#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:10:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179955 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/50/7025022.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_7025022
loop_
_publ_author_name
'Maxim, Catalin'
'Sorace, Lorenzo'
'Khuntia, Panchanana'
'Madalan, Augustin M.'
'Kravtsov, Victor'
'Lascialfari, Alessandro'
'Caneschi, Andrea'
'Journaux, Yves'
'Andruh, Marius'
_publ_section_title
;
 A missing high-spin molecule in the family of cyanido-bridged
 heptanuclear heterometal complexes, [(LCuII)6FeIII(CN)6]3+, and its CoIII
 and CrIII analogues, accompanied in the crystal by a novel octameric
 water cluster
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4838
_journal_paper_doi               10.1039/b924505g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C72 H118 Cl3 Co Cu6 N18 O32'
_chemical_formula_weight         2294.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   27.9545(19)
_cell_length_b                   27.9545(19)
_cell_length_c                   21.3938(16)
_cell_measurement_reflns_used    396
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.5
_cell_volume                     14478.4(18)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1310
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25955
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0623
_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)+(0.0223P)²+172.7003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                1748
_reflns_number_total             2831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924505g.txt
_cod_data_source_block           shelxl_crystal3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7025022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z+1/2'
'-x+y, -x, z'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x-y+2/3, x+1/3, -z+1/3'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, x+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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
C1 C 0.2291(2) 0.1158(3) 0.1848(3) 0.0306(15) Uani 1 1 d .
C2 C 0.2361(3) 0.1644(3) 0.2126(3) 0.0480(19) Uani 1 1 d .
H2 H 0.2121 0.1770 0.2017 0.058 Uiso 1 1 calc R
C3 C 0.2771(3) 0.1940(3) 0.2552(4) 0.055(2) Uani 1 1 d .
H3 H 0.2798 0.2256 0.2731 0.066 Uiso 1 1 calc R
C4 C 0.3142(3) 0.1779(3) 0.2720(3) 0.054(2) Uani 1 1 d .
H4 H 0.3414 0.1975 0.3017 0.064 Uiso 1 1 calc R
C5 C 0.3104(3) 0.1322(3) 0.2440(3) 0.049(2) Uani 1 1 d .
H5 H 0.3359 0.1213 0.2543 0.058 Uiso 1 1 calc R
C6 C 0.2689(2) 0.1011(3) 0.2002(3) 0.0343(16) Uani 1 1 d .
C7 C 0.2700(2) 0.0553(3) 0.1715(3) 0.0379(17) Uani 1 1 d .
H7 H 0.2994 0.0500 0.1816 0.046 Uiso 1 1 calc R
C8 C 0.2430(3) -0.0210(3) 0.1035(4) 0.069(3) Uani 1 1 d .
H8A H 0.2628 -0.0320 0.1319 0.083 Uiso 1 1 calc R
H8B H 0.2650 -0.0062 0.0660 0.083 Uiso 1 1 calc R
C9 C 0.1894(4) -0.0687(3) 0.0878(4) 0.076(3) Uani 1 1 d .
H9A H 0.1728 -0.0900 0.1254 0.091 Uiso 1 1 calc R
H9B H 0.1949 -0.0922 0.0588 0.091 Uiso 1 1 calc R
C10 C 0.1643(4) -0.0377(4) -0.0064(4) 0.074(3) Uani 1 1 d .
H10A H 0.1394 -0.0267 -0.0230 0.111 Uiso 1 1 calc R
H10B H 0.1605 -0.0690 -0.0293 0.111 Uiso 1 1 calc R
H10C H 0.2016 -0.0077 -0.0100 0.111 Uiso 1 1 calc R
C11 C 0.0950(3) -0.1001(3) 0.0622(4) 0.075(3) Uani 1 1 d .
H11A H 0.0853 -0.1114 0.1049 0.112 Uiso 1 1 calc R
H11B H 0.0933 -0.1301 0.0385 0.112 Uiso 1 1 calc R
H11C H 0.0697 -0.0899 0.0450 0.112 Uiso 1 1 calc R
C12 C 0.0605(2) 0.0093(2) 0.0486(3) 0.0201(13) Uani 1 1 d .
Co1 Co 0.0000 0.0000 0.0000 0.0158(4) Uani 1 6 d S
Cu1 Cu 0.16504(3) 0.01677(3) 0.11021(3) 0.0274(2) Uani 1 1 d .
N1 N 0.2339(2) 0.0208(2) 0.1328(3) 0.0379(14) Uani 1 1 d .
N2 N 0.1514(2) -0.0526(2) 0.0596(3) 0.0392(14) Uani 1 1 d .
N3 N 0.0990(2) 0.01412(19) 0.0739(2) 0.0279(12) Uani 1 1 d .
O1 O 0.18755(16) 0.08801(17) 0.1461(2) 0.0374(11) Uani 1 1 d .
O2 O 0.11483(19) -0.0375(2) 0.1966(2) 0.0568(14) Uani 1 1 d .
Cl1 Cl 0.3333 0.29258(10) 0.4167 0.0592(8) Uani 1 2 d S
O3 O 0.3333 0.2475(4) 0.4167 0.294(13) Uani 1 2 d S
O4 O 0.3649(11) 0.3439(9) 0.3841(11) 0.153(8) Uani 0.50 1 d P
O5 O 0.2795(7) 0.2689(10) 0.3924(13) 0.187(10) Uani 0.50 1 d P
O6 O 0.3344(10) 0.3056(7) 0.3556(7) 0.110(7) Uani 0.50 1 d P
O1W O 0.00020(17) -0.09881(17) 0.1843(2) 0.0463(12) Uani 1 1 d .
O2W O 0.0000 0.0000 0.1861(3) 0.043(2) Uani 1 3 d S
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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'
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
O1 C1 C2 119.5(6) . .
O1 C1 C6 124.7(6) . .
C2 C1 C6 115.8(6) . .
C3 C2 C1 122.4(7) . .
C3 C2 H2 118.8 . .
C1 C2 H2 118.8 . .
C4 C3 C2 121.1(7) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 118.4(7) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
C4 C5 C6 121.7(7) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C5 C6 C1 120.5(6) . .
C5 C6 C7 117.3(6) . .
C1 C6 C7 122.2(6) . .
N1 C7 C6 125.8(6) . .
N1 C7 H7 117.1 . .
C6 C7 H7 117.1 . .
N1 C8 C9 108.7(6) . .
N1 C8 H8A 110.0 . .
C9 C8 H8A 110.0 . .
N1 C8 H8B 110.0 . .
C9 C8 H8B 110.0 . .
H8A C8 H8B 108.3 . .
C8 C9 N2 112.4(6) . .
C8 C9 H9A 109.1 . .
N2 C9 H9A 109.1 . .
C8 C9 H9B 109.1 . .
N2 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
N2 C10 H10A 109.5 . .
N2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N3 C12 Co1 174.4(5) . .
C12 Co1 C12 180.0(4) 19 .
C12 Co1 C12 87.4(2) 19 2
C12 Co1 C12 92.6(2) . 2
C12 Co1 C12 92.6(2) 19 22
C12 Co1 C12 87.4(2) . 22
C12 Co1 C12 87.4(2) 2 22
C12 Co1 C12 92.6(2) 19 20
C12 Co1 C12 87.4(2) . 20
C12 Co1 C12 180.0(4) 2 20
C12 Co1 C12 92.6(2) 22 20
C12 Co1 C12 87.4(2) 19 4
C12 Co1 C12 92.6(2) . 4
C12 Co1 C12 92.6(2) 2 4
C12 Co1 C12 180.0(7) 22 4
C12 Co1 C12 87.4(2) 20 4
O1 Cu1 N1 92.24(19) . .
O1 Cu1 N3 90.67(18) . .
N1 Cu1 N3 171.2(2) . .
O1 Cu1 N2 169.9(2) . .
N1 Cu1 N2 84.1(2) . .
N3 Cu1 N2 91.62(19) . .
O1 Cu1 O2 97.77(18) . .
N1 Cu1 O2 95.5(2) . .
N3 Cu1 O2 92.29(18) . .
N2 Cu1 O2 92.0(2) . .
C7 N1 C8 119.4(5) . .
C7 N1 Cu1 126.1(4) . .
C8 N1 Cu1 114.5(4) . .
C10 N2 C11 107.1(6) . .
C10 N2 C9 111.6(6) . .
C11 N2 C9 108.6(6) . .
C10 N2 Cu1 109.4(4) . .
C11 N2 Cu1 115.9(4) . .
C9 N2 Cu1 104.3(4) . .
C12 N3 Cu1 173.7(5) . .
C1 O1 Cu1 126.7(4) . .
O3 Cl1 O6 105.0(7) . .
O3 Cl1 O6 105.0(7) . 11
O6 Cl1 O6 150.0(14) . 11
O3 Cl1 O5 93.7(10) . 11
O6 Cl1 O5 108.8(11) . 11
O6 Cl1 O5 69.1(12) 11 11
O3 Cl1 O5 93.7(10) . .
O6 Cl1 O5 69.1(12) . .
O6 Cl1 O5 108.8(11) 11 .
O5 Cl1 O5 173(2) 11 .
O3 Cl1 O4 133.9(8) . .
O6 Cl1 O4 48.9(9) . .
O6 Cl1 O4 107.4(13) 11 .
O5 Cl1 O4 68.9(12) 11 .
O5 Cl1 O4 105.6(15) . .
O3 Cl1 O4 133.9(8) . 11
O6 Cl1 O4 107.4(13) . 11
O6 Cl1 O4 48.9(9) 11 11
O5 Cl1 O4 105.6(15) 11 11
O5 Cl1 O4 68.9(12) . 11
O4 Cl1 O4 92.2(16) . 11
O6 O4 Cl1 61.9(11) . .
O6 O4 O5 107.5(18) . 11
Cl1 O4 O5 54.7(9) . 11
Cl1 O5 O6 53.8(8) . .
Cl1 O5 O4 56.4(10) . 11
O6 O5 O4 90.1(13) . 11
O4 O6 Cl1 69.3(12) . .
O4 O6 O5 111.7(18) . .
Cl1 O6 O5 57.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.318(7) .
C1 C2 1.404(9) .
C1 C6 1.404(8) .
C2 C3 1.372(9) .
C2 H2 0.9300 .
C3 C4 1.370(10) .
C3 H3 0.9300 .
C4 C5 1.365(9) .
C4 H4 0.9300 .
C5 C6 1.403(9) .
C5 H5 0.9300 .
C6 C7 1.436(8) .
C7 N1 1.287(7) .
C7 H7 0.9300 .
C8 N1 1.456(8) .
C8 C9 1.463(10) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.475(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.464(9) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 N2 1.469(9) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 N3 1.153(6) .
C12 Co1 1.888(6) .
Co1 C12 1.888(6) 19
Co1 C12 1.888(6) 2
Co1 C12 1.888(6) 22
Co1 C12 1.888(6) 20
Co1 C12 1.888(6) 4
Cu1 O1 1.923(4) .
Cu1 N1 1.934(5) .
Cu1 N3 1.968(5) .
Cu1 N2 2.083(5) .
Cu1 O2 2.357(4) .
Cl1 O3 1.261(12) .
Cl1 O6 1.353(14) .
Cl1 O6 1.353(14) 11
Cl1 O5 1.406(17) 11
Cl1 O5 1.407(17) .
Cl1 O4 1.435(16) .
Cl1 O4 1.435(16) 11
O4 O6 1.16(2) .
O4 O5 1.61(3) 11
O5 O6 1.57(2) .
O5 O4 1.61(3) 11
