#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:24:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179109 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/71/4307101.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_4307101
loop_
_publ_author_name
'Wen-Tong Chen'
'Guo-Cong Guo'
'Ming-Sheng Wang'
'Gang Xu'
'Li-Zhen Cai'
'Takashiro Akitsu'
'Motoko Akita-Tanaka'
'Akiyuki Matsushita'
'Jin-Shun Huang'
_publ_section_title
;
Self-Assembly and Characterization of Cyano-Bridged Bimetallic [Ln-Fe]
and [Ln-Co] Complexes (Ln = La, Pr, Nd and Sm). Nature of the Magnetic
Interactions between the Ln3+ and Fe3+ Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2105
_journal_page_last               2114
_journal_paper_doi               10.1021/ic061609p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         Nd(DMSO)4(H2O)3Fe(CN)6.H2O
_chemical_formula_sum            'C14 H32 Fe N6 Nd O8 S4'
_chemical_formula_weight         740.79
_chemical_melting_point          ?
_chemical_name_common            Nd(DMSO)4(H2O)3Fe(CN)6.H2O
_chemical_name_systematic        Nd(DMSO)4(H2O)3Fe(CN)6.H2O
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.498(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.899(5)
_cell_length_b                   13.693(5)
_cell_length_c                   15.399(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2979.3(18)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18443
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5244
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                3171
_reflns_number_total             5244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061609psi20060824_114410_04.cif
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured'' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4307101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.881873(9) 0.254116(10) 0.096449(9) 0.02765(4) Uani 1 1 d . . .
Fe1 Fe 1.25476(2) 0.24803(2) 0.07443(2) 0.02527(10) Uani 1 1 d . . .
C1 C 1.25884(18) 0.38871(19) 0.05901(17) 0.0366(9) Uani 1 1 d . . .
N1 N 1.25795(18) 0.47049(16) 0.04324(17) 0.0564(9) Uani 1 1 d . . .
C2 C 1.24860(19) 0.10851(19) 0.07714(17) 0.0368(9) Uani 1 1 d . . .
N2 N 1.24133(19) 0.02464(17) 0.07463(16) 0.0581(10) Uani 1 1 d . . .
C3 C 1.23220(18) 0.23565(18) -0.05628(18) 0.0365(8) Uani 1 1 d . . .
N3 N 1.22175(19) 0.22701(19) -0.13341(16) 0.0626(10) Uani 1 1 d . . .
C4 C 1.28208(18) 0.25286(18) 0.20530(17) 0.0347(8) Uani 1 1 d . . .
N4 N 1.2980(2) 0.25228(17) 0.28489(16) 0.0574(9) Uani 1 1 d . . .
C5 C 1.38774(19) 0.2372(2) 0.09469(19) 0.0475(10) Uani 1 1 d . . .
N5 N 1.4699(2) 0.2288(2) 0.1083(2) 0.0860(12) Uani 1 1 d . . .
C6 C 1.12070(17) 0.25462(17) 0.06445(16) 0.0315(7) Uani 1 1 d . . .
N6 N 1.04380(14) 0.25722(15) 0.06537(15) 0.0410(7) Uani 1 1 d . . .
O11 O 0.75361(13) 0.15374(14) 0.10692(14) 0.0569(7) Uani 1 1 d . . .
S11A S 0.74078(6) 0.04905(6) 0.13262(7) 0.0557(3) Uani 0.8983(16) 1 d P . .
S11B S 0.6929(5) 0.1069(6) 0.1631(6) 0.0557(3) Uani 0.10 1 d P . .
C11 C 0.7140(4) 0.0593(4) 0.2392(3) 0.142(2) Uani 1 1 d . . .
C12 C 0.6216(2) 0.0185(3) 0.0611(3) 0.1064(18) Uani 1 1 d . . .
O21 O 0.94559(14) 0.41380(15) 0.14563(14) 0.0681(8) Uani 1 1 d . . .
S21A S 1.01102(7) 0.48384(8) 0.12399(7) 0.0418(3) Uani 0.6966(15) 1 d P . .
S21B S 0.99527(17) 0.48776(18) 0.20128(16) 0.0418(3) Uani 0.30 1 d P . .
C21 C 0.9718(2) 0.6028(2) 0.1486(2) 0.0667(13) Uani 1 1 d . . .
C22 C 1.1179(2) 0.4790(2) 0.2107(2) 0.0696(13) Uani 1 1 d . . .
O31 O 0.95648(13) 0.10142(13) 0.15198(13) 0.0560(7) Uani 1 1 d . . .
S31A S 1.02131(5) 0.02912(5) 0.12777(5) 0.0371(2) Uani 0.9130(15) 1 d P . .
S31B S 0.9954(5) 0.0147(6) 0.1942(5) 0.0371(2) Uani 0.09 1 d P . .
C31 C 0.9703(2) -0.0872(2) 0.1368(2) 0.0687(13) Uani 1 1 d . . .
C32 C 1.1207(2) 0.0213(2) 0.2297(2) 0.0613(12) Uani 1 1 d . . .
O41 O 0.9177(2) 0.25793(18) 0.25875(15) 0.1105(13) Uani 1 1 d . . .
S41A S 0.96148(9) 0.26484(8) 0.35871(7) 0.0682(4) Uani 0.7642(18) 1 d P . .
S41B S 1.0218(3) 0.2165(3) 0.3333(2) 0.0682(4) Uani 0.24 1 d P . .
C41 C 0.9547(4) 0.1439(3) 0.4030(3) 0.131(2) Uani 1 1 d . . .
C42 C 1.0811(4) 0.2712(4) 0.3805(5) 0.180(3) Uani 1 1 d . . .
O1W O 0.74131(12) 0.35836(14) 0.08126(13) 0.0498(7) Uani 1 1 d . . .
H1WA H 0.7169 0.3424 0.1200 0.075 Uiso 1 1 calc R . .
O2W O 0.84383(14) 0.35717(12) -0.04740(11) 0.0456(6) Uani 1 1 d . . .
H2WA H 0.7882 0.3740 -0.0628 0.068 Uiso 1 1 calc R . .
O3W O 0.84187(15) 0.15453(13) -0.04350(11) 0.0520(7) Uani 1 1 d . . .
H3WA H 0.7865 0.1369 -0.0572 0.078 Uiso 1 1 calc R . .
O4W O 0.63193(14) 0.34653(15) 0.18652(12) 0.0604(7) Uani 1 1 d D . .
H4WA H 0.6637(5) 0.2973(4) 0.1798(10) 0.133(15) Uiso 1 1 d 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'
S S 0.1246 0.1234 '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'
Nd Nd -0.1943 3.0179 '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
O41 Nd1 O31 73.78(8) . . ?
O41 Nd1 O11 81.99(9) . . ?
O31 Nd1 O11 76.43(7) . . ?
O41 Nd1 O21 73.48(8) . . ?
O31 Nd1 O21 126.05(7) . . ?
O11 Nd1 O21 137.86(8) . . ?
O41 Nd1 O3W 147.37(7) . . ?
O31 Nd1 O3W 77.57(6) . . ?
O11 Nd1 O3W 76.38(7) . . ?
O21 Nd1 O3W 137.82(7) . . ?
O41 Nd1 O1W 89.31(9) . . ?
O31 Nd1 O1W 144.83(7) . . ?
O11 Nd1 O1W 70.72(7) . . ?
O21 Nd1 O1W 75.18(7) . . ?
O3W Nd1 O1W 105.88(6) . . ?
O41 Nd1 O2W 144.83(7) . . ?
O31 Nd1 O2W 138.42(7) . . ?
O11 Nd1 O2W 114.55(6) . . ?
O21 Nd1 O2W 74.09(7) . . ?
O3W Nd1 O2W 67.54(6) . . ?
O1W Nd1 O2W 69.48(7) . . ?
O41 Nd1 N6 106.24(10) . . ?
O31 Nd1 N6 74.20(7) . . ?
O11 Nd1 N6 145.61(7) . . ?
O21 Nd1 N6 75.36(7) . . ?
O3W Nd1 N6 80.16(7) . . ?
O1W Nd1 N6 140.89(7) . . ?
O2W Nd1 N6 78.09(7) . . ?
C5 Fe1 C2 88.45(12) . . ?
C5 Fe1 C4 88.16(12) . . ?
C2 Fe1 C4 90.41(11) . . ?
C5 Fe1 C3 89.54(12) . . ?
C2 Fe1 C3 86.65(11) . . ?
C4 Fe1 C3 176.32(11) . . ?
C5 Fe1 C1 91.50(12) . . ?
C2 Fe1 C1 174.47(11) . . ?
C4 Fe1 C1 95.12(11) . . ?
C3 Fe1 C1 87.81(11) . . ?
C5 Fe1 C6 175.00(11) . . ?
C2 Fe1 C6 89.59(11) . . ?
C4 Fe1 C6 87.26(11) . . ?
C3 Fe1 C6 94.94(11) . . ?
C1 Fe1 C6 90.88(11) . . ?
N1 C1 Fe1 175.0(2) . . ?
N2 C2 Fe1 176.6(2) . . ?
N3 C3 Fe1 177.7(3) . . ?
N4 C4 Fe1 177.6(2) . . ?
N5 C5 Fe1 178.6(3) . . ?
N6 C6 Fe1 175.0(2) . . ?
C6 N6 Nd1 170.25(19) . . ?
S11A O11 S11B 47.8(3) . . ?
S11A O11 Nd1 136.74(11) . . ?
S11B O11 Nd1 151.6(3) . . ?
S11B S11A O11 68.5(4) . . ?
S11B S11A C11 45.3(4) . . ?
O11 S11A C11 104.21(18) . . ?
S11B S11A C12 79.0(4) . . ?
O11 S11A C12 103.87(16) . . ?
C11 S11A C12 96.5(2) . . ?
S11A S11B C11 91.0(5) . . ?
S11A S11B O11 63.7(4) . . ?
C11 S11B O11 133.6(6) . . ?
S11A S11B C12 63.1(4) . . ?
C11 S11B C12 108.9(5) . . ?
O11 S11B C12 94.0(5) . . ?
S11B C11 S11A 43.6(4) . . ?
S11A C12 S11B 37.9(2) . . ?
S21B O21 S21A 53.28(14) . . ?
S21B O21 Nd1 160.32(16) . . ?
S21A O21 Nd1 137.75(14) . . ?
S21B S21A O21 59.43(14) . . ?
S21B S21A C22 71.31(17) . . ?
O21 S21A C22 108.26(16) . . ?
S21B S21A C21 66.60(17) . . ?
O21 S21A C21 104.88(16) . . ?
C22 S21A C21 98.78(16) . . ?
S21A S21B O21 67.29(16) . . ?
S21A S21B C21 71.20(18) . . ?
O21 S21B C21 112.50(19) . . ?
S21A S21B C22 65.86(17) . . ?
O21 S21B C22 109.5(2) . . ?
C21 S21B C22 98.4(2) . . ?
S21B C21 S21A 42.19(12) . . ?
S21A C22 S21B 42.83(11) . . ?
S31B O31 S31A 49.5(4) . . ?
S31B O31 Nd1 172.3(4) . . ?
S31A O31 Nd1 138.16(13) . . ?
S31B S31A O31 60.1(4) . . ?
S31B S31A C32 69.4(4) . . ?
O31 S31A C32 103.82(14) . . ?
S31B S31A C31 62.3(4) . . ?
O31 S31A C31 104.11(15) . . ?
C32 S31A C31 97.62(15) . . ?
S31A S31B O31 70.4(4) . . ?
S31A S31B C31 76.3(5) . . ?
O31 S31B C31 119.2(5) . . ?
S31A S31B C32 70.6(4) . . ?
O31 S31B C32 110.0(5) . . ?
C31 S31B C32 104.4(5) . . ?
S31B C31 S31A 41.5(3) . . ?
S31B C32 S31A 40.0(3) . . ?
S41A O41 S41B 46.49(17) . . ?
S41A O41 Nd1 167.2(2) . . ?
S41B O41 Nd1 123.5(2) . . ?
S41B S41A O41 76.5(2) . . ?
S41B S41A C42 45.0(3) . . ?
O41 S41A C42 107.3(3) . . ?
S41B S41A C41 76.7(3) . . ?
O41 S41A C41 106.06(18) . . ?
C42 S41A C41 98.8(3) . . ?
C42 S41B S41A 86.9(4) . . ?
C42 S41B O41 122.2(4) . . ?
S41A S41B O41 56.97(19) . . ?
C42 S41B C41 112.9(5) . . ?
S41A S41B C41 64.0(3) . . ?
O41 S41B C41 91.4(3) . . ?
S41A C41 S41B 39.33(16) . . ?
S41B C42 S41A 48.1(3) . . ?
Nd1 O1W H1WA 109.5 . . ?
Nd1 O2W H2WA 109.5 . . ?
Nd1 O3W H3WA 109.5 . . ?
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
Nd1 O41 2.385(2) . ?
Nd1 O31 2.3949(19) . ?
Nd1 O11 2.401(2) . ?
Nd1 O21 2.408(2) . ?
Nd1 O3W 2.4585(18) . ?
Nd1 O1W 2.4834(19) . ?
Nd1 O2W 2.5343(18) . ?
Nd1 N6 2.605(2) . ?
Fe1 C5 1.911(3) . ?
Fe1 C2 1.914(3) . ?
Fe1 C4 1.926(3) . ?
Fe1 C3 1.940(3) . ?
Fe1 C1 1.944(3) . ?
Fe1 C6 1.956(3) . ?
C1 N1 1.145(3) . ?
C2 N2 1.153(3) . ?
C3 N3 1.154(4) . ?
C4 N4 1.172(3) . ?
C5 N5 1.180(4) . ?
C6 N6 1.151(3) . ?
O11 S11A 1.515(2) . ?
O11 S11B 1.573(9) . ?
S11A S11B 1.252(9) . ?
S11A C11 1.814(5) . ?
S11A C12 1.816(3) . ?
S11B C11 1.290(9) . ?
S11B C12 1.999(9) . ?
O21 S21B 1.380(3) . ?
O21 S21A 1.479(2) . ?
S21A S21B 1.285(3) . ?
S21A C22 1.725(3) . ?
S21A C21 1.811(3) . ?
S21B C21 1.756(4) . ?
S21B C22 1.791(4) . ?
O31 S31B 1.390(8) . ?
O31 S31A 1.510(2) . ?
S31A S31B 1.219(9) . ?
S31A C32 1.787(3) . ?
S31A C31 1.789(3) . ?
S31B C31 1.630(9) . ?
S31B C32 1.773(8) . ?
O41 S41A 1.472(2) . ?
O41 S41B 1.707(5) . ?
S41A S41B 1.273(5) . ?
S41A C42 1.708(6) . ?
S41A C41 1.806(5) . ?
S41B C42 1.209(7) . ?
S41B C41 1.955(7) . ?
O1W H1WA 0.8200 . ?
O2W H2WA 0.8200 . ?
O3W H3WA 0.8200 . ?
O4W H4WA 0.848(7) . ?
