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_4332924
_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         'C46 H55 O6 V'
_chemical_formula_sum            'C46 H55 O6 V'
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_chemical_name_systematic
; 
Oxo[O-acetyl-p-tert-butyl-calix[4]aren-trihydroxylato]vanadium(V) 
;
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_cell_angle_gamma                90.00
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_cell_measurement_theta_min      3.0
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_computing_cell_refinement       'IPDS2.87 (Stoe & Cie, 1997)'
_computing_data_collection       'IPDS2.87 (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS2.87 (Stoe & Cie, 1997)'
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_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
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_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'Stoe IPDS diffractometer'
_diffrn_measurement_method       '\f-rotation,\f-incr.=1.2\%,185 exposures'
_diffrn_radiation_monochromator  'planar graphite'
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_diffrn_reflns_theta_max         25.25
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
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_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic061106jsup1.cif
_cod_data_source_block           hopp25
_cod_original_cell_volume        4142.2(10)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4332924