Mono- and Dinuclear Oxovanadium(V)calixarene Complexes and Their Activity as Oxidation Catalysts
Hoppe, Elke; Limberg, Christian; Ziemer, Burkhard; Inorganic Chemistry 45 (2006) 8308–8317; doi:10.1021/ic061106j

data_4332927
_publ_section_title
;
 Mono- and Dinuclear Oxovanadium(V)calixarene Complexes and Their Activity
 as Oxidation Catalysts
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8308
_journal_page_last               8317
_journal_paper_doi               10.1021/ic061106j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C44 H52 O5 V, C16 H36 N, C H2 Cl2'
_chemical_formula_sum            'C61 H90 Cl2 N O5 V'
_chemical_formula_weight         1039.18
_chemical_name_systematic
; 
 nBu~4~N[p-tert-butyl-calix[4]arene tetrahydroxylato oxovanadate(V)] 
;
_space_group_IT_number           14
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_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.5
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.2505
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
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_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            green
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_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.04
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_refine_diff_density_min         -0.431
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_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1682
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_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic061106jsup4.cif
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