Aerobic Oxidation of Primary Alcohols (Including Methanol) by Copper(II)- and Zinc(II)-Phenoxyl Radical Catalysts
Phalguni Chaudhuri; Martina Hess; Jochen Müller; Knut Hildenbrand; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt; Journal of the American Chemical Society 121 (1999) 9599–9610; doi:10.1021/ja991481t

data_4116561
_publ_section_title
;
 Aerobic Oxidation of Primary Alcohols (Including Methanol) by Copper(II)-
 and Zinc(II)-Phenoxyl Radical Catalysts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9599
_journal_page_last               9610
_journal_paper_doi               10.1021/ja991481t
_journal_volume                  121
_journal_year                    1999
_chemical_formula_structural     '[C34 H44 N2 O2 Zn], MeCN'
_chemical_formula_sum            'C36 H47 N3 O2 Zn'
_chemical_formula_weight         619.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                83.95(2)
_cell_angle_beta                 75.41(2)
_cell_angle_gamma                69.11(2)
_cell_formula_units_Z            2
_cell_length_a                   10.173(1)
_cell_length_b                   10.440(1)
_cell_length_c                   16.856(2)
_cell_measurement_reflns_used    6182
_cell_measurement_temperature    100(2)
_cell_volume                     1618.4(4)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD-Detector'
_diffrn_measurement_method       '\w, 0.3 deg./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15697
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   'SADABS, G.M. Sheldrick 1994'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       'transparent platelett'
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         8533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_obs          0.0483
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1214
_refine_ls_wR_factor_obs         0.1111
_reflns_number_observed          6157
_reflns_number_total             8554
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja991481t_2.cif
_cod_data_source_block           '[Zn(L3)]*CH3CN'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1618.4(3)
_cod_database_code               4116561