Side-on cupric-superoxo triplet complexes as competent agents for H-abstraction relevant to the active site of PHM
B. N. Sanchez-Eguia; M. Flores-Alamo; M. Orio; I. Castillo; Chem.Commun. 51 (2015) 11134–; doi:10.1039/C5cc02332G

data_7117392
_publ_section_title
;
 Side-on cupric-superoxo triplet complexes as competent agents for
 H-abstraction relevant to the active site of PHM
;
_journal_name_full               Chem.Commun.
_journal_page_first              11134
_journal_paper_doi               10.1039/C5cc02332G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C56 H64 Cu2 N10 O2 S2, 2(C F3 O3 S)'
_chemical_formula_sum            'C58 H64 Cu2 F6 N10 O8 S4'
_chemical_formula_weight         1398.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-01-30T18:13:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-03-12 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.737(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6838(4)
_cell_length_b                   26.1913(11)
_cell_length_c                   15.5908(7)
_cell_measurement_reflns_used    4685
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      68.358
_cell_measurement_theta_min      4.048
_cell_volume                     4431.8(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.00119
_diffrn_orient_matrix_UB_12      -0.0369424
_diffrn_orient_matrix_UB_13      -0.0772412
_diffrn_orient_matrix_UB_21      -0.0597997
_diffrn_orient_matrix_UB_22      -0.0414149
_diffrn_orient_matrix_UB_23      0.0399628
_diffrn_orient_matrix_UB_31      -0.1286879
_diffrn_orient_matrix_UB_32      0.0195259
_diffrn_orient_matrix_UB_33      -0.0612343
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31393
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.628
_diffrn_reflns_theta_min         3.487
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.4594
_exptl_crystal_size_mid          0.2054
_exptl_crystal_size_min          0.1421
_platon_squeeze_details
;
solvent tetrahydrofuran molecules with disorder were omitted
;
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.94
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8828
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.94
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1082P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1917
_reflns_number_gt                5160
_reflns_number_total             8828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc02332g2.cif
_cod_data_source_block           CCDC-l1cuo2h
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7117392