#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:55:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179496 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/93/4339347.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_4339347
loop_
_publ_author_name
'Kim, Jae Il'
'Yoo, Houng Sik'
'Koh, Eui Kwan'
'Hong, Chang Seop'
_publ_section_title
;
 Field-induced metamagnetic transition in the Fe(III)-Mn(III) bimetallic
 chain built by a new cyanide-bearing Fe(III) precursor.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10461
_journal_page_last               10463
_journal_paper_doi               10.1021/ic702001q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C89 H84 Fe2 N14 O8 P2'
_chemical_formula_weight         1651.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 122.201(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.6511(10)
_cell_length_b                   9.2841(3)
_cell_length_c                   27.9437(9)
_cell_measurement_reflns_used    4432
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      21.785
_cell_measurement_theta_min      2.183
_cell_volume                     8265.4(5)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_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      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1289
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            67045
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_correction_T_min  0.8986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mconstr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         10274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0656
_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)+(0.0831P)²+5.3853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                5844
_reflns_number_total             10274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702001q-file001.cif
_cod_data_source_block           c2-c
_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/retrospective/ACS/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_original_cell_volume        8265.4(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339347
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.120388(15) 0.47857(5) 0.211285(19) 0.02687(14) Uani 1 1 d .
C2 C 0.07658(11) 0.3882(4) 0.21914(14) 0.0303(8) Uani 1 1 d .
N2 N 0.05138(10) 0.3294(3) 0.22277(13) 0.0382(7) Uani 1 1 d .
C1 C 0.15589(11) 0.4594(4) 0.29283(15) 0.0325(8) Uani 1 1 d .
N1 N 0.17630(11) 0.4555(4) 0.34125(13) 0.0459(8) Uani 1 1 d .
C3 C 0.17131(12) 0.5477(4) 0.21621(14) 0.0314(8) Uani 1 1 d .
N3 N 0.20150(11) 0.5840(3) 0.21920(14) 0.0410(8) Uani 1 1 d .
N7 N 0.13000(9) 0.2918(3) 0.18825(12) 0.0296(6) Uani 1 1 d .
C18 C 0.15646(11) 0.1883(4) 0.21900(15) 0.0326(8) Uani 1 1 d .
H18 H 0.1740 0.2005 0.2588 0.039 Uiso 1 1 calc R
C16 C 0.15924(12) 0.0604(4) 0.19431(15) 0.0346(8) Uani 1 1 d .
C17 C 0.18981(13) -0.0533(4) 0.22909(17) 0.0473(10) Uani 1 1 d .
H17A H 0.1787 -0.1475 0.2117 0.071 Uiso 1 1 calc R
H17B H 0.1946 -0.0519 0.2672 0.071 Uiso 1 1 calc R
H17C H 0.2164 -0.0357 0.2314 0.071 Uiso 1 1 calc R
N6 N 0.13443(10) 0.0380(3) 0.13855(13) 0.0386(7) Uani 1 1 d .
C15 C 0.10796(12) 0.1437(4) 0.10790(15) 0.0373(9) Uani 1 1 d .
H15 H 0.0902 0.1310 0.0682 0.045 Uiso 1 1 calc R
C14 C 0.10523(11) 0.2703(4) 0.13133(14) 0.0307(8) Uani 1 1 d .
C13 C 0.07825(12) 0.3938(4) 0.09786(15) 0.0377(9) Uani 1 1 d .
O1 O 0.05561(9) 0.3897(3) 0.04575(11) 0.0565(8) Uani 1 1 d .
N5 N 0.08347(9) 0.5045(3) 0.13246(12) 0.0307(6) Uani 1 1 d .
C11 C 0.06282(11) 0.6367(4) 0.11518(15) 0.0326(8) Uani 1 1 d .
C10 C 0.03337(12) 0.6822(4) 0.06146(15) 0.0398(9) Uani 1 1 d .
H10 H 0.0245 0.6196 0.0302 0.048 Uiso 1 1 calc R
C9 C 0.01621(13) 0.8234(4) 0.05275(19) 0.0472(10) Uani 1 1 d .
H9 H -0.0039 0.8544 0.0154 0.057 Uiso 1 1 calc R
C8 C 0.02813(13) 0.9144(5) 0.09674(19) 0.0468(10) Uani 1 1 d .
H8 H 0.0167 1.0089 0.0897 0.056 Uiso 1 1 calc R
C7 C 0.05729(12) 0.8707(4) 0.15309(17) 0.0386(9) Uani 1 1 d .
C6 C 0.07030(13) 0.9556(4) 0.2010(2) 0.0482(10) Uani 1 1 d .
H6 H 0.0596 1.0504 0.1971 0.058 Uiso 1 1 calc R
C5 C 0.09850(13) 0.9017(4) 0.25333(19) 0.0473(10) Uani 1 1 d .
H5 H 0.1074 0.9585 0.2861 0.057 Uiso 1 1 calc R
C4 C 0.11424(13) 0.7617(4) 0.25832(17) 0.0405(9) Uani 1 1 d .
H4 H 0.1341 0.7261 0.2950 0.049 Uiso 1 1 calc R
N4 N 0.10257(9) 0.6769(3) 0.21408(12) 0.0315(7) Uani 1 1 d .
C12 C 0.07425(11) 0.7309(4) 0.16123(15) 0.0325(8) Uani 1 1 d .
P1 P 0.13214(3) 0.86557(10) 0.46048(4) 0.0317(2) Uani 1 1 d .
C19 C 0.09751(11) 0.7275(4) 0.41527(14) 0.0326(8) Uani 1 1 d .
C20 C 0.06039(12) 0.6992(4) 0.41302(16) 0.0390(9) Uani 1 1 d .
H20 H 0.0535 0.7531 0.4359 0.047 Uiso 1 1 calc R
C21 C 0.03356(13) 0.5930(4) 0.37773(18) 0.0449(10) Uani 1 1 d .
H21 H 0.0080 0.5751 0.3759 0.054 Uiso 1 1 calc R
C22 C 0.04375(13) 0.5126(4) 0.34501(17) 0.0443(10) Uani 1 1 d .
H22 H 0.0250 0.4405 0.3203 0.053 Uiso 1 1 calc R
C23 C 0.08098(13) 0.5368(4) 0.34821(16) 0.0458(10) Uani 1 1 d .
H23 H 0.0883 0.4795 0.3265 0.055 Uiso 1 1 calc R
C24 C 0.10781(13) 0.6440(4) 0.38280(15) 0.0404(9) Uani 1 1 d .
H24 H 0.1333 0.6611 0.3845 0.048 Uiso 1 1 calc R
C25 C 0.16460(12) 0.9244(4) 0.43512(15) 0.0373(9) Uani 1 1 d .
C26 C 0.19647(13) 0.8356(5) 0.44201(17) 0.0460(10) Uani 1 1 d .
H26 H 0.2029 0.7489 0.4632 0.055 Uiso 1 1 calc R
C27 C 0.21897(15) 0.8741(6) 0.41778(19) 0.0605(13) Uani 1 1 d .
H27 H 0.2402 0.8116 0.4213 0.073 Uiso 1 1 calc R
C28 C 0.21111(16) 1.0007(6) 0.38884(19) 0.0629(14) Uani 1 1 d .
H28 H 0.2269 1.0258 0.3726 0.075 Uiso 1 1 calc R
C29 C 0.18037(17) 1.0915(5) 0.38331(18) 0.0590(13) Uani 1 1 d .
H29 H 0.1755 1.1806 0.3641 0.071 Uiso 1 1 calc R
C30 C 0.15628(14) 1.0540(4) 0.40562(17) 0.0463(10) Uani 1 1 d .
H30 H 0.1345 1.1157 0.4009 0.056 Uiso 1 1 calc R
C31 C 0.10186(12) 1.0144(4) 0.46073(15) 0.0348(8) Uani 1 1 d .
C32 C 0.06752(13) 1.0620(4) 0.41013(16) 0.0418(9) Uani 1 1 d .
H32 H 0.0585 1.0103 0.3762 0.050 Uiso 1 1 calc R
C33 C 0.04637(14) 1.1844(5) 0.40901(17) 0.0489(11) Uani 1 1 d .
H33 H 0.0229 1.2170 0.3742 0.059 Uiso 1 1 calc R
C34 C 0.05897(15) 1.2601(5) 0.45815(19) 0.0539(11) Uani 1 1 d .
H34 H 0.0446 1.3453 0.4571 0.065 Uiso 1 1 calc R
C35 C 0.09281(15) 1.2105(5) 0.50902(18) 0.0522(11) Uani 1 1 d .
H35 H 0.1012 1.2609 0.5430 0.063 Uiso 1 1 calc R
C36 C 0.11429(13) 1.0885(4) 0.51056(16) 0.0401(9) Uani 1 1 d .
H36 H 0.1375 1.0551 0.5455 0.048 Uiso 1 1 calc R
C37 C 0.16514(12) 0.7977(4) 0.53125(14) 0.0350(8) Uani 1 1 d .
C38 C 0.20056(13) 0.8773(5) 0.57046(16) 0.0458(10) Uani 1 1 d .
H38 H 0.2086 0.9607 0.5588 0.055 Uiso 1 1 calc R
C39 C 0.22363(14) 0.8332(5) 0.62626(17) 0.0530(11) Uani 1 1 d .
H39 H 0.2475 0.8870 0.6531 0.064 Uiso 1 1 calc R
C40 C 0.21228(15) 0.7120(6) 0.64323(17) 0.0545(12) Uani 1 1 d .
H40 H 0.2280 0.6832 0.6818 0.065 Uiso 1 1 calc R
C41 C 0.17818(15) 0.6329(5) 0.60443(18) 0.0532(12) Uani 1 1 d .
H41 H 0.1709 0.5479 0.6162 0.064 Uiso 1 1 calc R
C42 C 0.15426(13) 0.6753(4) 0.54846(16) 0.0404(9) Uani 1 1 d .
H42 H 0.1305 0.6204 0.5220 0.048 Uiso 1 1 calc R
O2 O 0.0000 0.1678(5) 0.2500 0.112(3) Uani 1 2 d S
O3 O 0.24911(9) 0.6805(3) 0.17476(12) 0.0537(8) Uani 1 1 d .
C43 C 0.22284(18) 0.7684(6) 0.1291(2) 0.0759(16) Uani 1 1 d .
C44 C 0.0234(2) 0.9167(8) 0.2884(3) 0.0310(15) Uiso 0.50 1 d P
O4 O 0.0000 0.8042(9) 0.2500 0.134(3) Uiso 1 2 d S
O5 O 0.21858(19) 0.5174(5) 0.95883(16) 0.136(2) Uani 1 1 d .
C45 C 0.1988(2) 0.6058(7) 0.9803(2) 0.094(2) 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'
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'
P P 0.1023 0.0942 '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_3
N5 Fe1 C1 176.39(14) .
N5 Fe1 N7 83.07(12) .
C1 Fe1 N7 99.98(13) .
N5 Fe1 C3 97.17(13) .
C1 Fe1 C3 84.91(15) .
N7 Fe1 C3 88.15(13) .
N5 Fe1 C2 92.56(13) .
C1 Fe1 C2 85.62(15) .
N7 Fe1 C2 88.36(13) .
C3 Fe1 C2 169.19(15) .
N5 Fe1 N4 82.71(12) .
C1 Fe1 N4 94.30(13) .
N7 Fe1 N4 165.66(12) .
C3 Fe1 N4 91.85(13) .
C2 Fe1 N4 94.06(13) .
N2 C2 Fe1 176.7(3) .
N1 C1 Fe1 176.4(3) .
N3 C3 Fe1 178.0(3) .
C18 N7 C14 117.6(3) .
C18 N7 Fe1 129.9(2) .
C14 N7 Fe1 112.5(2) .
N7 C18 C16 121.6(3) .
N6 C16 C18 121.0(3) .
N6 C16 C17 118.0(3) .
C18 C16 C17 121.0(3) .
C15 N6 C16 116.9(3) .
N6 C15 C14 122.9(3) .
N7 C14 C15 120.1(3) .
N7 C14 C13 115.8(3) .
C15 C14 C13 124.0(3) .
O1 C13 N5 127.8(4) .
O1 C13 C14 122.0(3) .
N5 C13 C14 110.3(3) .
C13 N5 C11 125.5(3) .
C13 N5 Fe1 118.2(2) .
C11 N5 Fe1 116.3(2) .
C10 C11 N5 128.7(3) .
C10 C11 C12 118.6(3) .
N5 C11 C12 112.6(3) .
C11 C10 C9 119.9(4) .
C8 C9 C10 121.2(4) .
C9 C8 C7 121.1(4) .
C6 C7 C12 117.8(4) .
C6 C7 C8 124.9(4) .
C12 C7 C8 117.3(4) .
C5 C6 C7 119.7(4) .
C6 C5 C4 119.4(4) .
N4 C4 C5 123.0(4) .
C4 N4 C12 117.8(3) .
C4 N4 Fe1 129.7(3) .
C12 N4 Fe1 112.5(2) .
N4 C12 C7 122.3(3) .
N4 C12 C11 115.8(3) .
C7 C12 C11 121.9(3) .
C19 P1 C25 109.49(16) .
C19 P1 C31 109.28(18) .
C25 P1 C31 109.59(18) .
C19 P1 C37 110.05(17) .
C25 P1 C37 108.92(18) .
C31 P1 C37 109.51(16) .
C20 C19 C24 119.1(3) .
C20 C19 P1 120.4(3) .
C24 C19 P1 120.5(3) .
C21 C20 C19 120.2(4) .
C20 C21 C22 120.2(4) .
C23 C22 C21 120.1(4) .
C22 C23 C24 120.2(4) .
C23 C24 C19 120.2(4) .
C26 C25 C30 120.1(4) .
C26 C25 P1 119.2(3) .
C30 C25 P1 120.6(3) .
C25 C26 C27 119.3(4) .
C28 C27 C26 121.1(5) .
C27 C28 C29 119.9(4) .
C28 C29 C30 120.6(4) .
C29 C30 C25 119.0(4) .
C32 C31 C36 119.8(4) .
C32 C31 P1 119.4(3) .
C36 C31 P1 120.6(3) .
C33 C32 C31 120.0(4) .
C32 C33 C34 120.6(4) .
C33 C34 C35 119.4(4) .
C36 C35 C34 120.5(4) .
C35 C36 C31 119.7(4) .
C42 C37 C38 119.8(3) .
C42 C37 P1 120.9(3) .
C38 C37 P1 119.1(3) .
C39 C38 C37 119.3(4) .
C40 C39 C38 120.5(4) .
C41 C40 C39 119.9(4) .
C40 C41 C42 120.9(4) .
C37 C42 C41 119.6(4) .
O4 C44 C44 47.4(4) 2
C44 O4 C44 85.2(7) 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N5 1.892(3) .
Fe1 C1 1.940(4) .
Fe1 N7 1.950(3) .
Fe1 C3 1.956(4) .
Fe1 C2 1.964(4) .
Fe1 N4 1.975(3) .
C2 N2 1.145(4) .
C1 N1 1.147(4) .
C3 N3 1.145(4) .
N7 C18 1.320(4) .
N7 C14 1.363(4) .
C18 C16 1.405(5) .
C16 N6 1.339(5) .
C16 C17 1.480(5) .
N6 C15 1.334(5) .
C15 C14 1.376(5) .
C14 C13 1.486(5) .
C13 O1 1.235(4) .
C13 N5 1.352(4) .
N5 C11 1.394(4) .
C11 C10 1.374(5) .
C11 C12 1.420(5) .
C10 C9 1.424(5) .
C9 C8 1.356(6) .
C8 C7 1.416(6) .
C7 C6 1.397(6) .
C7 C12 1.411(5) .
C6 C5 1.365(6) .
C5 C4 1.404(5) .
C4 N4 1.328(4) .
N4 C12 1.375(4) .
P1 C19 1.784(4) .
P1 C25 1.793(4) .
P1 C31 1.794(4) .
P1 C37 1.798(3) .
C19 C20 1.390(5) .
C19 C24 1.396(5) .
C20 C21 1.379(5) .
C21 C22 1.384(6) .
C22 C23 1.375(6) .
C23 C24 1.380(5) .
C25 C26 1.382(6) .
C25 C30 1.397(5) .
C26 C27 1.384(6) .
C27 C28 1.367(7) .
C28 C29 1.372(7) .
C29 C30 1.391(6) .
C31 C32 1.385(5) .
C31 C36 1.392(5) .
C32 C33 1.378(6) .
C33 C34 1.382(6) .
C34 C35 1.388(6) .
C35 C36 1.379(6) .
C37 C42 1.378(5) .
C37 C38 1.403(6) .
C38 C39 1.382(5) .
C39 C40 1.374(7) .
C40 C41 1.371(7) .
C41 C42 1.382(5) .
O3 C43 1.388(5) .
C44 O4 1.418(8) .
C44 C44 1.919(14) 2
O4 C44 1.418(8) 2
O5 C45 1.439(8) .
