A Hexanuclear Mixed-Valence Oxovanadium(IV,V) Complex as a Highly Efficient Alkane Oxidation Catalyst
Manas Sutradhar; Marina V. Kirillova; M. Fátima C. Guedes da Silva; Luísa M. D. R. S. Martins; Armando J. L. Pombeiro; Inorganic Chemistry 51 (2012) 11229–11231; doi:10.1021/ic3017062

data_4330906
_publ_section_title
;
 A Hexanuclear Mixed-Valence Oxovanadium(IV,V) Complex as a Highly
 Efficient Alkane Oxidation Catalyst
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11229
_journal_page_last               11231
_journal_paper_doi               10.1021/ic3017062
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C44 H48 N8 O22 V6'
_chemical_formula_sum            'C44 H48 N8 O22 V6'
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                104.481(7)
_cell_formula_units_Z            1
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_cell_length_b                   10.733(2)
_cell_length_c                   16.031(3)
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_cell_measurement_theta_min      3.00
_cell_volume                     1318.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.61
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_exptl_absorpt_correction_T_max  0.895
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_size_mid          0.19
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     363
_refine_ls_number_reflns         4764
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.2398
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2659
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3017062_si_001.cif
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