#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:52:49 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/14/7041418.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7041418
loop_
_publ_author_name
'Yang, Yu-Chen'
'Wu, Rui'
'Cai, Yan'
'Zhou, Zhao-Hui'
_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/[σ²(Fo²)+(0.0301P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.24374(3) 0.28085(3) 0.30423(3) 0.01039(9) Uani 1 1 d .
C1 C 0.5856(3) 0.1020(2) 0.2829(2) 0.0109(4) Uani 1 1 d .
H1A H 0.7074 0.0698 0.2759 0.013 Uiso 1 1 calc R
H1B H 0.4734 -0.0026 0.2884 0.013 Uiso 1 1 calc R
N1 N 0.5506(2) 0.1887(2) 0.13788(17) 0.0094(3) Uani 1 1 d .
O1 O 0.49058(19) 0.28665(18) 0.44983(16) 0.0159(3) Uani 1 1 d .
O2 O 0.73521(19) 0.18921(18) 0.53049(15) 0.0167(3) Uani 1 1 d .
O3 O 0.97695(18) 0.27589(17) 0.17800(16) 0.0136(3) Uani 1 1 d .
O4 O 1.01181(18) 0.54950(16) 0.17133(16) 0.0155(3) Uani 1 1 d .
O5 O 0.35551(17) 0.19873(17) 0.12401(15) 0.0119(3) Uani 1 1 d .
O1W O 0.1409(2) 0.35242(19) 0.51129(17) 0.0197(3) Uani 1 1 d D
H1W1 H 0.0161(13) 0.314(3) 0.519(2) 0.024 Uiso 1 1 d D
H1W2 H 0.199(2) 0.328(3) 0.5920(18) 0.024 Uiso 1 1 d D
O2W O 0.36815(19) 0.53795(17) 0.27287(16) 0.0144(3) Uani 1 1 d D
H2W1 H 0.419(3) 0.590(2) 0.3558(16) 0.017 Uiso 1 1 d D
H2W2 H 0.265(2) 0.563(3) 0.243(2) 0.017 Uiso 1 1 d D
O3W O 0.0852(2) 0.03796(17) 0.35078(16) 0.0165(3) Uani 1 1 d D
H3W1 H 0.012(3) -0.020(2) 0.2779(18) 0.020 Uiso 1 1 d D
H3W2 H 0.135(3) -0.021(2) 0.408(2) 0.020 Uiso 1 1 d D
O4W O -0.1560(2) -0.2013(2) 0.16225(18) 0.0235(3) Uani 1 1 d D
H4W1 H -0.097(3) -0.275(2) 0.156(2) 0.028 Uiso 1 1 d D
H4W2 H -0.213(3) -0.192(3) 0.0768(16) 0.028 Uiso 1 1 d D
C2 C 0.6077(2) 0.2034(2) 0.4307(2) 0.0106(4) Uani 1 1 d .
C3 C 0.6879(2) 0.3665(2) 0.1319(2) 0.0102(4) Uani 1 1 d .
H3A H 0.6482 0.4356 0.2072 0.012 Uiso 1 1 calc R
H3B H 0.6645 0.4089 0.0293 0.012 Uiso 1 1 calc R
C4 C 0.9122(2) 0.3974(2) 0.1625(2) 0.0103(4) Uani 1 1 d .
C5 C 0.5726(2) 0.0887(2) 0.0012(2) 0.0108(4) Uani 1 1 d .
H5A H 0.7101 0.0836 0.0049 0.013 Uiso 1 1 calc R
H5B H 0.5476 0.1449 -0.0938 0.013 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Co1 O3W 90.59(6) . .
O5 Co1 O1 92.09(5) . .
O3W Co1 O1 94.85(6) . .
O5 Co1 O2W 97.59(5) . .
O3W Co1 O2W 170.71(5) . .
O1 Co1 O2W 89.27(5) . .
O5 Co1 O3 93.90(5) . 1_455
O3W Co1 O3 83.27(5) . 1_455
O1 Co1 O3 173.74(5) . 1_455
O2W Co1 O3 91.75(5) . 1_455
O5 Co1 O1W 173.73(5) . .
O3W Co1 O1W 86.43(6) . .
O1 Co1 O1W 82.69(5) . .
O2W Co1 O1W 85.85(6) . .
O3 Co1 O1W 91.23(5) 1_455 .
N1 C1 C2 115.75(15) . .
O5 N1 C5 107.36(12) . .
O5 N1 C3 106.33(13) . .
C5 N1 C3 109.48(13) . .
O5 N1 C1 110.47(13) . .
C5 N1 C1 109.62(14) . .
C3 N1 C1 113.36(13) . .
C2 O1 Co1 125.61(12) . .
C4 O3 Co1 125.35(12) . 1_655
N1 O5 Co1 120.29(10) . .
O2 C2 O1 123.96(18) . .
O2 C2 C1 116.34(16) . .
O1 C2 C1 119.53(15) . .
N1 C3 C4 118.18(14) . .
O3 C4 O4 126.80(16) . .
O3 C4 C3 119.73(16) . .
O4 C4 C3 113.47(15) . .
N1 C5 C5 110.85(18) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.0329(13) .
Co1 O3W 2.0594(14) .
Co1 O1 2.0775(13) .
Co1 O2W 2.0906(14) .
Co1 O3 2.1106(13) 1_455
Co1 O1W 2.1597(15) .
C1 N1 1.510(2) .
C1 C2 1.520(3) .
N1 O5 1.4116(18) .
N1 C5 1.507(2) .
N1 C3 1.512(2) .
O1 C2 1.263(2) .
O2 C2 1.244(2) .
O3 C4 1.247(2) .
O3 Co1 2.1106(13) 1_655
O4 C4 1.251(2) .
C3 C4 1.536(2) .
C5 C5 1.524(3) 2_655
