#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:24:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179109 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/71/4307103.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_4307103
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         Sm(DMSO)4(H2O)3Fe(CN)6.H2O
_chemical_formula_sum            'C14 H32 Fe N6 O8 S4 Sm'
_chemical_formula_weight         746.90
_chemical_melting_point          ?
_chemical_name_common            Sm(DMSO)4(H2O)3Fe(CN)6.H2O
_chemical_name_systematic        Sm(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                 108.648(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.870(8)
_cell_length_b                   13.644(7)
_cell_length_c                   15.369(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2954(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1000
_diffrn_reflns_av_sigmaI/netI    0.1332
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18093
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5193
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0640
_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)+(0.0348P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                2693
_reflns_number_total             5193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061609psi20060824_114410_06.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 
;
_cod_original_cell_volume        2955(3)
_cod_database_code               4307103
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
Sm1 Sm 0.882434(8) 0.253758(9) 0.095909(8) 0.02843(3) Uani 1 1 d . . .
Fe1 Fe 1.25461(2) 0.24810(3) 0.07513(2) 0.02634(10) Uani 1 1 d . . .
C1 C 1.25851(18) 0.38857(17) 0.05780(16) 0.0323(9) Uani 1 1 d . . .
N1 N 1.25677(17) 0.47128(14) 0.04433(17) 0.0536(10) Uani 1 1 d . . .
C2 C 1.24789(18) 0.10726(18) 0.07898(17) 0.0351(9) Uani 1 1 d . . .
N2 N 1.24325(18) 0.02368(15) 0.07449(18) 0.0617(11) Uani 1 1 d . . .
C3 C 1.23211(15) 0.23432(15) -0.05571(17) 0.0303(8) Uani 1 1 d . . .
N3 N 1.22213(18) 0.22763(19) -0.13194(16) 0.0673(10) Uani 1 1 d . . .
C4 C 1.28242(16) 0.25377(18) 0.20644(16) 0.0356(8) Uani 1 1 d . . .
N4 N 1.29848(15) 0.25356(17) 0.28585(14) 0.0501(8) Uani 1 1 d . . .
C5 C 1.38934(17) 0.23767(18) 0.09693(18) 0.0433(9) Uani 1 1 d . . .
N5 N 1.47028(17) 0.2302(2) 0.1085(2) 0.0880(13) Uani 1 1 d . . .
C6 C 1.12037(16) 0.25376(18) 0.06562(15) 0.0336(8) Uani 1 1 d . . .
N6 N 1.04256(13) 0.25633(15) 0.06644(14) 0.0383(7) Uani 1 1 d . . .
O11 O 0.75472(13) 0.15456(12) 0.10552(13) 0.0510(7) Uani 1 1 d . . .
S11A S 0.74174(6) 0.05042(6) 0.13296(7) 0.0546(3) Uani 0.8951(14) 1 d P . .
S11B S 0.6928(5) 0.1080(5) 0.1708(6) 0.0546(3) Uani 0.10 1 d P . .
C11 C 0.7220(4) 0.0548(3) 0.2393(3) 0.147(2) Uani 1 1 d . . .
C12 C 0.6208(2) 0.0209(3) 0.0609(3) 0.118(2) Uani 1 1 d . . .
O21 O 0.94523(14) 0.41067(13) 0.14447(15) 0.0643(8) Uani 1 1 d . . .
S21A S 1.01071(7) 0.48140(7) 0.12259(7) 0.0363(3) Uani 0.6720(14) 1 d P . .
S21B S 0.99349(15) 0.48586(15) 0.19661(14) 0.0363(3) Uani 0.33 1 d P . .
C21 C 0.9697(2) 0.6011(2) 0.1481(2) 0.0643(13) Uani 1 1 d . . .
C22 C 1.1192(2) 0.4783(2) 0.2107(2) 0.0618(13) Uani 1 1 d . . .
O31 O 0.95567(12) 0.10185(12) 0.15206(14) 0.0528(7) Uani 1 1 d . . .
S31 S 1.02106(5) 0.02985(5) 0.12776(6) 0.0491(3) Uani 1 1 d . . .
C31 C 0.9702(2) -0.08816(18) 0.1364(2) 0.0601(13) Uani 1 1 d . . .
C32 C 1.1213(2) 0.0225(2) 0.2298(2) 0.0607(13) Uani 1 1 d . . .
O41 O 0.9162(2) 0.25698(18) 0.25659(14) 0.1042(11) Uani 1 1 d . . .
S41A S 0.96188(9) 0.26577(9) 0.35511(8) 0.0750(5) Uani 0.7332(17) 1 d P . .
S41B S 1.0230(3) 0.2162(2) 0.3325(2) 0.0750(5) Uani 0.27 1 d P . .
C41 C 0.9581(3) 0.1459(3) 0.4027(3) 0.132(2) Uani 1 1 d . . .
C42 C 1.0836(3) 0.2705(3) 0.3768(4) 0.189(3) Uani 1 1 d . . .
O1W O 0.74369(12) 0.35782(12) 0.08087(13) 0.0512(7) Uani 1 1 d . . .
H1WA H 0.7192 0.3419 0.1196 0.077 Uiso 1 1 calc R . .
O2W O 0.84537(12) 0.35697(12) -0.04549(11) 0.0396(6) Uani 1 1 d . . .
H2WA H 0.7896 0.3739 -0.0610 0.059 Uiso 1 1 calc R . .
O3W O 0.84415(14) 0.15484(12) -0.04312(12) 0.0509(8) Uani 1 1 d . . .
H3WA H 0.7887 0.1368 -0.0573 0.076 Uiso 1 1 calc R . .
O4W O 0.63607(14) 0.34751(13) 0.18862(13) 0.0603(8) Uani 1 1 d D . .
H4WA H 0.6056(5) 0.3035(3) 0.1521(4) 0.035(7) 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'
Sm Sm -0.1638 3.4418 '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 Sm1 O21 73.83(8) . . ?
O41 Sm1 O31 73.50(8) . . ?
O21 Sm1 O31 126.06(7) . . ?
O41 Sm1 O11 81.51(8) . . ?
O21 Sm1 O11 137.81(8) . . ?
O31 Sm1 O11 76.27(7) . . ?
O41 Sm1 O3W 147.23(7) . . ?
O21 Sm1 O3W 137.57(7) . . ?
O31 Sm1 O3W 77.66(7) . . ?
O11 Sm1 O3W 76.79(7) . . ?
O41 Sm1 O1W 88.80(8) . . ?
O21 Sm1 O1W 74.96(7) . . ?
O31 Sm1 O1W 144.52(7) . . ?
O11 Sm1 O1W 70.77(7) . . ?
O3W Sm1 O1W 106.52(6) . . ?
O41 Sm1 O2W 144.52(7) . . ?
O21 Sm1 O2W 73.66(7) . . ?
O31 Sm1 O2W 139.19(7) . . ?
O11 Sm1 O2W 114.64(6) . . ?
O3W Sm1 O2W 67.95(7) . . ?
O1W Sm1 O2W 69.33(7) . . ?
O41 Sm1 N6 106.62(9) . . ?
O21 Sm1 N6 75.37(7) . . ?
O31 Sm1 N6 74.44(7) . . ?
O11 Sm1 N6 145.65(7) . . ?
O3W Sm1 N6 79.76(7) . . ?
O1W Sm1 N6 140.92(7) . . ?
O2W Sm1 N6 78.32(6) . . ?
C2 Fe1 C4 90.21(10) . . ?
C2 Fe1 C5 88.99(11) . . ?
C4 Fe1 C5 87.59(11) . . ?
C2 Fe1 C1 174.14(11) . . ?
C4 Fe1 C1 95.64(10) . . ?
C5 Fe1 C1 91.25(11) . . ?
C2 Fe1 C3 86.66(10) . . ?
C4 Fe1 C3 176.02(10) . . ?
C5 Fe1 C3 89.90(11) . . ?
C1 Fe1 C3 87.49(10) . . ?
C2 Fe1 C6 88.85(11) . . ?
C4 Fe1 C6 87.07(10) . . ?
C5 Fe1 C6 174.23(11) . . ?
C1 Fe1 C6 91.45(11) . . ?
C3 Fe1 C6 95.32(10) . . ?
N1 C1 Fe1 176.8(2) . . ?
N2 C2 Fe1 174.9(3) . . ?
N3 C3 Fe1 177.5(2) . . ?
N4 C4 Fe1 177.5(2) . . ?
N5 C5 Fe1 178.6(3) . . ?
N6 C6 Fe1 175.3(2) . . ?
C6 N6 Sm1 170.61(18) . . ?
S11A O11 S11B 48.5(3) . . ?
S11A O11 Sm1 136.80(11) . . ?
S11B O11 Sm1 148.3(3) . . ?
S11B S11A O11 72.7(4) . . ?
S11B S11A C11 44.8(4) . . ?
O11 S11A C11 107.62(17) . . ?
S11B S11A C12 79.9(3) . . ?
O11 S11A C12 103.10(15) . . ?
C11 S11A C12 98.4(2) . . ?
C11 S11B S11A 86.2(5) . . ?
C11 S11B O11 128.1(6) . . ?
S11A S11B O11 58.8(4) . . ?
C11 S11B C12 107.9(5) . . ?
S11A S11B C12 60.8(3) . . ?
O11 S11B C12 88.2(4) . . ?
S11B C11 S11A 49.0(4) . . ?
S11A C12 S11B 39.2(2) . . ?
S21B O21 S21A 51.74(13) . . ?
S21B O21 Sm1 162.51(15) . . ?
S21A O21 Sm1 137.77(15) . . ?
S21B S21A O21 58.87(13) . . ?
S21B S21A C22 72.60(16) . . ?
O21 S21A C22 108.61(15) . . ?
S21B S21A C21 65.19(15) . . ?
O21 S21A C21 104.14(16) . . ?
C22 S21A C21 98.29(15) . . ?
S21A S21B O21 69.39(16) . . ?
S21A S21B C21 73.95(17) . . ?
O21 S21B C21 115.88(18) . . ?
S21A S21B C22 66.50(16) . . ?
O21 S21B C22 110.9(2) . . ?
C21 S21B C22 99.45(19) . . ?
S21B C21 S21A 40.86(11) . . ?
S21A C22 S21B 40.90(11) . . ?
S31 O31 Sm1 137.33(13) . . ?
O31 S31 C32 103.97(14) . . ?
O31 S31 C31 104.14(14) . . ?
C32 S31 C31 97.89(14) . . ?
S41A O41 S41B 45.81(15) . . ?
S41A O41 Sm1 164.8(2) . . ?
S41B O41 Sm1 122.8(2) . . ?
S41B S41A O41 78.86(19) . . ?
S41B S41A C42 43.6(2) . . ?
O41 S41A C42 108.3(3) . . ?
S41B S41A C41 75.3(2) . . ?
O41 S41A C41 106.48(18) . . ?
C42 S41A C41 97.0(2) . . ?
C42 S41B S41A 89.4(4) . . ?
C42 S41B O41 123.1(3) . . ?
S41A S41B O41 55.33(16) . . ?
C42 S41B C41 114.3(4) . . ?
S41A S41B C41 65.1(2) . . ?
O41 S41B C41 91.3(2) . . ?
S41A C41 S41B 39.65(15) . . ?
S41B C42 S41A 46.9(3) . . ?
Sm1 O1W H1WA 109.5 . . ?
Sm1 O2W H2WA 109.5 . . ?
Sm1 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
Sm1 O41 2.358(2) . ?
Sm1 O21 2.359(2) . ?
Sm1 O31 2.3719(19) . ?
Sm1 O11 2.375(2) . ?
Sm1 O3W 2.436(2) . ?
Sm1 O1W 2.454(2) . ?
Sm1 O2W 2.4988(19) . ?
Sm1 N6 2.562(2) . ?
Fe1 C2 1.926(3) . ?
Fe1 C4 1.928(3) . ?
Fe1 C5 1.928(3) . ?
Fe1 C1 1.938(2) . ?
Fe1 C3 1.939(3) . ?
Fe1 C6 1.956(3) . ?
C1 N1 1.146(3) . ?
C2 N2 1.143(3) . ?
C3 N3 1.137(4) . ?
C4 N4 1.166(3) . ?
C5 N5 1.163(4) . ?
C6 N6 1.162(3) . ?
O11 S11A 1.512(2) . ?
O11 S11B 1.688(9) . ?
S11A S11B 1.325(9) . ?
S11A C11 1.752(5) . ?
S11A C12 1.830(4) . ?
S11B C11 1.237(9) . ?
S11B C12 2.063(8) . ?
O21 S21B 1.357(3) . ?
O21 S21A 1.484(2) . ?
S21A S21B 1.245(3) . ?
S21A C22 1.744(3) . ?
S21A C21 1.829(3) . ?
S21B C21 1.727(4) . ?
S21B C22 1.814(4) . ?
O31 S31 1.511(2) . ?
S31 C32 1.788(3) . ?
S31 C31 1.802(3) . ?
O41 S41A 1.453(2) . ?
O41 S41B 1.733(4) . ?
S41A S41B 1.267(4) . ?
S41A C42 1.734(5) . ?
S41A C41 1.800(4) . ?
S41B C42 1.197(6) . ?
S41B C41 1.920(6) . ?
O1W H1WA 0.8200 . ?
O2W H2WA 0.8200 . ?
O3W H3WA 0.8200 . ?
O4W H4WA 0.848(4) . ?
