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_7041415
_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            'C40 H74 Co4 K8 N8 O53'
_chemical_formula_weight         2063.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.944(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.5061(5)
_cell_length_b                   11.2747(3)
_cell_length_c                   17.1975(4)
_cell_measurement_temperature    143(2)
_cell_volume                     3544.64(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33065
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_correction_T_min  0.7517
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flaky
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7949
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.002
_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          0.1247
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                6411
_reflns_number_total             7949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04346a2.cif
_cod_data_source_block           p
_cod_depositor_comments
'Adding full bibliography for 7041415--7041418.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7041415