Unique Coordination-Based Heterometallic Approach for the Stoichiometric Inclusion of High-Valent Metal Ions in a Porous Metal-Organic Framework
Keunil Hong; Woojeong Bak; Hyungphil Chun; Inorganic Chemistry 52 (2013) 5645–5647; doi:10.1021/ic400607w

data_4334973
_publ_section_title
;
 Unique Coordination-Based Heterometallic Approach for the Stoichiometric
 Inclusion of High-Valent Metal Ions in a Porous Metal-Organic Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5645
_journal_page_last               5647
_journal_paper_doi               10.1021/ic400607w
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '[H2N(CH3)2][Zn3(OH)Ti(hbdc)3(HCO2)]'
_chemical_formula_sum            'C27 H19 N O18 Ti Zn3'
_chemical_formula_weight         889.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.472(3)
_cell_length_b                   14.628(3)
_cell_length_c                   21.029(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5029.1(17)
_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 0.964
_diffrn_measured_fraction_theta_max 0.964
_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     0.70000
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58483
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.9154
_exptl_absorpt_correction_T_min  0.8645
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       Polyhedra
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.711
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0304(15)
_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   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         16890
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1538P)^2^+0.5404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2151
_reflns_number_gt                13379
_reflns_number_total             16890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400607w_si_001.cif
_cod_data_source_block           ZTOF-1
_cod_database_code               4334973