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_7041417
_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 H20 Co N2 Na2 O12'
_chemical_formula_weight         465.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-08 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.901(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9539(3)
_cell_length_b                   10.1298(4)
_cell_length_c                   18.8815(9)
_cell_measurement_temperature    173(2)
_cell_volume                     1691.95(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12587
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.134
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flaky
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3782
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                3347
_reflns_number_total             3782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04346a2.cif
_cod_data_source_block           yyc1
_cod_depositor_comments
'Adding full bibliography for 7041415--7041418.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7041417