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_7117391
_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 Br Cl Cu2 N10 S2,2(Cl O4)'
_chemical_formula_sum            'C42 H50 Br Cl3 Cu2 N10 O8 S2'
_chemical_formula_weight         1200.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-11-26 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1746(4)
_cell_length_b                   23.0559(9)
_cell_length_c                   13.4166(6)
_cell_measurement_reflns_used    1875
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      2.36
_cell_volume                     2462.94(19)
_computing_cell_refinement       'APEX2 V2012 (Bruker, 2012)'
_computing_data_collection       'APEX2 V2012 (Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B  (Bruker, 2012)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2013)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL  (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8786
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         1.767
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_correction_T_min  0.7759
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      .
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4488
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0542P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2744
_reflns_number_total             4488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc02332g2.cif
_cod_data_source_block           117cpi13
_cod_database_code               7117391
_shelx_estimated_absorpt_t_min   0.506
_shelx_estimated_absorpt_t_max   0.755
_shelxl_version_number           2013-2
_shelx_res_checksum              44885