Controlled nitrene transfer from a tyrosinase-like arylnitroso-copper complex
Mohammad S. Askari; MaylisOriob; Xavier Ottenwaelder; Chem.Commun. 51 (2015) 11206–; doi:10.1039/C5cc02806J

data_7117394
_publ_section_title
;
 Controlled nitrene transfer from a tyrosinase-like arylnitroso-copper
 complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              11206
_journal_paper_doi               10.1039/C5cc02806J
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C21 H40 Cu2 F3 N6 O6 S, C F3 O3 S'
_chemical_formula_sum            'C22 H40 Cu2 F6 N6 O9 S2'
_chemical_formula_weight         837.80
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-15 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6647(4)
_cell_length_b                   15.6022(7)
_cell_length_c                   17.2534(8)
_cell_measurement_reflns_used    3159
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      46.99
_cell_measurement_theta_min      3.82
_cell_volume                     3409.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1846
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45388
_diffrn_reflns_theta_full        62.75
_diffrn_reflns_theta_max         62.75
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_T_max  0.7853
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.00134(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                3922
_reflns_number_total             5454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02806j2.cif
_cod_data_source_block           cu_mo20_0m
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7117394
_publcif_datablock.id            {376f0728-f951-40a8-8565-b0c6cee1535a}