#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:12:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179235 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/55/4315517.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_4315517
loop_
_publ_author_name
'Hyun Young Kwak'
'Dae Won Ryu'
'Jin Wuk Lee'
'Jung Hee Yoon'
'Hyoung Chan Kim'
'Eui Kwan Koh'
'Jamin Krinsky'
'Chang Seop Hong'
_publ_section_title
;
 Cyanide-Bridged Fe(III)-Mn(III) Bimetallic Systems Assembled from
 thefac-Fe Tricyanide and Mn Schiff bases: Structures, Magnetic
 Properties, and Density Functional Theory Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4632
_journal_page_last               4642
_journal_paper_doi               10.1021/ic100301q
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C30 H30 B Fe Mn N11 O5'
_chemical_formula_weight         746.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.551(3)
_cell_angle_beta                 107.610(2)
_cell_angle_gamma                102.448(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4979(6)
_cell_length_b                   13.0039(7)
_cell_length_c                   13.8787(12)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.157
_cell_measurement_theta_min      7.425
_cell_volume                     1818.9(2)
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30083
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0696
_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)+(0.1067P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                4166
_reflns_number_total             8662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100301q_si_005.cif
_cod_data_source_block           squeezed
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1818.8(2)
_cod_database_code               4315517
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Fe1 Fe 0.81962(6) 0.73463(6) 0.63385(5) 0.0402(2) Uani 1 1 d . . .
Mn1 Mn 0.66968(6) 0.63505(6) 0.19470(6) 0.0402(2) Uani 1 1 d . . .
C1 C 0.7441(4) 0.7027(4) 0.4770(4) 0.0470(12) Uani 1 1 d . . .
C2 C 0.9729(5) 0.7987(4) 0.6340(4) 0.0480(12) Uani 1 1 d . . .
N1 N 0.7018(4) 0.6808(4) 0.3816(4) 0.0586(12) Uani 1 1 d . . .
C3 C 0.8157(5) 0.8936(5) 0.6842(4) 0.0531(14) Uani 1 1 d . . .
N2 N 1.0661(4) 0.8384(4) 0.6378(5) 0.0730(15) Uani 1 1 d . . .
N3 N 0.8142(5) 0.9893(5) 0.7165(5) 0.0837(17) Uani 1 1 d . . .
N8 N 0.8257(4) 0.5711(4) 0.5832(3) 0.0453(10) Uani 1 1 d . . .
N6 N 0.6621(4) 0.6722(4) 0.6347(4) 0.0525(11) Uani 1 1 d . . .
N4 N 0.9015(4) 0.7691(4) 0.7961(3) 0.0523(11) Uani 1 1 d . . .
N7 N 0.6477(4) 0.5987(4) 0.6819(4) 0.0627(13) Uani 1 1 d . . .
N5 N 0.8605(5) 0.6853(4) 0.8252(4) 0.0626(13) Uani 1 1 d . . .
N9 N 0.7908(4) 0.5065(4) 0.6330(4) 0.0566(12) Uani 1 1 d . . .
C10 C 0.8573(4) 0.5016(5) 0.5035(4) 0.0505(13) Uani 1 1 d . . .
H10 H 0.8841 0.5230 0.4560 0.061 Uiso 1 1 calc R . .
C8 C 0.4764(6) 0.6236(7) 0.6248(6) 0.096(3) Uani 1 1 d . . .
H8 H 0.3972 0.6190 0.6093 0.116 Uiso 1 1 calc R . .
C4 C 0.9940(5) 0.8624(5) 0.8926(5) 0.0635(16) Uani 1 1 d . . .
H4 H 1.0397 0.9331 0.8983 0.076 Uiso 1 1 calc R . .
C11 C 0.8436(5) 0.3923(5) 0.5037(5) 0.0640(16) Uani 1 1 d . . .
H11 H 0.8598 0.3285 0.4577 0.077 Uiso 1 1 calc R . .
C6 C 0.9296(7) 0.7269(7) 0.9394(5) 0.085(2) Uani 1 1 d . . .
H6 H 0.9209 0.6852 0.9794 0.102 Uiso 1 1 calc R . .
C5 C 1.0122(7) 0.8376(6) 0.9847(5) 0.081(2) Uani 1 1 d . . .
H5 H 1.0702 0.8883 1.0617 0.098 Uiso 1 1 calc R . .
C7 C 0.5583(5) 0.6874(6) 0.6000(5) 0.0683(18) Uani 1 1 d . . .
H7 H 0.5428 0.7334 0.5646 0.082 Uiso 1 1 calc R . .
C9 C 0.5355(7) 0.5684(7) 0.6770(6) 0.085(2) Uani 1 1 d . . .
H9 H 0.5038 0.5196 0.7036 0.102 Uiso 1 1 calc R . .
C12 C 0.8015(6) 0.3976(5) 0.5850(6) 0.0686(17) Uani 1 1 d . . .
H12 H 0.7832 0.3373 0.6042 0.082 Uiso 1 1 calc R . .
N11 N 0.8308(4) 0.6230(4) 0.2340(4) 0.0591(12) Uani 1 1 d . . .
N10 N 0.7648(4) 0.8053(4) 0.2530(4) 0.0622(13) Uani 1 1 d . . .
O2 O 0.5911(3) 0.4680(3) 0.1371(3) 0.0421(8) Uani 1 1 d . . .
O1 O 0.5236(3) 0.6587(3) 0.1557(3) 0.0435(8) Uani 1 1 d . . .
C30 C 0.5057(5) 0.7600(4) 0.1738(4) 0.0466(12) Uani 1 1 d . . .
C13 C 0.6399(5) 0.3903(4) 0.1470(4) 0.0436(12) Uani 1 1 d . . .
C19 C 0.7653(5) 0.4155(5) 0.1915(4) 0.0500(13) Uani 1 1 d . . .
C14 C 0.5578(5) 0.2719(4) 0.1084(4) 0.0481(13) Uani 1 1 d . . .
C28 C 0.3860(5) 0.7547(5) 0.1427(5) 0.0523(13) Uani 1 1 d . . .
C20 C 0.8527(5) 0.5308(6) 0.2295(5) 0.0594(15) Uani 1 1 d . . .
H20 H 0.9336 0.5393 0.2533 0.071 Uiso 1 1 calc R . .
C24 C 0.5993(5) 0.8739(5) 0.2238(5) 0.0544(14) Uani 1 1 d . . .
C16 C 0.6005(6) 0.1861(5) 0.1165(5) 0.0667(17) Uani 1 1 d . . .
H16 H 0.5463 0.1094 0.0916 0.080 Uiso 1 1 calc R . .
C18 C 0.8073(6) 0.3246(6) 0.1982(5) 0.0677(17) Uani 1 1 d . . .
H18 H 0.8902 0.3410 0.2271 0.081 Uiso 1 1 calc R . .
C25 C 0.5694(7) 0.9762(5) 0.2404(6) 0.078(2) Uani 1 1 d . . .
H25 H 0.6311 1.0508 0.2712 0.093 Uiso 1 1 calc R . .
C23 C 0.7226(6) 0.8893(5) 0.2599(5) 0.0681(17) Uani 1 1 d . . .
H23 H 0.7790 0.9672 0.2918 0.082 Uiso 1 1 calc R . .
C29 C 0.1783(6) 0.6286(7) 0.0691(6) 0.087(2) Uani 1 1 d . . .
H29A H 0.1274 0.5447 0.0343 0.130 Uiso 1 1 calc R . .
H29B H 0.1508 0.6577 0.0164 0.130 Uiso 1 1 calc R . .
H29C H 0.1742 0.6756 0.1407 0.130 Uiso 1 1 calc R . .
C27 C 0.3607(7) 0.8569(6) 0.1625(6) 0.0744(18) Uani 1 1 d . . .
H27 H 0.2808 0.8515 0.1423 0.089 Uiso 1 1 calc R . .
C17 C 0.7270(7) 0.2139(6) 0.1627(6) 0.081(2) Uani 1 1 d . . .
H17 H 0.7555 0.1553 0.1688 0.097 Uiso 1 1 calc R . .
C26 C 0.4550(8) 0.9691(6) 0.2130(7) 0.087(2) Uani 1 1 d . . .
H26 H 0.4381 1.0387 0.2276 0.105 Uiso 1 1 calc R . .
O5 O 0.6607(3) 0.5890(3) 0.0106(3) 0.0491(9) Uani 1 1 d . . .
O4 O 0.4380(3) 0.2567(3) 0.0650(3) 0.0527(9) Uani 1 1 d . . .
O3 O 0.2996(3) 0.6399(3) 0.0924(3) 0.0610(10) Uani 1 1 d . . .
B1 B 0.7528(7) 0.5645(7) 0.7287(6) 0.070(2) Uani 1 1 d . . .
H1 H 0.7314 0.5107 0.7590 0.084 Uiso 1 1 calc R . .
C15 C 0.3486(4) 0.1464(4) 0.0432(4) 0.084(2) Uani 1 1 d . . .
H15A H 0.2683 0.1454 0.0120 0.126 Uiso 1 1 calc R . .
H15B H 0.3651 0.1457 0.1151 0.126 Uiso 1 1 calc R . .
H15C H 0.3540 0.0761 -0.0116 0.126 Uiso 1 1 calc R . .
C21 C 0.9010(4) 0.8394(4) 0.2990(4) 0.138(3) Uiso 1 1 d R . .
H21A H 0.9329 0.8861 0.2671 0.165 Uiso 1 1 calc R . .
H21B H 0.9384 0.8907 0.3832 0.165 Uiso 1 1 calc R . .
C22 C 0.9306(4) 0.7445(4) 0.2724(4) 0.140(4) Uiso 1 1 d R . .
H22A H 1.0010 0.7626 0.3397 0.168 Uiso 1 1 calc R . .
H22B H 0.9549 0.7327 0.2099 0.168 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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
C1 Fe1 C2 87.3(2) . . ?
C1 Fe1 C3 87.4(2) . . ?
C2 Fe1 C3 87.7(2) . . ?
C1 Fe1 N6 92.57(19) . . ?
C2 Fe1 N6 178.8(2) . . ?
C3 Fe1 N6 91.1(2) . . ?
C1 Fe1 N4 178.6(2) . . ?
C2 Fe1 N4 91.3(2) . . ?
C3 Fe1 N4 92.6(2) . . ?
N6 Fe1 N4 88.79(18) . . ?
C1 Fe1 N8 93.06(19) . . ?
C2 Fe1 N8 91.80(19) . . ?
C3 Fe1 N8 179.3(2) . . ?
N6 Fe1 N8 89.37(18) . . ?
N4 Fe1 N8 86.95(17) . . ?
O1 Mn1 O2 93.36(13) . . ?
O1 Mn1 N10 91.77(17) . . ?
O2 Mn1 N10 174.51(18) . . ?
O1 Mn1 N11 174.57(17) . . ?
O2 Mn1 N11 91.42(17) . . ?
N10 Mn1 N11 83.4(2) . . ?
O1 Mn1 N1 95.85(16) . . ?
O2 Mn1 N1 91.78(15) . . ?
N10 Mn1 N1 89.62(19) . . ?
N11 Mn1 N1 86.56(18) . . ?
O1 Mn1 O5 90.93(13) . . ?
O2 Mn1 O5 88.99(13) . . ?
N10 Mn1 O5 88.99(17) . . ?
N11 Mn1 O5 86.57(16) . . ?
N1 Mn1 O5 173.11(14) . . ?
N1 C1 Fe1 177.0(5) . . ?
N2 C2 Fe1 177.8(5) . . ?
C1 N1 Mn1 163.8(4) . . ?
N3 C3 Fe1 178.7(5) . . ?
C10 N8 N9 107.1(4) . . ?
C10 N8 Fe1 133.6(4) . . ?
N9 N8 Fe1 119.3(3) . . ?
C7 N6 N7 107.1(5) . . ?
C7 N6 Fe1 133.8(4) . . ?
N7 N6 Fe1 119.1(3) . . ?
C4 N4 N5 106.5(5) . . ?
C4 N4 Fe1 134.1(4) . . ?
N5 N4 Fe1 119.3(3) . . ?
C9 N7 N6 110.1(6) . . ?
C9 N7 B1 131.0(6) . . ?
N6 N7 B1 118.9(5) . . ?
C6 N5 N4 109.5(5) . . ?
C6 N5 B1 132.2(6) . . ?
N4 N5 B1 118.3(4) . . ?
C12 N9 N8 109.4(4) . . ?
C12 N9 B1 132.0(5) . . ?
N8 N9 B1 118.6(5) . . ?
N8 C10 C11 109.1(5) . . ?
C9 C8 C7 106.6(7) . . ?
N4 C4 C5 109.4(6) . . ?
C12 C11 C10 106.3(5) . . ?
C5 C6 N5 108.4(6) . . ?
C6 C5 C4 106.2(5) . . ?
N6 C7 C8 109.3(7) . . ?
N7 C9 C8 106.9(7) . . ?
N9 C12 C11 108.1(5) . . ?
C20 N11 C22 123.4(5) . . ?
C20 N11 Mn1 126.3(4) . . ?
C22 N11 Mn1 110.4(3) . . ?
C23 N10 C21 118.8(5) . . ?
C23 N10 Mn1 126.3(4) . . ?
C21 N10 Mn1 114.8(3) . . ?
C13 O2 Mn1 128.4(3) . . ?
C30 O1 Mn1 129.4(3) . . ?
O1 C30 C28 118.2(5) . . ?
O1 C30 C24 124.2(5) . . ?
C28 C30 C24 117.6(5) . . ?
O2 C13 C19 125.0(5) . . ?
O2 C13 C14 116.7(5) . . ?
C19 C13 C14 118.4(5) . . ?
C13 C19 C18 120.0(5) . . ?
C13 C19 C20 121.6(5) . . ?
C18 C19 C20 118.4(5) . . ?
C16 C14 O4 125.8(5) . . ?
C16 C14 C13 120.6(5) . . ?
O4 C14 C13 113.6(4) . . ?
C27 C28 O3 124.4(6) . . ?
C27 C28 C30 121.5(6) . . ?
O3 C28 C30 114.1(4) . . ?
N11 C20 C19 126.3(5) . . ?
C25 C24 C23 118.8(6) . . ?
C25 C24 C30 119.2(6) . . ?
C23 C24 C30 122.0(5) . . ?
C14 C16 C17 120.0(6) . . ?
C17 C18 C19 120.1(6) . . ?
C26 C25 C24 121.9(6) . . ?
N10 C23 C24 126.2(5) . . ?
C28 C27 C26 120.0(7) . . ?
C18 C17 C16 120.9(6) . . ?
C25 C26 C27 119.8(6) . . ?
C14 O4 C15 117.2(4) . . ?
C28 O3 C29 117.6(4) . . ?
N9 B1 N7 109.0(5) . . ?
N9 B1 N5 106.9(5) . . ?
N7 B1 N5 106.2(5) . . ?
C22 C21 N10 112.6(3) . . ?
C21 C22 N11 116.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.915(5) . ?
Fe1 C2 1.916(5) . ?
Fe1 C3 1.917(6) . ?
Fe1 N6 1.966(4) . ?
Fe1 N4 1.980(4) . ?
Fe1 N8 1.982(4) . ?
Mn1 O1 1.870(3) . ?
Mn1 O2 1.882(3) . ?
Mn1 N10 1.955(4) . ?
Mn1 N11 1.978(5) . ?
Mn1 N1 2.298(4) . ?
Mn1 O5 2.340(3) . ?
C1 N1 1.150(6) . ?
C2 N2 1.143(6) . ?
C3 N3 1.149(7) . ?
N8 C10 1.348(6) . ?
N8 N9 1.364(6) . ?
N6 C7 1.328(7) . ?
N6 N7 1.368(6) . ?
N4 C4 1.328(6) . ?
N4 N5 1.360(6) . ?
N7 C9 1.345(8) . ?
N7 B1 1.521(9) . ?
N5 C6 1.355(7) . ?
N5 B1 1.546(8) . ?
N9 C12 1.359(7) . ?
N9 B1 1.515(8) . ?
C10 C11 1.396(7) . ?
C8 C9 1.381(10) . ?
C8 C7 1.389(9) . ?
C4 C5 1.404(8) . ?
C11 C12 1.367(8) . ?
C6 C5 1.334(10) . ?
N11 C20 1.268(7) . ?
N11 C22 1.553(6) . ?
N10 C23 1.295(7) . ?
N10 C21 1.514(6) . ?
O2 C13 1.317(5) . ?
O1 C30 1.321(5) . ?
C30 C28 1.403(7) . ?
C30 C24 1.409(7) . ?
C13 C19 1.406(7) . ?
C13 C14 1.428(7) . ?
C19 C18 1.417(7) . ?
C19 C20 1.426(7) . ?
C14 C16 1.365(7) . ?
C14 O4 1.369(6) . ?
C28 C27 1.374(7) . ?
C28 O3 1.377(6) . ?
C24 C25 1.408(8) . ?
C24 C23 1.409(8) . ?
C16 C17 1.414(9) . ?
C18 C17 1.354(9) . ?
C25 C26 1.336(9) . ?
C29 O3 1.412(6) . ?
C27 C26 1.396(9) . ?
O4 C15 1.467(5) . ?
C21 C22 1.3082 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.500 204.5 39.1
