#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180097 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/43/7054374.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_7054374
loop_
_publ_author_name
'Najafpour, Mohammad Mahdi'
'Amini, Mojtaba'
'Hołyńska, Małgorzata'
'Zare, Maryam'
'Amini, Emad'
_publ_section_title
;
 A hexanuclear manganese(ii) complex: synthesis, characterization and
 catalytic activity toward organic sulfide oxidation
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              5069
_journal_paper_doi               10.1039/C4NJ01159G
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C144H108N12O36, 18.12(H2O)'
_chemical_formula_sum            'C144 H126.12 Mn6 N12 O54.12'
_chemical_formula_weight         3220.25
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_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                   19.708(3)
_cell_length_b                   19.708(3)
_cell_length_c                   30.193(4)
_cell_measurement_reflns_used    23286
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      1.37
_cell_volume                     10156(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       ω
_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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            62327
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe, X-area ver. 1.54'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             4971
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.30
_refine_diff_density_rms         0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0293
_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)+(0.0050P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                2647
_reflns_number_total             3977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01159g2.cif
_cod_data_source_block           Comp1
_cod_depositor_comments          'Adding full bibliography for 7054374.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7054374
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O2W O 0.1462(2) 0.04666(15) 0.16155(7) 0.0447(12) Uani 0.717(6) 1 d P A 1
H1W2 H 0.1477 0.0116 0.1477 0.067 Uiso 0.717(6) 1 d PR A 1
H2W2 H 0.1528 0.0883 0.1516 0.067 Uiso 0.717(6) 1 d PR A 1
O22W O 0.2050(5) 0.0722(4) 0.15773(19) 0.038(2) Uiso 0.283(6) 1 d P A 2
O3W O -0.0105(3) 0.0451(3) 0.05983(14) 0.0466(19) Uiso 0.378(5) 1 d P . 3
O33W O 0.0491(5) 0.0931(5) 0.0275(3) 0.049(4) Uiso 0.193(6) 1 d P B 4
O23W O 0.0921(5) 0.0663(5) 0.0293(3) 0.033(4) Uiso 0.169(5) 1 d P C 5
O4W O -0.1391(4) 0.1692(4) 0.1886(2) 0.070(3) Uiso 0.279(5) 1 d P . 6
O11W O 0.6667 0.3333 0.12297(9) 0.0476(8) Uani 1 3 d S . .
H31W H 0.6961 0.3715 0.1380 0.071 Uiso 0.67 1 d PR . .
Mn1 Mn -0.004544(19) 0.264655(19) -0.004035(11) 0.02253(8) Uani 1 1 d . . .
O12 O -0.02041(8) 0.17362(9) 0.04359(5) 0.0418(5) Uani 1 1 d . . .
H11W H 0.0041 0.1926 0.0666 0.063 Uiso 1 1 d R . .
H21W H -0.0208 0.1371 0.0302 0.063 Uiso 1 1 d R . .
O22 O 0.06604(9) 0.24884(9) -0.05276(5) 0.0344(4) Uani 1 1 d . . .
H12W H 0.1041 0.2490 -0.0415 0.052 Uiso 1 1 d R . .
H22W H 0.0381 0.2189 -0.0723 0.052 Uiso 1 1 d R . .
O11 O 0.09751(8) 0.34037(8) 0.03536(5) 0.0253(4) Uani 1 1 d . . .
O21 O 0.16548(8) 0.27745(8) 0.03176(4) 0.0225(3) Uani 1 1 d . . .
O31 O 0.07476(8) 0.22738(8) 0.11577(5) 0.0322(4) Uani 1 1 d . . .
O41 O 0.12869(9) 0.15147(9) 0.10684(5) 0.0376(4) Uani 1 1 d . . .
C11 C 0.15257(12) 0.32957(12) 0.04753(7) 0.0201(5) Uani 1 1 d . . .
C21 C 0.20988(12) 0.38622(12) 0.08108(7) 0.0216(5) Uani 1 1 d . . .
C31 C 0.24017(12) 0.46436(12) 0.07218(7) 0.0247(5) Uani 1 1 d . . .
H31A H 0.2191 0.4792 0.0482 0.030 Uiso 1 1 calc R . .
C41 C 0.30158(12) 0.52340(13) 0.09736(7) 0.0282(6) Uani 1 1 d . . .
H41A H 0.3205 0.5771 0.0909 0.034 Uiso 1 1 calc R . .
C51 C 0.33339(13) 0.50252(13) 0.13101(7) 0.0277(6) Uani 1 1 d . . .
H51A H 0.3757 0.5421 0.1475 0.033 Uiso 1 1 calc R . .
C61 C 0.30436(12) 0.42262(13) 0.14184(7) 0.0239(5) Uani 1 1 d . . .
C71 C 0.34065(13) 0.40157(15) 0.17543(7) 0.0301(5) Uani 1 1 d . . .
H71A H 0.3832 0.4416 0.1916 0.036 Uiso 1 1 calc R . .
C81 C 0.31605(13) 0.32576(15) 0.18497(7) 0.0335(6) Uani 1 1 d . . .
H81A H 0.3431 0.3126 0.2063 0.040 Uiso 1 1 calc R . .
C91 C 0.24964(13) 0.26629(14) 0.16293(7) 0.0304(6) Uani 1 1 d . . .
H91A H 0.2318 0.2131 0.1702 0.036 Uiso 1 1 calc R . .
C101 C 0.21006(12) 0.28308(12) 0.13125(6) 0.0237(5) Uani 1 1 d . . .
C111 C 0.13213(14) 0.21621(14) 0.11608(7) 0.0276(5) Uani 1 1 d . . .
C121 C 0.23957(12) 0.36262(12) 0.11775(6) 0.0221(5) Uani 1 1 d . . .
N1 N -0.09122(10) 0.29738(10) 0.02604(5) 0.0235(4) Uani 1 1 d . . .
N2 N 0.00594(10) 0.36619(10) -0.04434(6) 0.0223(4) Uani 1 1 d . . .
C12 C -0.14211(12) 0.26034(13) 0.05846(7) 0.0253(5) Uani 1 1 d . . .
H12A H -0.1409 0.2180 0.0728 0.030 Uiso 1 1 calc R . .
C22 C -0.19757(13) 0.28037(13) 0.07268(7) 0.0299(6) Uani 1 1 d . . .
H22A H -0.2333 0.2519 0.0958 0.036 Uiso 1 1 calc R . .
C32 C -0.19913(13) 0.34201(13) 0.05247(7) 0.0285(6) Uani 1 1 d . . .
H32A H -0.2354 0.3575 0.0619 0.034 Uiso 1 1 calc R . .
C42 C -0.14713(12) 0.38187(13) 0.01788(7) 0.0252(5) Uani 1 1 d . . .
C52 C -0.14368(13) 0.44801(12) -0.00451(7) 0.0285(6) Uani 1 1 d . . .
H52A H -0.1781 0.4661 0.0044 0.034 Uiso 1 1 calc R . .
C62 C -0.09282(13) 0.48490(13) -0.03787(7) 0.0285(6) Uani 1 1 d . . .
H62A H -0.0912 0.5291 -0.0515 0.034 Uiso 1 1 calc R . .
C72 C -0.04113(13) 0.45820(12) -0.05300(7) 0.0244(5) Uani 1 1 d . . .
C82 C 0.01123(13) 0.49295(13) -0.08848(7) 0.0274(6) Uani 1 1 d . . .
H82A H 0.0133 0.5360 -0.1039 0.033 Uiso 1 1 calc R . .
C92 C 0.05917(13) 0.46455(13) -0.10077(7) 0.0284(6) Uani 1 1 d . . .
H92A H 0.0951 0.4879 -0.1245 0.034 Uiso 1 1 calc R . .
C102 C 0.05450(12) 0.40079(13) -0.07789(6) 0.0241(5) Uani 1 1 d . . .
H10A H 0.0878 0.3813 -0.0868 0.029 Uiso 1 1 calc R . .
C112 C -0.04127(12) 0.39453(12) -0.03145(7) 0.0222(5) Uani 1 1 d . . .
C122 C -0.09422(12) 0.35671(12) 0.00507(7) 0.0220(5) Uani 1 1 d . . .
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'
Mn Mn 0.3368 0.7283 '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
H1W2 O2W H2W2 126.8 . .
H1W2 O22W H2W2 74.2 . .
O3W O3W O3W 60.0 3 2
O22 Mn1 O11 91.74(6) . .
O22 Mn1 O12 99.65(6) . .
O11 Mn1 O12 84.67(6) . .
O22 Mn1 O21 90.90(6) . 12
O11 Mn1 O21 165.64(5) . 12
O12 Mn1 O21 80.97(6) . 12
O22 Mn1 N2 88.89(6) . .
O11 Mn1 N2 92.49(6) . .
O12 Mn1 N2 171.07(7) . .
O21 Mn1 N2 101.67(6) 12 .
O22 Mn1 N1 159.68(6) . .
O11 Mn1 N1 98.89(6) . .
O12 Mn1 N1 98.55(7) . .
O21 Mn1 N1 83.09(5) 12 .
N2 Mn1 N1 73.48(6) . .
Mn1 O12 H11W 111.7 . .
Mn1 O12 H21W 109.3 . .
H11W O12 H21W 124.1 . .
Mn1 O22 H12W 111.7 . .
Mn1 O22 H22W 110.3 . .
H12W O22 H22W 125.6 . .
C11 O11 Mn1 128.71(13) . .
C11 O21 Mn1 138.28(13) . 11
O11 C11 O21 124.46(19) . .
O11 C11 C21 117.31(18) . .
O21 C11 C21 118.10(18) . .
C31 C21 C121 119.8(2) . .
C31 C21 C11 116.28(19) . .
C121 C21 C11 123.56(19) . .
C21 C31 C41 122.2(2) . .
C21 C31 H31A 118.9 . .
C41 C31 H31A 118.9 . .
C51 C41 C31 119.2(2) . .
C51 C41 H41A 120.4 . .
C31 C41 H41A 120.4 . .
C41 C51 C61 121.1(2) . .
C41 C51 H51A 119.5 . .
C61 C51 H51A 119.5 . .
C71 C61 C51 120.5(2) . .
C71 C61 C121 119.6(2) . .
C51 C61 C121 119.9(2) . .
C81 C71 C61 121.4(2) . .
C81 C71 H71A 119.3 . .
C61 C71 H71A 119.3 . .
C71 C81 C91 119.2(2) . .
C71 C81 H81A 120.4 . .
C91 C81 H81A 120.4 . .
C101 C91 C81 122.0(2) . .
C101 C91 H91A 119.0 . .
C81 C91 H91A 119.0 . .
C91 C101 C121 119.5(2) . .
C91 C101 C111 116.9(2) . .
C121 C101 C111 123.24(19) . .
O31 C111 O41 124.9(2) . .
O31 C111 C101 117.5(2) . .
O41 C111 C101 117.5(2) . .
C61 C121 C101 117.78(19) . .
C61 C121 C21 117.68(19) . .
C101 C121 C21 124.52(19) . .
C12 N1 C122 118.11(19) . .
C12 N1 Mn1 126.95(15) . .
C122 N1 Mn1 114.65(14) . .
C102 N2 C112 118.30(19) . .
C102 N2 Mn1 126.15(15) . .
C112 N2 Mn1 115.52(14) . .
N1 C12 C22 123.5(2) . .
N1 C12 H12A 118.3 . .
C22 C12 H12A 118.3 . .
C32 C22 C12 118.6(2) . .
C32 C22 H22A 120.7 . .
C12 C22 H22A 120.7 . .
C22 C32 C42 119.7(2) . .
C22 C32 H32A 120.2 . .
C42 C32 H32A 120.2 . .
C32 C42 C122 118.0(2) . .
C32 C42 C52 123.3(2) . .
C122 C42 C52 118.7(2) . .
C62 C52 C42 121.6(2) . .
C62 C52 H52A 119.2 . .
C42 C52 H52A 119.2 . .
C52 C62 C72 120.8(2) . .
C52 C62 H62A 119.6 . .
C72 C62 H62A 119.6 . .
C82 C72 C112 117.3(2) . .
C82 C72 C62 123.2(2) . .
C112 C72 C62 119.5(2) . .
C92 C82 C72 119.8(2) . .
C92 C82 H82A 120.1 . .
C72 C82 H82A 120.1 . .
C82 C92 C102 119.1(2) . .
C82 C92 H92A 120.5 . .
C102 C92 H92A 120.5 . .
N2 C102 C92 123.2(2) . .
N2 C102 H10A 118.4 . .
C92 C102 H10A 118.4 . .
N2 C112 C72 122.4(2) . .
N2 C112 C122 118.23(19) . .
C72 C112 C122 119.4(2) . .
N1 C122 C42 122.14(19) . .
N1 C122 C112 118.0(2) . .
C42 C122 C112 119.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2W H1W2 0.8209 .
O2W H2W2 0.8207 .
O22W H1W2 1.2018 .
O22W H2W2 1.2320 .
O3W O3W 1.747(7) 3
O3W O3W 1.747(7) 2
O4W O4W 1.684(13) 13_455
O11W H31W 0.8203 .
Mn1 O22 2.1518(15) .
Mn1 O11 2.1646(15) .
Mn1 O12 2.1962(15) .
Mn1 O21 2.2057(14) 12
Mn1 N2 2.2616(18) .
Mn1 N1 2.2934(18) .
O12 H11W 0.8217 .
O12 H21W 0.8216 .
O22 H12W 0.8210 .
O22 H22W 0.8215 .
O11 C11 1.260(2) .
O21 C11 1.268(2) .
O21 Mn1 2.2058(14) 11
O31 C111 1.255(3) .
O41 C111 1.274(3) .
C11 C21 1.512(3) .
C21 C31 1.371(3) .
C21 C121 1.434(3) .
C31 C41 1.410(3) .
C31 H31A 0.9500 .
C41 C51 1.361(3) .
C41 H41A 0.9500 .
C51 C61 1.419(3) .
C51 H51A 0.9500 .
C61 C71 1.417(3) .
C61 C121 1.431(3) .
C71 C81 1.351(3) .
C71 H71A 0.9500 .
C81 C91 1.413(3) .
C81 H81A 0.9500 .
C91 C101 1.375(3) .
C91 H91A 0.9500 .
C101 C121 1.432(3) .
C101 C111 1.510(3) .
N1 C12 1.328(3) .
N1 C122 1.357(2) .
N2 C102 1.324(2) .
N2 C112 1.360(3) .
C12 C22 1.402(3) .
C12 H12A 0.9500 .
C22 C32 1.373(3) .
C22 H22A 0.9500 .
C32 C42 1.397(3) .
C32 H32A 0.9500 .
C42 C122 1.414(3) .
C42 C52 1.440(3) .
C52 C62 1.349(3) .
C52 H52A 0.9500 .
C62 C72 1.435(3) .
C62 H62A 0.9500 .
C72 C82 1.405(3) .
C72 C112 1.412(3) .
C82 C92 1.368(3) .
C82 H82A 0.9500 .
C92 C102 1.396(3) .
C92 H92A 0.9500 .
C102 H10A 0.9500 .
C112 C122 1.443(3) .
