Unprecedented and highly symmetric (6,8)-connected topology in a porous metal-organic framework through a Zn-Ti heterometallic approach
Keunil Hong; Hyungphil Chun; Chem.Commun. 49 (2013) 10953–; doi:10.1039/c3cc46761a

data_7110030
_publ_section_title
;
 Unprecedented and highly symmetric (6,8)-connected topology in a porous
 metal-organic framework through a Zn-Ti heterometallic approach
;
_journal_name_full               Chem.Commun.
_journal_page_first              10953
_journal_paper_doi               10.1039/c3cc46761a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         '[Zn6Ti2(ondc)6(dabco)(CO3)(OH2)3]'
_chemical_formula_sum            'C79 H48 N2 O36 Ti2 Zn6'
_chemical_formula_weight         2089.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/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                120.00
_cell_formula_units_Z            2
_cell_length_a                   20.171(3)
_cell_length_b                   20.171(3)
_cell_length_c                   26.197(5)
_cell_measurement_temperature    100(2)
_cell_volume                     9231(3)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Diamond 3'
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.69999
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            106147
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.8531
_exptl_absorpt_correction_T_min  0.7245
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal prism'
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.022
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.050(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         10470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0850
_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^)+(0.1898P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2453
_refine_ls_wR_factor_ref         0.2647
_reflns_number_gt                6300
_reflns_number_total             10470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46761a.txt
_cod_data_source_block           ZTOF-2
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               7110030