Synthesis, Structure, and Metalation of Two New Highly Porous Zirconium Metal-Organic Frameworks
William Morris; Boris Volosskiy; Selcuk Demir; Felipe Gándara; Psaras L. McGrier; Hiroyasu Furukawa; Duilio Cascio; J. Fraser Stoddart; Omar M. Yaghi; Inorganic Chemistry 51 (2012) 6443–6445; doi:10.1021/ic300825s

data_4329555
_publ_contact_author_address
;Yaghi Laboratory
Dept. of Chemistry &
Biochemistry, UCLA
607 Charles E. Young
Dr. East,
Los Angeles, CA
90095-1569
;
_publ_contact_author_email       yaghi@chem.ucla.edu
_publ_contact_author_name        'Omar M. Yaghi'
_publ_contact_author_phone       '(310) 206-0398'
_publ_section_title
;
 Synthesis, Structure, and Metalation of Two New Highly Porous Zirconium
 Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6443
_journal_page_last               6445
_journal_paper_doi               10.1021/ic300825s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C288 H168 Cl6 Fe6 N24 O150 Zr18'
_chemical_formula_sum            'C288 H168 Cl6 Fe6 N24 O150 Zr18'
_chemical_formula_weight         8554.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m 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            1
_cell_length_a                   42.680(6)
_cell_length_b                   42.680(6)
_cell_length_c                   16.660(3)
_cell_measurement_temperature    293(2)
_cell_volume                     26282(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.9201
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            75203
_diffrn_reflns_theta_full        20.78
_diffrn_reflns_theta_max         20.78
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.298
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    0.540
_exptl_crystal_F_000             4242
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.747
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1435P)^2^+21.1679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2208
_reflns_number_gt                3872
_reflns_number_total             4672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300825s_si_002_2.cif
_cod_data_source_block           MOF-545-Fe
_cod_database_code               4329555