New Chiral and Flexible Metal-Organic Framework with a Bifunctional Spiro Linker and Zn4O-Nodes
Kristina Gedrich; Irena Senkovska; Igor A. Baburin; Uwe Mueller; Oliver Trapp; Stefan Kaskel; Inorganic Chemistry 49 (2010) 4440–4446; doi:10.1021/ic9022085

data_4315549
_publ_contact_author_address
;Department of Inorganic Chemistry
Dresden University of Technology 
Mommsenstr. 6
D-01069 Dresden 
Germany
;
_publ_contact_author_email       Stefan.Kaskel@chemie.tu-dresden.de
_publ_contact_author_fax         (+49)0351-46337287
_publ_contact_author_name        'Professor Stefan Kaskel   '
_publ_contact_author_phone       (+49)035146334885
_publ_section_title
;
 New Chiral and Flexible Metal-Organic Framework with a Bifunctional Spiro
 Linker and Zn4O-Nodes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4440
_journal_page_last               4446
_journal_paper_doi               10.1021/ic9022085
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C63 H56 N2 O15 Zn4'
_chemical_formula_sum            'C63 H56 N2 O15 Zn4'
_chemical_formula_weight         1342.58
_chemical_name_common            'Zn4O(spiro)-LT (DUT-7(LT))'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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                   21.560(3)
_cell_length_b                   21.560(3)
_cell_length_c                   77.814(16)
_cell_measurement_reflns_used    3992
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.23
_cell_measurement_theta_min      1.36
_cell_volume                     31325(9)
_computing_cell_refinement       'XDS, V. DEC31, 2007'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        'XDS, V. DEC31, 2007'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       '\D\f scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'BESSY BL MX-14.2'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       93
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            109171
_diffrn_reflns_theta_full        36.23
_diffrn_reflns_theta_max         36.23
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8256
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.080(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         23119
_refine_ls_number_restraints     496
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0805P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                13581
_reflns_number_total             23119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9022085_si_002.cif
_cod_data_source_block           kg486-d2-sq-end
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     'P 65 2 ( 0'
_cod_database_code               4315549