Weakly Coupled Biologically Relevant Cu(II)2(μ-η(1):η(1)-O2) cis-Peroxo Adduct that Binds Side-On to Additional Metal Ions.
Dalle, Kristian E.; Gruene, Tim; Dechert, Sebastian; Demeshko, Serhiy; Meyer, Franc; Journal of the American Chemical Society 136 (2014) 7428–7434; doi:10.1021/ja5025047

data_4121791
_publ_section_title
;
 Weakly Coupled Biologically Relevant Cu(II)2(\m-\h(1):\h(1)-O2)
 cis-Peroxo Adduct that Binds Side-On to Additional Metal Ions.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7428
_journal_page_last               7434
_journal_paper_doi               10.1021/ja5025047
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
'C58 H114 N16, (Cu 2)4, (Na)2, (C F3 O3 S)4, (C3 H6 O), (O2)2'
_chemical_formula_sum            'C68 H126 Cu4 F12 N16 Na2 O19 S4'
_chemical_formula_weight         2128.22
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                72.65(6)
_cell_angle_beta                 80.27(7)
_cell_angle_gamma                85.76(2)
_cell_formula_units_Z            1
_cell_length_a                   10.936(5)
_cell_length_b                   12.80(3)
_cell_length_c                   17.594(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2316(6)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'MxCube (Gabadinho et al., 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics
'Coot (Emsley et al., 2010) & Shelxle (Huebschle et al., 2011)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELX-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Dectris Pilatus 6M'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82657
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            149954
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        29.105
_diffrn_reflns_theta_max         29.103
_diffrn_reflns_theta_min         1.427
_diffrn_source                   'BL14.1 at BESSY'
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.111
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         7792
_refine_ls_number_restraints     1932
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1860P)^2^+7.5763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2509
_refine_ls_wR_factor_ref         0.2601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7151
_reflns_number_total             7792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5025047_si_003.cif
_cod_data_source_block           peroxo-08
_cod_depositor_comments
'Adding full bibliography for 4121791--4121792.cif.'
_cod_database_code               4121791
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.839
_shelxl_version_number           2013-5
_shelx_res_checksum              5837
_shelx_hkl_checksum              62198