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_7117390
_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
'C42 H50 Cu2 N10 S2, C F3 O3 S, 2(C4 H8 O), O3 S, C, 3(F)'
_chemical_formula_sum            'C52 H66 Cu2 F6 N10 O8 S4'
_chemical_formula_weight         1328.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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             2014-11-23T00:46:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-11-26 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 135.477(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.532(4)
_cell_length_b                   11.8821(5)
_cell_length_c                   29.711(2)
_cell_measurement_reflns_used    9515
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.063
_cell_measurement_theta_min      3.675
_cell_volume                     11766(3)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0204695
_diffrn_orient_matrix_UB_12      0.0160642
_diffrn_orient_matrix_UB_13      0.0216946
_diffrn_orient_matrix_UB_21      -0.0006224
_diffrn_orient_matrix_UB_22      -0.0087674
_diffrn_orient_matrix_UB_23      -0.0243092
_diffrn_orient_matrix_UB_31      -0.0058362
_diffrn_orient_matrix_UB_32      0.0572209
_diffrn_orient_matrix_UB_33      -0.0097041
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            24269
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.455
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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)
;
_exptl_crystal_colour            'pale grey'
_exptl_crystal_density_diffrn    1.5
_exptl_crystal_description       block
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.3339
_exptl_crystal_size_mid          0.2219
_exptl_crystal_size_min          0.2141
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         10746
_refine_ls_number_restraints     389
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.065
_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^)+(0.0718P)^2^+96.7727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1848
_reflns_number_gt                7565
_reflns_number_total             10746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc02332g2.cif
_cod_data_source_block           n3scuote2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7117390