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_4507228
_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         'C105 H95 N10 O20 Zn4'
_chemical_formula_sum            'C105 H95 N10 O20 Zn4'
_chemical_formula_weight         2078.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 90.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.036(2)
_cell_length_b                   16.838(3)
_cell_length_c                   40.383(8)
_cell_measurement_temperature    293(2)
_cell_volume                     8184(3)
_computing_cell_refinement       'IPDS software'
_computing_data_collection       'IPDS software'
_computing_data_reduction        'IPDS software '
_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_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       \f
_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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8101
_diffrn_reflns_theta_full        20.79
_diffrn_reflns_theta_max         20.79
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2150
_platon_squeeze_details
;
;
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         8101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                4437
_reflns_number_total             8101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301347t_si_001.cif
_cod_data_source_block           squeezed
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4507228