C‒ON bond homolysis of alkoxyamines triggered by paramagnetic copper(ii) salts
Audran, Gérard; Bagryanskaya, Elena; Bagryanskaya, Irina; Brémond, Paul; Edeleva, Mariya; Marque, Sylvain R. A.; Parkhomenko, Dmitriy; Tretyakov, Evgeny; Zhivetyeva, Svetlana; Inorganic Chemistry Frontiers 3 (2016) 1464–; doi:10.1039/C6QI00277C

data_4349522
_publ_section_title
;
 C--ON bond homolysis of alkoxyamines triggered by paramagnetic copper(ii)
 salts
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1464
_journal_paper_doi               10.1039/C6QI00277C
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C70 H80 Cu3 F36 N4 O20 P2'
_chemical_formula_sum            'C70 H80 Cu3 F36 N4 O20 P2'
_chemical_formula_weight         2233.94
_chemical_name_systematic
; 
 [RR-diethyl-(2,2-dimethyl-1-(tert-butyl-(1-(pyridine-2-yl)ethoxy)amino)
 propyl)phosphonate-N,O][SS-diethyl-(2,2-dimethyl-1-(tert-butyl-
 (1-(pyridine-2-yl)ethoxy)amino)propyl)phosphonate-N,O]tris[bis(1,1,1,5,5,5-
 hexafluoropentane-2,4-dionato)copper]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-06 deposited with the CCDC.
2016-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                63.746(2)
_cell_angle_beta                 77.272(3)
_cell_angle_gamma                87.428(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3890(6)
_cell_length_b                   17.4016(11)
_cell_length_c                   19.6691(12)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.98
_cell_measurement_theta_min      2.37
_cell_volume                     2806.2(3)
_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      296(2)
_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       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74565
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1129
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0055(3)
_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   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         10675
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                5033
_reflns_number_total             10675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00277c2.cif
_cod_data_source_block           RRSS_8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4349522