Metal-Organic Frameworks Based on Previously Unknown Zr8/Hf8 Cubic Clusters
Dawei Feng; Hai-Long Jiang; Ying-Pin Chen; Zhi-Yuan Gu; Zhangwen Wei; Hong-Cai Zhou; Inorganic Chemistry 52 (2013) 12661–12667; doi:10.1021/ic4018536

data_4336593
_publ_section_title
;
 Metal-Organic Frameworks Based on Previously Unknown Zr8/Hf8 Cubic
 Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12661
_journal_page_last               12667
_journal_paper_doi               10.1021/ic4018536
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C144 H72 Cl0 Co3 Hf8 N12 O30'
_chemical_formula_sum            'C144 H72 Cl0 Co3 Hf8 N12 O30'
_chemical_formula_weight         4054.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P 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            1
_cell_length_a                   19.152(3)
_cell_length_b                   19.152(3)
_cell_length_c                   19.152(3)
_cell_measurement_reflns_used    5282
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.38
_cell_volume                     7024.9(19)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65582
_diffrn_reflns_theta_full        24.51
_diffrn_reflns_theta_max         24.51
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    3.151
_exptl_absorpt_correction_T_max  0.3655
_exptl_absorpt_correction_T_min  0.2536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.959
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1917
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_platon_squeeze_details
;
;
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         1217
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.2412
_refine_ls_R_factor_gt           0.1996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3387
_refine_ls_wR_factor_ref         0.3579
_reflns_number_gt                876
_reflns_number_total             1217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4018536_si_001.cif
_cod_data_source_block           bbb
_cod_original_cell_volume        7024.7(17)
_cod_database_code               4336593