Dioxygen Activation at a Single Copper Site: Structure, Bonding, and Mechanism of Formation of 1:1 Cu-O2 Adducts
Nermeen W. Aboelella; Sergey V. Kryatov; Benjamin F. Gherman; William W. Brennessel; Victor G. Young; Ritimukta Sarangi; Elena V. Rybak-Akimova; Keith O. Hodgson; Britt Hedman; Edward I. Solomon; Christopher J. Cramer; William B. Tolman; Journal of the American Chemical Society 126 (2004) 16896–16911; doi:10.1021/ja045678j

data_4113352
_publ_section_title
;
 Dioxygen Activation at a Single Copper Site: Structure, Bonding, and
 Mechanism of Formation of 1:1 Cu-O2 Adducts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16896
_journal_page_last               16911
_journal_paper_doi               10.1021/ja045678j
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'Nermeen W. Aboelella'
_chemical_formula_moiety         'C35 H53 Cu N2 O2'
_chemical_formula_sum            'C35 H53 Cu N2 O2'
_chemical_formula_weight         597.33
_chemical_name_common            CMC080F
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           44
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.464(4)
_cell_length_b                   17.324(4)
_cell_length_c                   8.763(2)
_cell_measurement_reflns_used    3281
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.28
_cell_measurement_theta_min      2.55
_cell_volume                     2347.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker Kappa with SMART 6000'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'double diamond'
_diffrn_radiation_source         'APS 15-ID-C'
_diffrn_radiation_type           'APS synchrotron'
_diffrn_radiation_wavelength     0.55936
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13214
_diffrn_reflns_theta_full        21.63
_diffrn_reflns_theta_max         21.63
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.9744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.845
_exptl_crystal_description       Needle
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.796
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.33(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.291
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2804
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      1.436
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1605P)^2^+0.8019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2430
_reflns_number_gt                2526
_reflns_number_total             2804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045678jsi20040719_105231_3.cif
_cod_data_source_block           cmc080f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        2347.7(10)
_cod_database_code               4113352