsorption Kinetics
Ashleigh J. Fletcher; Edmund J. Cussen; Darren Bradshaw; Matthew J. Rosseinsky; K. Mark Thomas; Journal of the American Chemical Society 126 (2004) 9750–9759; doi:10.1021/ja0490267

data_4112836
_publ_contact_author
;
      Matthew J. Rosseinsky
      Inorganic Chemistry Laboratory
      University of Oxford
      South Parks Road
      Oxford OX1 3QR
      UK
;
_publ_contact_author_email       matthew.rosseinsky@chem.ox.ac.uk
_publ_contact_author_fax         '(44) 1865 272690'
_publ_contact_author_phone       '(44) 1865 272695'
_publ_section_title
;
 Adsorption of Gases and Vapors on Nanoporous Ni2(4,4'-Bipyridine)3(NO3)4
 Metal-Organic Framework Materials Templated with Methanol and Ethanol:
 Structural Effects in Adsorption Kinetics
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9750
_journal_page_last               9759
_journal_paper_doi               10.1021/ja0490267
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C30 H24 N10 Ni2 O12'
_chemical_formula_weight         834.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                   11.2657(18)
_cell_length_b                   20.517(4)
_cell_length_c                   34.413(7)
_cell_measurement_reflns_used    12174
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      2.15
_cell_volume                     7954(3)
_computing_cell_refinement       'CELL (STOE, 1997b)'
_computing_data_collection       'EXPOSE (STOE, 1997a)'
_computing_data_reduction        'INTEGRATE (STOE, 1997c)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(1)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Image plate'
_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  0.1084
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            12174
_diffrn_reflns_theta_full        24.30
_diffrn_reflns_theta_max         24.30
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       'transparent needles'
_exptl_crystal_F_000             3407
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1604
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1379P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2208
_reflns_number_gt                752
_reflns_number_total             1604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0490267si20040310_115315.cif
_cod_data_source_block           Ni2(bipy)3(NO3)4.2(CH4O)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4112836