#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:49:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179991 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/85/7028540.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_7028540
loop_
_publ_author_name
'Sutradhar, Manas'
'Martins, Luísa M D R S'
'Guedes da Silva, M Fátima C'
'Alegria, Elisabete C. B. A.'
'Liu, Cai-Ming'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Dinuclear Mn(ii,ii) complexes: magnetic properties and microwave assisted
 oxidation of alcohols.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3966
_journal_page_last               3977
_journal_paper_doi               10.1039/c3dt52774c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C40 H42 Mn2 N8 O8, 2(NO3), 4O'
_chemical_formula_sum            'C40 H42 Mn2 N10 O18'
_chemical_formula_weight         1060.71
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 126.3820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.7167(12)
_cell_length_b                   10.8872(5)
_cell_length_c                   19.6740(10)
_cell_measurement_reflns_used    6492
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.58
_cell_volume                     4779.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26060
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.332
_diffrn_reflns_theta_min         2.572
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4103
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0894P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2809
_reflns_number_total             4103
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt52774c.txt
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7028540
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.905
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C2 C 0.45285(14) 0.7239(3) 0.9505(2) 0.0332(7) Uani 1 1 d . . .
C3 C 0.40805(15) 0.7468(3) 0.9623(2) 0.0378(8) Uani 1 1 d . . .
C4 C 0.38067(16) 0.8588(3) 0.9460(2) 0.0491(9) Uani 1 1 d . . .
H4 H 0.3518 0.8706 0.9554 0.059 Uiso 1 1 calc R U .
C5 C 0.39584(17) 0.9544(3) 0.9156(3) 0.0534(10) Uani 1 1 d . . .
H5 H 0.3771 1.0303 0.9041 0.064 Uiso 1 1 calc R U .
C6 C 0.43821(16) 0.9366(3) 0.9026(2) 0.0484(9) Uani 1 1 d . . .
H6 H 0.4479 1.0007 0.8815 0.058 Uiso 1 1 calc R U .
C7 C 0.46791(14) 0.8225(3) 0.9203(2) 0.0380(8) Uani 1 1 d . . .
C8 C 0.51287(15) 0.8162(3) 0.9055(2) 0.0404(8) Uani 1 1 d . . .
H8 H 0.5181 0.8854 0.8829 0.049 Uiso 1 1 calc R U .
C9 C 0.62660(15) 0.6494(3) 0.9231(2) 0.0390(8) Uani 1 1 d . . .
C10 C 0.66821(15) 0.6664(3) 0.8994(2) 0.0396(8) Uani 1 1 d . . .
C11 C 0.65185(18) 0.7426(3) 0.8314(2) 0.0501(9) Uani 1 1 d . . .
H11 H 0.6148 0.7816 0.8011 0.060 Uiso 1 1 calc R U .
C12 C 0.6893(2) 0.7607(4) 0.8088(3) 0.0610(11) Uani 1 1 d . . .
H12 H 0.6776 0.8096 0.7626 0.073 Uiso 1 1 calc R U .
C13 C 0.7448(2) 0.7052(4) 0.8555(3) 0.0659(12) Uani 1 1 d . . .
H13 H 0.7711 0.7193 0.8416 0.079 Uiso 1 1 calc R U .
C14 C 0.76190(18) 0.6299(4) 0.9217(3) 0.0532(10) Uani 1 1 d . . .
H14 H 0.7994 0.5929 0.9519 0.064 Uiso 1 1 calc R U .
C16 C 0.72384(16) 0.6076(3) 0.9448(2) 0.0416(8) Uani 1 1 d . . .
C20 C 0.44480(19) 0.5147(5) 0.7813(3) 0.0755(14) Uani 1 1 d . . .
H20A H 0.4272 0.4630 0.7325 0.113 Uiso 1 1 calc R U .
H20B H 0.4567 0.5912 0.7711 0.113 Uiso 1 1 calc R U .
H20C H 0.4160 0.5300 0.7926 0.113 Uiso 1 1 calc R U .
C21 C 0.67394(18) 0.5430(4) 1.1694(3) 0.0617(11) Uani 1 1 d . . .
H21 H 0.6824 0.4717 1.1522 0.074 Uiso 1 1 calc R U .
C22 C 0.7150(2) 0.5834(5) 1.2501(3) 0.0823(15) Uani 1 1 d . . .
H22 H 0.7506 0.5407 1.2864 0.099 Uiso 1 1 calc R U .
C23 C 0.7031(2) 0.6885(6) 1.2770(3) 0.0809(15) Uani 1 1 d . . .
H23 H 0.7301 0.7173 1.3319 0.097 Uiso 1 1 calc R U .
C24 C 0.6503(2) 0.7489(5) 1.2210(3) 0.0732(13) Uani 1 1 d . . .
H24 H 0.6409 0.8202 1.2368 0.088 Uiso 1 1 calc R U .
C25 C 0.61179(18) 0.7023(4) 1.1413(3) 0.0581(11) Uani 1 1 d . . .
H25 H 0.5761 0.7439 1.1037 0.070 Uiso 1 1 calc R U .
N1 N 0.62234(13) 0.6008(3) 1.11421(18) 0.0455(7) Uani 1 1 d . . .
N2 N 0.74244(15) 0.5267(3) 1.0109(2) 0.0575(9) Uani 1 1 d D . .
N10 N 0.5972(2) 1.0462(4) 0.8349(3) 0.0744(11) Uani 1 1 d . . .
N11 N 0.54624(12) 0.7230(3) 0.92105(17) 0.0387(7) Uani 1 1 d . . .
N12 N 0.58656(12) 0.7389(3) 0.90153(19) 0.0436(7) Uani 1 1 d . . .
H12A H 0.5859 0.8043 0.8764 0.052 Uiso 1 1 calc R U .
O1 O 0.47819(9) 0.61408(18) 0.97046(14) 0.0386(6) Uani 1 1 d . . .
O2 O 0.62801(11) 0.5574(2) 0.96156(17) 0.0502(7) Uani 1 1 d . . .
O1W O 0.81442(16) 0.2145(3) 1.0163(3) 0.0898(10) Uani 1 1 d . . .
O3 O 0.39533(11) 0.6475(2) 0.99248(17) 0.0526(7) Uani 1 1 d D . .
H3 H 0.3661 0.6530 1.0016 0.079 Uiso 1 1 calc DR U .
O11 O 0.5604(3) 0.9942(6) 0.7696(3) 0.181(3) Uani 1 1 d . . .
O12 O 0.6081(3) 1.1544(4) 0.8340(3) 0.153(2) Uani 1 1 d . . .
O13 O 0.62068(16) 0.9907(3) 0.8996(2) 0.0882(10) Uani 1 1 d . . .
O20 O 0.49533(12) 0.4558(2) 0.85135(16) 0.0587(7) Uani 1 1 d . . .
H20 H 0.5052 0.3789 0.8424 0.088 Uiso 1 1 calc R U .
Mn1 Mn 0.55278(2) 0.53070(4) 0.98025(3) 0.0353(2) Uani 1 1 d . . .
O2W O 0.5000 0.2871(6) 0.7500 0.168(3) Uani 1 2 d S T P
O3W O 0.5011(5) 0.2021(8) 0.6549(6) 0.146(4) Uani 0.5 1 d . . P
H2A H 0.7807(13) 0.502(8) 1.043(5) 0.219 Uiso 1 1 d D U .
H2B H 0.722(3) 0.495(8) 1.029(5) 0.219 Uiso 1 1 d D U .
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'
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'
H H 0.0000 0.0000 '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 C2 C7 125.3(3) . .
O1 C2 C3 118.3(3) . .
C7 C2 C3 116.4(3) . .
C4 C3 O3 123.4(3) . .
C4 C3 C2 122.5(3) . .
O3 C3 C2 114.0(3) . .
C3 C4 C5 120.1(3) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 119.6(3) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C7 121.4(3) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C2 C7 C6 120.0(3) . .
C2 C7 C8 124.0(3) . .
C6 C7 C8 116.1(3) . .
N11 C8 C7 125.4(3) . .
N11 C8 H8 117.3 . .
C7 C8 H8 117.3 . .
O2 C9 N12 119.9(3) . .
O2 C9 C10 122.7(3) . .
N12 C9 C10 117.3(3) . .
C16 C10 C11 119.4(3) . .
C16 C10 C9 120.6(3) . .
C11 C10 C9 120.0(3) . .
C12 C11 C10 121.2(4) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 118.9(4) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C14 C13 C12 121.2(4) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C16 121.0(4) . .
C13 C14 H14 119.5 . .
C16 C14 H14 119.5 . .
N2 C16 C14 118.8(3) . .
N2 C16 C10 122.9(3) . .
C14 C16 C10 118.3(3) . .
O20 C20 H20A 109.5 . .
O20 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O20 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N1 C21 C22 123.1(4) . .
N1 C21 H21 118.4 . .
C22 C21 H21 118.4 . .
C21 C22 C23 119.3(4) . .
C21 C22 H22 120.4 . .
C23 C22 H22 120.4 . .
C24 C23 C22 118.3(4) . .
C24 C23 H23 120.9 . .
C22 C23 H23 120.9 . .
C25 C24 C23 118.7(5) . .
C25 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
N1 C25 C24 124.0(4) . .
N1 C25 H25 118.0 . .
C24 C25 H25 118.0 . .
C25 N1 C21 116.7(4) . .
C25 N1 Mn1 120.2(3) . .
C21 N1 Mn1 123.1(3) . .
C16 N2 H2A 118(6) . .
C16 N2 H2B 130(6) . .
H2A N2 H2B 111(7) . .
O13 N10 O11 118.6(5) . .
O13 N10 O12 121.5(5) . .
O11 N10 O12 119.9(5) . .
C8 N11 N12 114.9(3) . .
C8 N11 Mn1 131.0(2) . .
N12 N11 Mn1 114.15(19) . .
C9 N12 N11 118.1(3) . .
C9 N12 H12A 120.9 . .
N11 N12 H12A 120.9 . .
C2 O1 Mn1 135.9(2) . .
C2 O1 Mn1 119.05(19) . 5_667
Mn1 O1 Mn1 104.76(8) . 5_667
C9 O2 Mn1 119.2(2) . .
C3 O3 Mn1 118.82(19) . 5_667
C3 O3 H3 120.6 . .
Mn1 O3 H3 120.6 5_667 .
C20 O20 Mn1 125.4(3) . .
C20 O20 H20 117.3 . .
Mn1 O20 H20 117.3 . .
O1 Mn1 O20 93.03(10) . .
O1 Mn1 O1 75.24(8) . 5_667
O20 Mn1 O1 92.09(9) . 5_667
O1 Mn1 O3 144.59(8) . 5_667
O20 Mn1 O3 83.12(10) . 5_667
O1 Mn1 O3 69.77(8) 5_667 5_667
O1 Mn1 N1 94.06(10) . .
O20 Mn1 N1 172.83(11) . .
O1 Mn1 N1 90.76(9) 5_667 .
O3 Mn1 N1 91.71(10) 5_667 .
O1 Mn1 O2 145.97(8) . .
O20 Mn1 O2 88.18(10) . .
O1 Mn1 O2 138.74(8) 5_667 .
O3 Mn1 O2 69.31(8) 5_667 .
N1 Mn1 O2 85.35(10) . .
O1 Mn1 N11 78.05(8) . .
O20 Mn1 N11 88.20(10) . .
O1 Mn1 N11 153.27(9) 5_667 .
O3 Mn1 N11 136.62(9) 5_667 .
N1 Mn1 N11 92.21(10) . .
O2 Mn1 N11 67.99(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 O1 1.322(4) .
C2 C7 1.406(4) .
C2 C3 1.413(5) .
C3 C4 1.370(5) .
C3 O3 1.376(4) .
C4 C5 1.385(5) .
C4 H4 0.9300 .
C5 C6 1.356(5) .
C5 H5 0.9300 .
C6 C7 1.414(5) .
C6 H6 0.9300 .
C7 C8 1.439(5) .
C8 N11 1.282(4) .
C8 H8 0.9300 .
C9 O2 1.242(4) .
C9 N12 1.343(4) .
C9 C10 1.489(5) .
C10 C16 1.397(5) .
C10 C11 1.401(5) .
C11 C12 1.365(5) .
C11 H11 0.9300 .
C12 C13 1.378(6) .
C12 H12 0.9300 .
C13 C14 1.365(6) .
C13 H13 0.9300 .
C14 C16 1.394(5) .
C14 H14 0.9300 .
C16 N2 1.392(5) .
C20 O20 1.408(5) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 N1 1.334(5) .
C21 C22 1.365(6) .
C21 H21 0.9300 .
C22 C23 1.382(7) .
C22 H22 0.9300 .
C23 C24 1.368(7) .
C23 H23 0.9300 .
C24 C25 1.368(6) .
C24 H24 0.9300 .
C25 N1 1.332(5) .
C25 H25 0.9300 .
N1 Mn1 2.284(3) .
N2 H2A 0.897(15) .
N2 H2B 0.893(15) .
N10 O13 1.195(5) .
N10 O11 1.207(6) .
N10 O12 1.218(5) .
N11 N12 1.391(4) .
N11 Mn1 2.350(3) .
N12 H12A 0.8600 .
O1 Mn1 2.160(2) .
O1 Mn1 2.269(2) 5_667
O2 Mn1 2.340(2) .
O3 Mn1 2.282(2) 5_667
O3 H3 0.9300 .
O20 Mn1 2.200(3) .
O20 H20 0.9300 .
Mn1 O1 2.269(2) 5_667
Mn1 O3 2.282(2) 5_667
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_A
N12 H12A O13 0.86 2.18 2.907(4) 142.6 .
O3 H3 O1W 0.93 1.75 2.651(4) 161.2 3_455
O20 H20 O3W 0.93 1.94 2.769(9) 148.0 2_656
O20 H20 O2W 0.93 2.00 2.770(5) 138.6 .
N2 H2A O13 0.897(15) 2.26(4) 3.099(5) 157(8) 7_667
N2 H2A N10 0.897(15) 2.80(2) 3.686(5) 169(8) 7_667
N2 H2B O2 0.893(15) 2.22(8) 2.732(4) 116(6) .
C4 H4 O1W 0.93 2.62 3.281(5) 128.4 3_455
C14 H14 O13 0.93 2.57 3.331(6) 139.8 7_667
C20 H20A O2W 0.96 2.65 3.158(8) 113.4 .
C24 H24 O12 0.93 2.57 3.241(6) 129.2 6_576
N12 H12A O13 0.86 2.18 2.907(4) 142.6 .
O3 H3 O1W 0.93 1.75 2.651(4) 161.2 3_455
O20 H20 O2W 0.93 2.00 2.770(5) 138.6 .
O20 H20 O3W 0.93 1.94 2.769(9) 148.0 2_656
N2 H2A O13 0.897(15) 2.26(4) 3.099(5) 157(8) 7_667
N2 H2B O2 0.893(15) 2.22(8) 2.732(4) 116(6) .
