Monitoring adsorption-induced switching by (129)Xe NMR spectroscopy in a new metal-organic framework Ni(2)(2,6-ndc)(2)(dabco).
Klein, Nicole; Herzog, Christin; Sabo, Michal; Senkovska, Irena; Getzschmann, Jürgen; Paasch, Silvia; Lohe, Martin R.; Brunner, Eike; Kaskel, Stefan; Physical chemistry chemical physics : PCCP 12 (2010) 11778–11784; doi:10.1039/c003835k

data_7238275
_publ_section_title
;
 Monitoring adsorption-induced switching by (129)Xe NMR spectroscopy in a
 new metal-organic framework Ni(2)(2,6-ndc)(2)(dabco).
;
_journal_issue                   37
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11778
_journal_page_last               11784
_journal_paper_doi               10.1039/c003835k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C30 H24 N2 Ni2 O8'
_chemical_formula_sum            'C30 H24 N2 Ni2 O8'
_chemical_formula_weight         657.91
_chemical_name_common            Ni2(2,6-ndc)2(dabco)-DUT-8(Ni)
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :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            2
_cell_length_a                   18.4312(16)
_cell_length_b                   18.4312(16)
_cell_length_c                   9.3905(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3190.0(5)
_computing_cell_refinement       'X-Area 1.35'
_computing_data_collection       'X-Area 1.35'
_computing_data_reduction        'X-Area 1.35'
_computing_molecular_graphics    'Diamond 3.1a'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-96 (Sheldrick, 1996)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'IPDS II'
_diffrn_measurement_method       Omega-Scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2694
_diffrn_reflns_av_sigmaI/netI    0.1344
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            78281
_diffrn_reflns_theta_full        30.82
_diffrn_reflns_theta_max         30.82
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_recrystallization_method DMF/MeOH
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         4941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.2418
_refine_ls_R_factor_gt           0.1546
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3428
_refine_ls_wR_factor_ref         0.3858
_reflns_number_gt                1987
_reflns_number_total             4941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003835k.txt
_cod_data_source_block           Ni2(ndc)2dabco-NN8-293K1-c
_cod_original_sg_symbol_Hall     '-P 4a '
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               7238275