#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:09:15 +0100 (vie 25 de mar de 2016) $
#$Revision: 179954 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/49/7024921.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_7024921
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 Mn6 N12 O19'
_chemical_formula_weight         1428.64
_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                   14.3210(15)
_cell_length_b                   14.3210(15)
_cell_length_c                   25.552(5)
_cell_measurement_reflns_used    3194
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.29
_cell_volume                     4538.4(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7299
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.8025
_exptl_absorpt_correction_T_min  0.7332
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.463
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0785
_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)+(0.1540P)²+30.5378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2216
_refine_ls_wR_factor_ref         0.2368
_reflns_number_gt                1570
_reflns_number_total             1834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922672a.txt
_cod_data_source_block           a
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4538.5(12)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7024921
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
Mn1 Mn 0.14974(7) 0.43711(7) 0.13041(3) 0.0426(4) Uani 1 1 d .
O1 O 0.1783(5) 0.6762(4) 0.1237(3) 0.0867(18) Uani 1 1 d .
O2 O -0.0209(4) 0.3629(4) 0.1429(2) 0.0712(14) Uani 1 1 d .
O3 O -0.0481(4) 0.4772(4) 0.1909(2) 0.0736(14) Uani 1 1 d .
O4 O 1.0000 0.0000 0.0000 0.28(2) Uani 1 6 d S
H1W H 0.9636 0.0146 0.0202 0.427 Uiso 0.33 1 d PR
N1 N 0.1280(4) 0.4152(4) 0.04114(19) 0.0557(13) Uani 1 1 d .
N2 N 0.1600(5) 0.5904(5) 0.1027(4) 0.090(3) Uani 1 1 d .
C1 C 0.0839(13) 0.3318(10) 0.0137(4) 0.167(8) Uani 1 1 d .
H1 H 0.0594 0.2668 0.0312 0.200 Uiso 1 1 calc R
C2 C 0.0679(10) 0.3256(11) -0.0393(4) 0.126(5) Uani 1 1 d .
H2 H 0.0393 0.2595 -0.0563 0.151 Uiso 1 1 calc R
C3 C 0.0920(11) 0.4101(10) -0.0651(3) 0.109(4) Uani 1 1 d .
H3 H 0.0925 0.4092 -0.1015 0.131 Uiso 1 1 calc R
C4 C 0.1174(9) 0.5036(9) -0.0384(4) 0.094(3) Uani 1 1 d .
H4 H 0.1227 0.5633 -0.0557 0.113 Uiso 1 1 calc R
C5 C 0.1350(6) 0.5055(7) 0.0154(3) 0.0706(19) Uani 1 1 d .
C6 C 0.1582(7) 0.6008(8) 0.0474(3) 0.080(2) Uani 1 1 d .
H6 H 0.1710 0.6649 0.0319 0.096 Uiso 1 1 calc R
C7 C -0.0776(5) 0.3895(5) 0.1686(2) 0.0532(15) Uani 1 1 d .
C8 C -0.1959(6) 0.3085(7) 0.1716(4) 0.084(2) Uani 1 1 d .
H8A H -0.2303 0.3340 0.1953 0.126 Uiso 1 1 calc R
H8B H -0.2054 0.2409 0.1840 0.126 Uiso 1 1 calc R
H8C H -0.2275 0.2987 0.1375 0.126 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'
Mn Mn 0.3368 0.7283 '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
O3 Mn1 O2 90.2(2) 15 .
O3 Mn1 O1 85.2(2) 15 2_665
O2 Mn1 O1 174.3(2) . 2_665
O3 Mn1 N2 169.8(3) 15 .
O2 Mn1 N2 91.9(2) . .
O1 Mn1 N2 93.2(2) 2_665 .
O3 Mn1 O1 106.6(2) 15 15
O2 Mn1 O1 86.5(2) . 15
O1 Mn1 O1 91.6(3) 2_665 15
N2 Mn1 O1 83.5(3) . 15
O3 Mn1 N1 94.0(2) 15 .
O2 Mn1 N1 92.1(2) . .
O1 Mn1 N1 91.6(2) 2_665 .
N2 Mn1 N1 76.0(3) . .
O1 Mn1 N1 159.4(2) 15 .
N2 O1 Mn1 146.9(6) . 3_565
N2 O1 Mn1 102.2(6) . 14_455
Mn1 O1 Mn1 106.0(3) 3_565 14_455
C7 O2 Mn1 133.1(4) . .
C7 O3 Mn1 134.7(4) . 14_455
C1 N1 C5 112.7(9) . .
C1 N1 Mn1 130.9(7) . .
C5 N1 Mn1 113.3(4) . .
O1 N2 C6 109.3(7) . .
O1 N2 Mn1 135.3(7) . .
C6 N2 Mn1 114.9(6) . .
N1 C1 C2 127.3(13) . .
N1 C1 H1 116.4 . .
C2 C1 H1 116.4 . .
C3 C2 C1 119.7(11) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 119.0(9) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C3 C4 C5 117.6(9) . .
C3 C4 H4 121.2 . .
C5 C4 H4 121.2 . .
C4 C5 N1 120.9(8) . .
C4 C5 C6 121.2(8) . .
N1 C5 C6 118.0(6) . .
N2 C6 C5 117.4(8) . .
N2 C6 H6 121.3 . .
C5 C6 H6 121.3 . .
O2 C7 O3 127.3(6) . .
O2 C7 C8 116.6(7) . .
O3 C7 C8 116.0(7) . .
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
Mn1 O3 2.140(5) 15
Mn1 O2 2.147(5) .
Mn1 O1 2.188(5) 2_665
Mn1 N2 2.240(6) .
Mn1 O1 2.241(7) 15
Mn1 N1 2.302(5) .
O1 N2 1.243(8) .
O1 Mn1 2.188(5) 3_565
O1 Mn1 2.241(7) 14_455
O2 C7 1.243(8) .
O3 C7 1.245(8) .
O3 Mn1 2.140(5) 14_455
O4 H1W 0.8306 .
N1 C1 1.251(11) .
N1 C5 1.408(10) .
N2 C6 1.423(11) .
C1 C2 1.368(15) .
C1 H1 0.9300 .
C2 C3 1.266(17) .
C2 H2 0.9300 .
C3 C4 1.379(14) .
C3 H3 0.9300 .
C4 C5 1.396(12) .
C4 H4 0.9300 .
C5 C6 1.478(12) .
C6 H6 0.9300 .
C7 C8 1.501(9) .
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
O3 Mn1 O2 C7 135.4(7) 15
O1 Mn1 O2 C7 99(2) 2_665
N2 Mn1 O2 C7 -54.6(7) .
O1 Mn1 O2 C7 28.7(6) 15
N1 Mn1 O2 C7 -130.7(6) .
O3 Mn1 N1 C1 25.4(13) 15
O2 Mn1 N1 C1 -65.0(13) .
O1 Mn1 N1 C1 110.7(13) 2_665
N2 Mn1 N1 C1 -156.4(13) .
O1 Mn1 N1 C1 -150.6(13) 15
O3 Mn1 N1 C5 -176.5(5) 15
O2 Mn1 N1 C5 93.2(5) .
O1 Mn1 N1 C5 -91.1(5) 2_665
N2 Mn1 N1 C5 1.7(5) .
O1 Mn1 N1 C5 7.6(9) 15
Mn1 O1 N2 C6 -57.4(11) 3_565
Mn1 O1 N2 C6 154.7(5) 14_455
Mn1 O1 N2 Mn1 113.9(11) 3_565
Mn1 O1 N2 Mn1 -34.0(8) 14_455
O3 Mn1 N2 O1 -166.0(10) 15
O2 Mn1 N2 O1 92.2(8) .
O1 Mn1 N2 O1 -85.3(8) 2_665
O1 Mn1 N2 O1 5.9(7) 15
N1 Mn1 N2 O1 -176.1(8) .
O3 Mn1 N2 C6 4.9(16) 15
O2 Mn1 N2 C6 -96.9(6) .
O1 Mn1 N2 C6 85.6(6) 2_665
O1 Mn1 N2 C6 176.8(6) 15
N1 Mn1 N2 C6 -5.2(5) .
C5 N1 C1 C2 17(2) .
Mn1 N1 C1 C2 175.2(12) .
N1 C1 C2 C3 -5(3) .
C1 C2 C3 C4 -10(2) .
C2 C3 C4 C5 11.8(19) .
C3 C4 C5 N1 0.7(14) .
C3 C4 C5 C6 -177.4(10) .
C1 N1 C5 C4 -13.9(13) .
Mn1 N1 C5 C4 -176.2(7) .
C1 N1 C5 C6 164.2(11) .
Mn1 N1 C5 C6 1.9(8) .
O1 N2 C6 C5 -178.7(7) .
Mn1 N2 C6 C5 8.1(9) .
C4 C5 C6 N2 171.4(8) .
N1 C5 C6 N2 -6.7(11) .
Mn1 O2 C7 O3 8.3(11) .
Mn1 O2 C7 C8 -174.0(5) .
Mn1 O3 C7 O2 -4.3(12) 14_455
Mn1 O3 C7 C8 178.0(5) 14_455
