Aerobic Oxidation Reactions Catalyzed by Vanadium Complexes of Bis(Phenolate) Ligands
Guoqi Zhang; Brian L. Scott; Ruilian Wu; L. A. Pete Silks; Susan K. Hanson; Inorganic Chemistry 51 (2012) 7354–7361; doi:10.1021/ic3007525

data_4329640
_publ_section_title
;
 Aerobic Oxidation Reactions Catalyzed by Vanadium Complexes of
 Bis(Phenolate) Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7354
_journal_page_last               7361
_journal_paper_doi               10.1021/ic3007525
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C52 H76 N4 O8 V2'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_gamma                96.924(3)
_cell_formula_units_Z            1
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_cell_length_b                   10.557(2)
_cell_length_c                   12.651(3)
_cell_measurement_temperature    120(1)
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_computing_cell_refinement       'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_data_collection       'APEX II, v. 1.08 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+, v. 7.06 (Bruker AXS, 2001)'
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_computing_publication_material  'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_max  0.9588
_exptl_absorpt_correction_T_min  0.9588
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_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            purple
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
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_reflns_number_gt                3337
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3007525_si_002_2.cif
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_cod_original_cell_volume        1268.6(5)
_cod_database_code               4329640