Metal-Organic Frameworks of Vanadium as Catalysts for Conversion of Methane to Acetic Acid
Anh Phan; Alexander U. Czaja; Felipe Gándara; Carolyn B. Knobler; Omar M. Yaghi; Inorganic Chemistry 50 (2011) 7388–7390; doi:10.1021/ic201396m

data_4325982
_publ_contact_author_address
;Center for Reticular Chemistry, 
Department of Chemistry and Biochemistry,
University of California-Los Angeles, 
607 Charles E. Young Drive East, Los Angeles, CA 90095, USA 
;
_publ_contact_author_email       yaghi@chem.ucla.edu
_publ_contact_author_fax         '(310) 206-5891'
_publ_contact_author_name        'Omar M. Yaghi'
_publ_contact_author_phone       '(310) 206-3182 '
_publ_section_title
;
 Metal-Organic Frameworks of Vanadium as Catalysts for Conversion of
 Methane to Acetic Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7388
_journal_page_last               7390
_journal_paper_doi               10.1021/ic201396m
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C16.25 H8 O5 V'
_chemical_formula_sum            'C16.25 H8 O5 V'
_chemical_formula_weight         334.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   6.7507(10)
_cell_length_b                   16.9798(13)
_cell_length_c                   12.9232(7)
_cell_measurement_reflns_used    165
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.01
_cell_measurement_theta_min      4.30
_cell_volume                     1481.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2207
_diffrn_reflns_theta_full        45.31
_diffrn_reflns_theta_max         45.31
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    5.802
_exptl_absorpt_correction_T_max  0.7602
_exptl_absorpt_correction_T_min  0.5946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2248
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+9.2763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                1846
_reflns_number_total             2248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201396m_si_002.cif
_cod_data_source_block           MOF48
_cod_database_code               4325982