#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:09:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179954 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/49/7024920.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_7024920
loop_
_publ_author_name
'Zhang, Suyun'
'Zhen, Lina'
'Xu, Bin'
'Inglis, Ross'
'Li, Kai'
'Chen, Wenqian'
'Zhang, Yong'
'Konidaris, Konstantis F.'
'Perlepes, Spyros P.'
'Brechin, Euan K.'
'Li, Yahong'
_publ_section_title
;
 Wheel-like Mn(II)6 and Ni(II)6 complexes from the use of
 2-pyridinealdoxime and carboxylates.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3563
_journal_page_last               3571
_journal_paper_doi               10.1039/b922672a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C48 H50 N12 Ni6 O19'
_chemical_formula_weight         1451.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :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            3
_cell_length_a                   14.326(2)
_cell_length_b                   14.326(2)
_cell_length_c                   24.550(7)
_cell_measurement_reflns_used    3992
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      2.33
_cell_volume                     4363.5(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8793
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  0.7228
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2226
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1660
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1698P)²+42.7978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2421
_reflns_number_gt                1399
_reflns_number_total             1660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922672a.txt
_cod_data_source_block           aa
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7024920
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ni1 Ni 0.78832(7) 0.82258(7) 0.03871(3) 0.0423(5) Uani 1 1 d .
O1 O 1.0182(5) 0.8575(5) 0.0431(4) 0.088(2) Uani 1 1 d .
O2 O 0.7177(5) 0.6595(5) 0.0265(2) 0.0685(17) Uani 1 1 d .
O3 O 0.8372(7) 0.6395(5) -0.0238(3) 0.080(2) Uani 1 1 d .
O4 O 0.3333 0.6667 0.1667 0.29(3) Uani 1 6 d S
H1W H 0.3182 0.7153 0.1704 0.434 Uiso 0.33 1 d PR
N1 N 0.7536(5) 0.7951(5) 0.1221(3) 0.0513(13) Uani 1 1 d DU
N2 N 0.9297(6) 0.8340(7) 0.0626(4) 0.0733(19) Uani 1 1 d DU
C1 C 0.6648(9) 0.7629(6) 0.1474(4) 0.084(2) Uani 1 1 d DU
H1 H 0.6056 0.7548 0.1279 0.101 Uiso 1 1 calc R
C2 C 0.6524(10) 0.7391(8) 0.2034(5) 0.095(3) Uani 1 1 d DU
H2 H 0.5862 0.7154 0.2203 0.114 Uiso 1 1 calc R
C3 C 0.7356(10) 0.7506(8) 0.2317(5) 0.093(3) Uani 1 1 d DU
H3 H 0.7269 0.7354 0.2688 0.111 Uiso 1 1 calc R
C4 C 0.8316(10) 0.7832(8) 0.2093(5) 0.085(2) Uani 1 1 d DU
H4 H 0.8900 0.7910 0.2295 0.101 Uiso 1 1 calc R
C5 C 0.8391(8) 0.8050(6) 0.1530(4) 0.0693(19) Uani 1 1 d DU
C6 C 0.9370(9) 0.8293(9) 0.1187(4) 0.077(2) Uani 1 1 d DU
H6 H 1.0004 0.8408 0.1351 0.093 Uiso 1 1 calc R
C7 C 0.7488(8) 0.6056(7) -0.0004(3) 0.062(2) Uani 1 1 d U
C8 C 0.6699(10) 0.4855(8) -0.0050(4) 0.081(3) Uani 1 1 d U
H8A H 0.6818 0.4484 0.0243 0.122 Uiso 1 1 calc R
H8B H 0.6804 0.4595 -0.0392 0.122 Uiso 1 1 calc R
H8C H 0.5975 0.4728 -0.0032 0.122 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'
Ni Ni 0.3393 1.1124 '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 Ni1 N2 96.3(3) 3_675 .
O1 Ni1 O3 86.1(3) 3_675 11_565
N2 Ni1 O3 172.9(3) . 11_565
O1 Ni1 O2 171.0(3) 3_675 .
N2 Ni1 O2 92.2(3) . .
O3 Ni1 O2 85.8(3) 11_565 .
O1 Ni1 N1 94.5(3) 3_675 .
N2 Ni1 N1 82.3(3) . .
O3 Ni1 N1 90.9(3) 11_565 .
O2 Ni1 N1 89.6(2) . .
O1 Ni1 O1 92.1(3) 3_675 11_565
N2 Ni1 O1 83.0(3) . 11_565
O3 Ni1 O1 103.5(3) 11_565 11_565
O2 Ni1 O1 86.0(2) . 11_565
N1 Ni1 O1 164.5(3) . 11_565
N2 O1 Ni1 147.3(8) . 2_765
N2 O1 Ni1 99.2(6) . 12_655
Ni1 O1 Ni1 107.3(4) 2_765 12_655
C7 O2 Ni1 130.7(5) . .
C7 O3 Ni1 134.6(6) . 12_655
C1 N1 C5 116.1(8) . .
C1 N1 Ni1 130.0(7) . .
C5 N1 Ni1 113.6(6) . .
O1 N2 C6 108.0(9) . .
O1 N2 Ni1 139.0(7) . .
C6 N2 Ni1 112.2(7) . .
N1 C1 C2 123.1(11) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 119.2(11) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C4 C3 C2 122.6(11) . .
C4 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
C3 C4 C5 115.7(12) . .
C3 C4 H4 122.2 . .
C5 C4 H4 122.2 . .
N1 C5 C4 123.3(9) . .
N1 C5 C6 112.8(8) . .
C4 C5 C6 123.6(10) . .
N2 C6 C5 118.6(9) . .
N2 C6 H6 120.7 . .
C5 C6 H6 120.7 . .
O3 C7 O2 127.3(8) . .
O3 C7 C8 116.3(9) . .
O2 C7 C8 116.3(9) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.021(6) 3_675
Ni1 N2 2.036(8) .
Ni1 O3 2.036(7) 11_565
Ni1 O2 2.052(6) .
Ni1 N1 2.097(6) .
Ni1 O1 2.199(10) 11_565
O1 N2 1.233(10) .
O1 Ni1 2.021(6) 2_765
O1 Ni1 2.199(10) 12_655
O2 C7 1.255(12) .
O3 C7 1.247(12) .
O3 Ni1 2.036(7) 12_655
O4 H1W 0.8324 .
N1 C1 1.277(12) .
N1 C5 1.386(12) .
N2 C6 1.386(11) .
C1 C2 1.406(16) .
C1 H1 0.9300 .
C2 C3 1.317(18) .
C2 H2 0.9300 .
C3 C4 1.329(18) .
C3 H3 0.9300 .
C4 C5 1.410(14) .
C4 H4 0.9300 .
C5 C6 1.519(15) .
C6 H6 0.9300 .
C7 C8 1.518(13) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O1 Ni1 O2 C7 109(2) 3_675
N2 Ni1 O2 C7 -51.7(8) .
O3 Ni1 O2 C7 135.1(8) 11_565
N1 Ni1 O2 C7 -134.0(8) .
O1 Ni1 O2 C7 31.1(8) 11_565
O1 Ni1 N1 C1 94.9(5) 3_675
N2 Ni1 N1 C1 -169.3(5) .
O3 Ni1 N1 C1 8.7(5) 11_565
O2 Ni1 N1 C1 -77.1(5) .
O1 Ni1 N1 C1 -150.4(9) 11_565
O1 Ni1 N1 C5 -91.4(4) 3_675
N2 Ni1 N1 C5 4.4(5) .
O3 Ni1 N1 C5 -177.5(5) 11_565
O2 Ni1 N1 C5 96.7(5) .
O1 Ni1 N1 C5 23.4(11) 11_565
Ni1 O1 N2 C6 -60.5(14) 2_765
Ni1 O1 N2 C6 155.4(7) 12_655
Ni1 O1 N2 Ni1 107.7(15) 2_765
Ni1 O1 N2 Ni1 -36.4(10) 12_655
O1 Ni1 N2 O1 -80.0(10) 3_675
O3 Ni1 N2 O1 170(2) 11_565
O2 Ni1 N2 O1 97.1(10) .
N1 Ni1 N2 O1 -173.6(11) .
O1 Ni1 N2 O1 11.4(10) 11_565
O1 Ni1 N2 C6 87.9(7) 3_675
O3 Ni1 N2 C6 -22(3) 11_565
O2 Ni1 N2 C6 -95.1(7) .
N1 Ni1 N2 C6 -5.8(7) .
O1 Ni1 N2 C6 179.2(7) 11_565
C5 N1 C1 C2 0.5(3) .
Ni1 N1 C1 C2 174.1(5) .
N1 C1 C2 C3 0.3(3) .
C1 C2 C3 C4 -0.7(7) .
C2 C3 C4 C5 0.1(9) .
C1 N1 C5 C4 -1.1(7) .
Ni1 N1 C5 C4 -175.7(6) .
C1 N1 C5 C6 172.5(7) .
Ni1 N1 C5 C6 -2.2(8) .
C3 C4 C5 N1 0.8(9) .
C3 C4 C5 C6 -172.1(9) .
O1 N2 C6 C5 178.1(8) .
Ni1 N2 C6 C5 6.4(12) .
N1 C5 C6 N2 -2.8(12) .
C4 C5 C6 N2 170.7(8) .
Ni1 O3 C7 O2 -7.2(16) 12_655
Ni1 O3 C7 C8 172.6(7) 12_655
Ni1 O2 C7 O3 5.7(15) .
Ni1 O2 C7 C8 -174.1(6) .
