Dioxygen mediated oxo-transfer to an amine and oxidative N-dealkylation chemistry with a dinuclear copper complex
Zhang, Christiana Xin; Liang, Hong-Chang; Kim, Eun-il; Gan, Qing-Fen; Tyeklár, Zoltán; Karlin, Kenneth D.; Lam, Kin-Chung; Rheingold, Arnold L.; Kaderli, Susan; Zuberbühler, Andreas D.; Chemical Communications  (2001) 631–; doi:10.1039/b009053k

data_7114766
_publ_section_title
;
 Dioxygen mediated oxo-transfer to an amine and oxidative N-dealkylation
 chemistry with a dinuclear copper complex
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              631
_journal_paper_doi               10.1039/b009053k
_journal_year                    2001
_chemical_formula_sum            'C42 H53 Cl8 Cu2 N7 O8'
_chemical_formula_weight         1194.59
_chemical_name_systematic
;

?

;
_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-97
_cell_angle_alpha                112.4800(3)
_cell_angle_beta                 97.2565(2)
_cell_angle_gamma                94.2666(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5816(2)
_cell_length_b                   14.8247(2)
_cell_length_c                   18.0045(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.0
_cell_volume                     2565.54(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0335
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16251
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.9378
_exptl_absorpt_correction_T_min  0.6961
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+6.0492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                6994
_reflns_number_total             7939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009053k.txt
_cod_data_source_block           kdk18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2565.53(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114766