#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:57:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179820 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/16/7011609.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_7011609
loop_
_publ_author_name
'Shongwe, Musa S.'
'Al-Hatmi, Said K. M.'
'Marques, Helder M.'
'Smith, Rachel'
'Nukada, Ryoji'
'Mikuriya, Masahiro'
_publ_section_title
;
 Complexes of cobalt(iii) with phenolate-containing polydentate ligands
 and bovine serum apo-transferrin: towards creating spectroscopic
 models for cobalt(iii)???tyrosinate interactions
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4064
_journal_paper_doi               10.1039/b202161g
_journal_year                    2002
_chemical_formula_moiety         'C5 H12 N +, C18 H14 Cl4 Co N2 O6 -'
_chemical_formula_structural     '(C5 H12 N) ((C9 H7 Cl2 N O3)2 Co)'
_chemical_formula_sum            'C23 H26 Cl4 Co N3 O6'
_chemical_formula_weight         641.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.75(1)
_cell_angle_beta                 95.45(1)
_cell_angle_gamma                100.36(1)
_cell_formula_units_Z            2
_cell_length_a                   11.440(3)
_cell_length_b                   12.608(3)
_cell_length_c                   9.745(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      9.9
_cell_volume                     1355.7(6)
_computing_cell_refinement       'Enraf-Nonius CAD4 diffractometer'
_computing_data_collection       'Enraf-Nonius CAD4 diffractometer'
_computing_data_reduction        'MolEN program package'
_computing_structure_refinement  'MolEN program package'
_computing_structure_solution    'MolEN program package'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5555
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.70
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_density_meas      1.57
_exptl_crystal_density_method    'flotation in hexane-carbon tetrachloride'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.112
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_obs          0.0337
_refine_ls_shift/esd_max         0.0
_refine_ls_shift/esd_mean        0.0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.020|Fo|² + 1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0352
_reflns_number_gt                3797
_reflns_number_total             5051
_reflns_threshold_expression     'I >3.0sigma(I)'
_cod_data_source_file            b202161g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) + 0.020|Fo|^2^
+ 1.0]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo) +
0.020|Fo|^2^ + 1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1355.6(6)
_cod_database_code               7011609
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -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_B_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
CoA Co 0.000 0.000 0.000 2.30(1) Uani 1.00 d .
CoB Co 0.500 0.000 0.500 2.71(1) Uani 1.00 d .
Cl1A Cl -0.10141(8) 0.33430(7) 0.0617(1) 4.63(2) Uani 1.00 d .
Cl1B Cl 0.41156(9) -0.17941(8) 0.87610(9) 4.66(2) Uani 1.00 d .
Cl2A Cl 0.3668(1) 0.5056(1) 0.0757(2) 7.30(3) Uani 1.00 d .
Cl2B Cl 0.2957(1) -0.55638(9) 0.5043(2) 6.39(3) Uani 1.00 d .
O1A O -0.0136(2) 0.1356(2) 0.1071(2) 3.00(4) Uani 1.00 d .
O1B O 0.5108(2) -0.0894(2) 0.6407(2) 3.27(5) Uani 1.00 d .
O2A O 0.0527(2) 0.0681(2) -0.1497(2) 2.82(4) Uani 1.00 d .
O2B O 0.3361(2) -0.0637(2) 0.4430(2) 3.36(5) Uani 1.00 d .
O3A O 0.2077(2) 0.0959(2) -0.2686(2) 4.38(6) Uani 1.00 d .
O3B O 0.2153(2) -0.1446(2) 0.2490(3) 4.86(6) Uani 1.00 d .
N1A N 0.1700(2) 0.0154(2) 0.0652(3) 2.73(5) Uani 1.00 d .
N1B N 0.5333(2) -0.1076(2) 0.3510(3) 3.27(6) Uani 1.00 d .
N2 N 0.0065(3) -0.1822(3) 0.3724(3) 4.81(7) Uani 1.00 d .
C1A C 0.0722(3) 0.2211(3) 0.1104(3) 2.87(6) Uani 1.00 d .
C1B C 0.4682(3) -0.1952(3) 0.6119(3) 2.89(6) Uani 1.00 d .
C2B C 0.4126(3) -0.2520(3) 0.7093(3) 3.28(7) Uani 1.00 d .
C2A C 0.0479(3) 0.3223(3) 0.0873(3) 3.34(7) Uani 1.00 d .
C3B C 0.3619(3) -0.3621(3) 0.6791(4) 4.07(7) Uani 1.00 d .
C3A C 0.1367(3) 0.4104(3) 0.0810(4) 4.12(8) Uani 1.00 d .
C4A C 0.2544(3) 0.3977(3) 0.0986(4) 4.42(9) Uani 1.00 d .
C4B C 0.3675(3) -0.4193(3) 0.5486(4) 4.22(8) Uani 1.00 d .
C5A C 0.2837(3) 0.3026(3) 0.1296(4) 4.31(9) Uani 1.00 d .
C5B C 0.4289(3) -0.3694(3) 0.4533(4) 3.96(8) Uani 1.00 d .
C6A C 0.1943(3) 0.2153(3) 0.1388(3) 3.38(7) Uani 1.00 d .
C6B C 0.4812(3) -0.2596(3) 0.4854(3) 3.28(7) Uani 1.00 d .
C7A C 0.2180(3) 0.1103(3) 0.1781(3) 3.67(7) Uani 1.00 d .
C7B C 0.5664(3) -0.2067(3) 0.3957(4) 3.73(7) Uani 1.00 d .
C8B C 0.4242(3) -0.1336(3) 0.2457(3) 3.90(8) Uani 1.00 d .
C8A C 0.2324(3) 0.0197(3) -0.0605(3) 3.10(6) Uani 1.00 d .
C9B C 0.3166(3) -0.1136(3) 0.3164(3) 3.53(7) Uani 1.00 d .
C9A C 0.1620(3) 0.0659(3) -0.1689(3) 2.93(6) Uani 1.00 d .
C10 C -0.0436(4) -0.2978(4) 0.3135(4) 5.7(1) Uani 1.00 d .
C11 C 0.0358(5) -0.3698(4) 0.3660(5) 6.6(1) Uani 1.00 d .
C12 C 0.0568(4) -0.3492(3) 0.5238(4) 5.39(9) Uani 1.00 d .
C13 C 0.1068(4) -0.2317(4) 0.5784(4) 4.84(9) Uani 1.00 d .
C14 C 0.0272(4) -0.1608(4) 0.5272(4) 5.7(1) Uani 1.00 d .
H(N1A) H 0.178 -0.051 0.100 3.6 Biso 1.00 calc S
H(N1B) H 0.599 -0.070 0.311 4.3 Biso 1.00 calc S
H(C3A) H 0.117 0.480 0.065 5.4 Biso 1.00 calc S
H(C3B) H 0.324 -0.398 0.749 5.2 Biso 1.00 calc S
H(C5B) H 0.435 -0.412 0.363 5.1 Biso 1.00 calc S
H(C5A) H 0.367 0.296 0.145 5.5 Biso 1.00 calc S
H(N2)1 H 0.082 -0.163 0.338 6.2 Biso 1.00 calc S
H(N2)2 H -0.045 -0.137 0.340 6.2 Biso 1.00 calc S
H(C7A)1 H 0.303 0.116 0.200 4.8 Biso 1.00 calc S
H(C7B)1 H 0.570 -0.259 0.314 5.0 Biso 1.00 calc S
H(C7B)2 H 0.646 -0.187 0.447 5.0 Biso 1.00 calc S
H(C7A)2 H 0.182 0.098 0.261 4.8 Biso 1.00 calc S
H(C8B)1 H 0.435 -0.089 0.174 5.1 Biso 1.00 calc S
H(C8A)1 H 0.242 -0.053 -0.100 4.1 Biso 1.00 calc S
H(C8B)2 H 0.411 -0.209 0.200 5.1 Biso 1.00 calc S
H(C8A)2 H 0.311 0.064 -0.035 4.1 Biso 1.00 calc S
H(C10)1 H -0.054 -0.309 0.213 7.3 Biso 1.00 calc S
H(C10)2 H -0.122 -0.318 0.343 7.3 Biso 1.00 calc S
H(C11)1 H 0.112 -0.354 0.330 8.4 Biso 1.00 calc S
H(C11)2 H 0.002 -0.446 0.331 8.4 Biso 1.00 calc S
H(C12)1 H 0.110 -0.394 0.556 6.8 Biso 1.00 calc S
H(C12)2 H -0.018 -0.370 0.558 6.8 Biso 1.00 calc S
H(C13)1 H 0.184 -0.212 0.548 6.2 Biso 1.00 calc S
H(C13)2 H 0.118 -0.219 0.679 6.2 Biso 1.00 calc S
H(C14)1 H -0.049 -0.176 0.563 7.5 Biso 1.00 calc S
H(C14)2 H 0.061 -0.084 0.561 7.5 Biso 1.00 calc S
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 46 0.002 0.002 International_Tables_Vol_IV_Table_2.2B
H 0 52 0.000 0.000 International_Tables_Vol_IV_Table_2.2B
Cl 0 8 0.132 0.159 International_Tables_Vol_IV_Table_2.2B
Co 0 2 0.299 0.973 International_Tables_Vol_IV_Table_2.2B
N 0 6 0.004 0.003 International_Tables_Vol_IV_Table_2.2B
O 0 12 0.008 0.006 International_Tables_Vol_IV_Table_2.2B
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 -5 3
-1 -5 -4
-6 0 -1
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A CoA O1A 180 1_555 1_555 2_555 ?
O1A CoA O2A 92.4(1) 1_555 1_555 1_555 ?
O1A CoA O2A 87.6(1) 1_555 1_555 2_555 ?
O1A CoA N1A 94.3(1) 1_555 1_555 1_555 ?
O1A CoA N1A 85.7(1) 1_555 1_555 2_555 ?
O2A CoA O2A 180 1_555 1_555 2_555 ?
O2A CoA N1A 85.6(1) 1_555 1_555 1_555 ?
O2A CoA N1A 94.4(1) 1_555 1_555 2_555 ?
N1A CoA N1A 180 1_555 1_555 2_555 ?
O1B CoB O1B 180 1_555 1_555 2_656 ?
O1B CoB O2B 92.0(1) 1_555 1_555 1_555 ?
O1B CoB O2B 88.0(1) 1_555 1_555 2_656 ?
O1B CoB N1B 94.7(1) 1_555 1_555 1_555 ?
O1B CoB N1B 85.3(1) 1_555 1_555 2_656 ?
O2B CoB O2B 180 1_555 1_555 2_656 ?
O2B CoB N1B 86.2(1) 1_555 1_555 1_555 ?
O2B CoB N1B 93.9(1) 1_555 1_555 2_656 ?
N1B CoB N1B 180 1_555 1_555 2_656 ?
CoA O1A C1A 118.0(2) 1_555 1_555 1_555 ?
CoB O1B C1B 120.8(2) 1_555 1_555 1_555 ?
CoA O2A C9A 114.6(2) 1_555 1_555 1_555 ?
CoB O2B C9B 112.6(2) 1_555 1_555 1_555 ?
CoA N1A C7A 114.0(2) 1_555 1_555 1_555 ?
CoA N1A C8A 105.9(2) 1_555 1_555 1_555 ?
C7A N1A C8A 112.8(2) 1_555 1_555 1_555 ?
CoB N1B C7B 115.3(2) 1_555 1_555 1_555 ?
CoB N1B C8B 105.1(2) 1_555 1_555 1_555 ?
C7B N1B C8B 112.6(2) 1_555 1_555 1_555 ?
C10 N2 C14 113.0(3) 1_555 1_555 1_555 ?
O1A C1A C2A 122.1(3) 1_555 1_555 1_555 ?
O1A C1A C6A 121.3(3) 1_555 1_555 1_555 ?
C2A C1A C6A 116.6(3) 1_555 1_555 1_555 ?
O1B C1B C2B 121.8(3) 1_555 1_555 1_555 ?
O1B C1B C6B 122.3(3) 1_555 1_555 1_555 ?
C2B C1B C6B 115.8(3) 1_555 1_555 1_555 ?
Cl1B C2B C1B 117.8(2) 1_555 1_555 1_555 ?
Cl1B C2B C3B 119.3(3) 1_555 1_555 1_555 ?
C1B C2B C3B 122.9(3) 1_555 1_555 1_555 ?
Cl1A C2A C1A 117.7(2) 1_555 1_555 1_555 ?
Cl1A C2A C3A 119.6(3) 1_555 1_555 1_555 ?
C1A C2A C3A 122.7(3) 1_555 1_555 1_555 ?
C2B C3B C4B 118.6(3) 1_555 1_555 1_555 ?
C2A C3A C4A 118.3(4) 1_555 1_555 1_555 ?
Cl2A C4A C3A 118.3(3) 1_555 1_555 1_555 ?
Cl2A C4A C5A 120.1(3) 1_555 1_555 1_555 ?
C3A C4A C5A 121.5(3) 1_555 1_555 1_555 ?
Cl2B C4B C3B 119.4(3) 1_555 1_555 1_555 ?
Cl2B C4B C5B 120.0(3) 1_555 1_555 1_555 ?
C3B C4B C5B 120.7(3) 1_555 1_555 1_555 ?
C4A C5A C6A 119.9(3) 1_555 1_555 1_555 ?
C4B C5B C6B 120.2(3) 1_555 1_555 1_555 ?
C1A C6A C5A 120.7(3) 1_555 1_555 1_555 ?
C1A C6A C7A 115.8(3) 1_555 1_555 1_555 ?
C5A C6A C7A 123.6(3) 1_555 1_555 1_555 ?
C1B C6B C5B 121.3(3) 1_555 1_555 1_555 ?
C1B C6B C7B 116.7(3) 1_555 1_555 1_555 ?
C5B C6B C7B 121.7(3) 1_555 1_555 1_555 ?
N1A C7A C6A 112.2(3) 1_555 1_555 1_555 ?
N1B C7B C6B 113.6(3) 1_555 1_555 1_555 ?
N1B C8B C9B 109.9(3) 1_555 1_555 1_555 ?
N1A C8A C9A 110.3(3) 1_555 1_555 1_555 ?
O2B C9B O3B 123.8(3) 1_555 1_555 1_555 ?
O2B C9B C8B 117.2(3) 1_555 1_555 1_555 ?
O3B C9B C8B 119.0(3) 1_555 1_555 1_555 ?
O2A C9A O3A 123.7(3) 1_555 1_555 1_555 ?
O2A C9A C8A 115.4(3) 1_555 1_555 1_555 ?
O3A C9A C8A 120.8(3) 1_555 1_555 1_555 ?
N2 C10 C11 110.2(3) 1_555 1_555 1_555 ?
C10 C11 C12 111.0(4) 1_555 1_555 1_555 ?
C11 C12 C13 110.6(4) 1_555 1_555 1_555 ?
C12 C13 C14 111.2(3) 1_555 1_555 1_555 ?
N2 C14 C13 110.3(4) 1_555 1_555 1_555 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CoA O1A 1.902(2) 1_555 1_555 ?
CoA O2A 1.895(2) 1_555 1_555 ?
CoA N1A 1.953(2) 1_555 1_555 ?
CoB O1B 1.911(2) 1_555 1_555 ?
CoB O2B 1.895(2) 1_555 1_555 ?
CoB N1B 1.946(3) 1_555 1_555 ?
Cl1A C2A 1.740(4) 1_555 1_555 ?
Cl1B C2B 1.742(3) 1_555 1_555 ?
Cl2A C4A 1.753(4) 1_555 1_555 ?
Cl2B C4B 1.744(4) 1_555 1_555 ?
O1A C1A 1.316(3) 1_555 1_555 ?
O1B C1B 1.312(4) 1_555 1_555 ?
O2A C9A 1.287(4) 1_555 1_555 ?
O2B C9B 1.276(4) 1_555 1_555 ?
O3A C9A 1.225(4) 1_555 1_555 ?
O3B C9B 1.242(4) 1_555 1_555 ?
N1A C7A 1.481(4) 1_555 1_555 ?
N1A C8A 1.478(4) 1_555 1_555 ?
N1B C7B 1.483(5) 1_555 1_555 ?
N1B C8B 1.492(4) 1_555 1_555 ?
N2 C10 1.471(5) 1_555 1_555 ?
N2 C14 1.480(5) 1_555 1_555 ?
C1A C2A 1.399(5) 1_555 1_555 ?
C1A C6A 1.416(5) 1_555 1_555 ?
C1B C2B 1.406(5) 1_555 1_555 ?
C1B C6B 1.405(4) 1_555 1_555 ?
C2B C3B 1.380(5) 1_555 1_555 ?
C2A C3A 1.377(5) 1_555 1_555 ?
C3B C4B 1.377(5) 1_555 1_555 ?
C3A C4A 1.382(6) 1_555 1_555 ?
C4A C5A 1.370(6) 1_555 1_555 ?
C4B C5B 1.376(6) 1_555 1_555 ?
C5A C6A 1.381(5) 1_555 1_555 ?
C5B C6B 1.382(5) 1_555 1_555 ?
C6A C7A 1.496(5) 1_555 1_555 ?
C6B C7B 1.505(5) 1_555 1_555 ?
C8B C9B 1.507(5) 1_555 1_555 ?
C8A C9A 1.516(5) 1_555 1_555 ?
C10 C11 1.503(7) 1_555 1_555 ?
C11 C12 1.508(7) 1_555 1_555 ?
C12 C13 1.485(5) 1_555 1_555 ?
C13 C14 1.490(7) 1_555 1_555 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H(N2)1 O3B 0.963(3) 1.819(3) 2.773(4) 170.4(2) 1_555 1_555 1_555 ?
N2 H(N2)2 O2A 0.957(3) 2.164(2) 2.874(4) 130.0(2) 1_555 1_555 2_555 ?
N2 H(N2)2 O3A 0.957(3) 2.101(3) 3.006(4) 157.2(2) 1_555 1_555 2_555 ?
