Flexible and Hydrophobic Zn-Based Metal-Organic Framework
Ines Maria Hauptvogel; Ralf Biedermann; Nicole Klein; Irena Senkovska; Amandine Cadiau; Dirk Wallacher; Ralf Feyerherm; Stefan Kaskel; Inorganic Chemistry 50 (2011) 8367–8374; doi:10.1021/ic200937u

data_4326064
_publ_contact_author_address
;Department of Inorganic Chemistry
University of Technology Dresden
Bergstrasse 66
D-01069 Dresden 
Germany
;
_publ_contact_author_email       'Stefan.Kaskel@chemie.tu-dresden.de '
_publ_contact_author_fax         (+49)035146337287
_publ_contact_author_name        'Stefan Kaskel'
_publ_contact_author_phone       '00490351/46334885  '
_publ_section_title
;
 Flexible and Hydrophobic Zn-Based Metal-Organic Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8367
_journal_page_last               8374
_journal_paper_doi               10.1021/ic200937u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C31 H22 N O4 Zn'
_chemical_formula_sum            'C31 H22 N O4 Zn'
_chemical_formula_weight         537.87
_chemical_name_common            Zn2(adb)2(dabco)
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_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            4
_cell_length_a                   19.5316(8)
_cell_length_b                   19.5316(8)
_cell_length_c                   9.6779(3)
_cell_measurement_reflns_used    4459
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.35
_cell_volume                     3692.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.2'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13141
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1063
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0886P)^2^+2.7981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                926
_reflns_number_total             1063
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic200937u_si_003.cif
_cod_data_source_block           Zn2(adb)2(dabco)_thermodynmaic_phase
_cod_database_code               4326064