Unusual N-oxide formation in the peroxidation of cobalt(ii) ethylenediaminetetraacetates.
Yang, Yu-Chen; Wu, Rui; Cai, Yan; Zhou, Zhao-Hui; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1290–1296; doi:10.1039/c6dt04346a

data_7041418
_publ_section_title
;
 Unusual N-oxide formation in the peroxidation of cobalt(ii)
 ethylenediaminetetraacetates.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1290
_journal_page_last               1296
_journal_paper_doi               10.1039/c6dt04346a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C10 H28 Co2 N2 O18'
_chemical_formula_weight         582.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
;
2015-02-03 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.175(7)
_cell_angle_beta                 94.401(9)
_cell_angle_gamma                108.143(9)
_cell_formula_units_Z            1
_cell_length_a                   7.1110(9)
_cell_length_b                   8.3969(7)
_cell_length_c                   8.7697(9)
_cell_measurement_temperature    173(2)
_cell_volume                     495.94(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5845
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_T_max  0.8714
_exptl_absorpt_correction_T_min  0.7185
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2256
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0301P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                1930
_reflns_number_total             2256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04346a2.cif
_cod_data_source_block           sad
_cod_depositor_comments
'Adding full bibliography for 7041415--7041418.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7041418