Selective Adsorption Properties of Cationic Metal‒Organic Frameworks Based on Imidazolic Linker
Nickerl, Georg; Notzon, Andreas; Heitbaum, Maja; Senkovska, Irena; Glorius, Frank; Kaskel, Stefan; Crystal Growth & Design 13 (2013) 198–; doi:10.1021/cg301347t

data_4507229
_publ_section_title
;
 Selective Adsorption Properties of Cationic Metal--Organic Frameworks
 Based on Imidazolic Linker
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              198
_journal_paper_doi               10.1021/cg301347t
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C42 H34 Cu2 N4 O10'
_chemical_formula_sum            'C42 H34 Cu2 N4 O10'
_chemical_formula_weight         881.81
_chemical_properties_physical    moisture-sensitive
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   27.597(4)
_cell_length_b                   27.597(4)
_cell_length_c                   21.871(4)
_cell_measurement_temperature    293(2)
_cell_volume                     14425(4)
_computing_cell_refinement       XDS
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        XDS
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       '\D\f scans'
_diffrn_radiation_monochromator  Si-111
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            115363
_diffrn_reflns_theta_full        35.63
_diffrn_reflns_theta_max         35.63
_diffrn_reflns_theta_min         1.84
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY II MX 14.2'
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    0.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2712
_platon_squeeze_details
;
;
_refine_diff_density_max         1.894
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         9952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0594
_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^)+(0.1437P)^2^+1.3373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                8821
_reflns_number_total             9952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301347t_si_002.cif
_cod_data_source_block           squsse
_cod_database_code               4507229