Aerial oxidation of primary alcohols and amines catalyzed by Cu(II) complexes of 2,2'-selenobis(4,6-di-tert-butylphenol) providing [O,Se,O]-donor atoms
Paine, Tapan K.; Weyhermüller, Thomas; Wieghardt, Karl; Chaudhuri, Phalguni; Dalton Transactions  (2004) 2092–2101; doi:10.1039/b403953j

data_7026976
_publ_section_title
;
 Aerial oxidation of primary alcohols and amines catalyzed by Cu(II) complexes
 of 2,2'-selenobis(4,6-di-tert-butylphenol) providing [O,Se,O]-donor atoms
;
_journal_coden_ASTM              DTARAF
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2092
_journal_page_last               2101
_journal_paper_doi               10.1039/b403953j
_journal_year                    2004
_chemical_formula_analytical     '[C70 H98 Cu2 N2 O4 Se2],H2O'
_chemical_formula_sum            'C70 H100 Cu2 N2 O5 Se2'
_chemical_formula_weight         1334.52
_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                95.22(1)
_cell_angle_beta                 90.96(1)
_cell_angle_gamma                113.85(1)
_cell_formula_units_Z            2
_cell_length_a                   13.8310(10)
_cell_length_b                   14.797(2)
_cell_length_c                   18.613(2)
_cell_measurement_reflns_used    3279
_cell_measurement_temperature    100(2)
_cell_volume                     3463.6(7)
_computing_cell_refinement       'Siemens SAINT 5'
_computing_data_collection       'Siemens SAINT 5'
_computing_data_reduction        'Siemens SAINT 5'
_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-Diffractometer'
_diffrn_measurement_method       '\w-scan, 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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.2107
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12614
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   'SADABS , G.M.Sheldrick 1994'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.891
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_obs          0.0643
_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^)+(0.0471P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1423
_refine_ls_wR_factor_obs         0.1199
_reflns_number_observed          4633
_reflns_number_total             8923
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b403953jsup1.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0471P)^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^)+(0.0471P)^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        3463.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026976