A highly porous Metal-Organic Framework with flexible corundum topology
Ronny Grunker; Irena Senkovska; Ralf Biedermann; Nicole Klein; Martin Lohe; Philipp Muller; Stefan Kaskel; Chem.Commun. 47 (2011) 490–; doi:10.1039/c0cc02273j

data_7105789
_publ_section_title
;
 A highly porous Metal-Organic Framework with flexible corundum topology
;
_journal_name_full               Chem.Commun.
_journal_page_first              490
_journal_paper_doi               10.1039/c0cc02273j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C60 H36 N3 O13 Zn4'
_chemical_formula_weight         1268.40
_chemical_name_common            Zn4O(BenzTB)1.5
_chemical_name_systematic
;
Zn4O(BenzTB)1.5
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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            12
_cell_length_a                   25.682(4)
_cell_length_b                   25.682(4)
_cell_length_c                   114.90(2)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.92
_cell_measurement_theta_min      1.22
_cell_volume                     65631(18)
_computing_cell_refinement       XDS
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        XDSCONV
_computing_molecular_graphics    'Diamond 3.1'
_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 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       '\D\f scans'
_diffrn_radiation_monochromator  'Si-111 crystal'
_diffrn_radiation_source         'BESSY BL MX 14.2'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       146
_diffrn_reflns_limit_l_min       -150
_diffrn_reflns_number            167128
_diffrn_reflns_theta_full        35.92
_diffrn_reflns_theta_max         35.92
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             7692
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         16481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                8988
_reflns_number_total             16481
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0CC02273J.TXT
_cod_data_source_block           Zn4O(BenzTB)1.5
_cod_original_cell_volume        65630(18)
_cod_original_sg_symbol_H-M      R-3C
_cod_database_code               7105789