Zr(IV) and Hf(IV) Metal-Organic Frameworks with reo-topology
Volodymyr Bon; Volodymyr Senkovskyy; Irena Senkovska; Stefan Kaskel; Chem.Commun. 48 (2012) 8407–; doi:10.1039/c2cc34246d

data_7108176
_publ_section_title
;
 Zr(IV) and Hf(IV) Metal-Organic Frameworks with reo-topology
;
_journal_name_full               Chem.Commun.
_journal_page_first              8407
_journal_paper_doi               10.1039/c2cc34246d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
;
Hf6O6(OH)2(C10H2O4S3)4(C6H5COO)2(C3H7NO)18(H2O)
;
_chemical_formula_sum            'C108 H148 Hf6 N18 O47 S12'
_chemical_formula_weight         3906.10
_chemical_name_common            DUT-51(Hf)
_chemical_name_systematic
;
?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 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            24
_cell_length_a                   49.840(6)
_cell_length_b                   49.840(6)
_cell_length_c                   49.840(6)
_cell_measurement_reflns_used    2154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      2.64
_cell_volume                     123804(3)
_computing_cell_refinement       mosflm
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        scala
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       '\D\f scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       2
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11374
_diffrn_reflns_theta_full        34.13
_diffrn_reflns_theta_max         34.13
_diffrn_reflns_theta_min         3.22
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    3.185
_exptl_absorpt_correction_T_max  0.9105
_exptl_absorpt_correction_T_min  0.9105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scala
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             46128
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0494P)^2^+1403.3625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                5971
_reflns_number_total             6239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34246d.txt
_cod_data_source_block           DUT-51(Hf)
_cod_original_cell_volume        123804(26)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7108176