#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:24:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179109 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/71/4307102.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_4307102
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)3Co(CN)6.H2O
_chemical_formula_sum            'C14 H32 Co N6 Nd O8 S4'
_chemical_formula_weight         743.87
_chemical_melting_point          ?
_chemical_name_common            Nd(DMSO)4(H2O)3Co(CN)6.H2O
_chemical_name_systematic        Nd(DMSO)4(H2O)3Co(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                 107.633(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.740(3)
_cell_length_b                   13.574(3)
_cell_length_c                   15.123(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2883.7(10)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18306
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    2.691
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5031
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0146P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                4052
_reflns_number_total             5031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061609psi20060824_114410_05.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_database_code               4307102
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 0.880606(7) 0.257549(7) 0.097828(7) 0.01195(3) Uani 1 1 d . . .
Co1 Co 1.254771(18) 0.246979(17) 0.073900(17) 0.01068(7) Uani 1 1 d . . .
C1 C 1.26010(13) 0.38564(14) 0.05927(12) 0.0165(5) Uani 1 1 d . . .
N1 N 1.26040(12) 0.46873(12) 0.04394(12) 0.0249(5) Uani 1 1 d . . .
C2 C 1.24821(14) 0.10868(14) 0.07758(12) 0.0170(5) Uani 1 1 d . . .
N2 N 1.24294(13) 0.02408(12) 0.07646(12) 0.0266(5) Uani 1 1 d . . .
C3 C 1.23259(13) 0.23498(13) -0.05644(13) 0.0147(5) Uani 1 1 d . . .
N3 N 1.22238(12) 0.22580(13) -0.13369(11) 0.0242(5) Uani 1 1 d . . .
C4 C 1.28084(14) 0.25381(12) 0.20408(14) 0.0139(5) Uani 1 1 d . . .
N4 N 1.29579(13) 0.25366(11) 0.28369(12) 0.0242(5) Uani 1 1 d . . .
C5 C 1.38713(14) 0.23508(14) 0.09259(13) 0.0182(6) Uani 1 1 d . . .
N5 N 1.46877(13) 0.22577(14) 0.10545(13) 0.0315(6) Uani 1 1 d . . .
C6 C 1.12261(14) 0.25543(12) 0.06434(13) 0.0136(5) Uani 1 1 d . . .
N6 N 1.04493(12) 0.25968(11) 0.06570(11) 0.0172(5) Uani 1 1 d . . .
O11 O 0.75166(9) 0.15404(10) 0.10801(10) 0.0314(4) Uani 1 1 d . . .
S11A S 0.73757(4) 0.04757(4) 0.12789(4) 0.02476(16) Uani 0.9533(12) 1 d P . .
S11B S 0.6880(8) 0.1078(8) 0.1603(8) 0.02476(16) Uani 0.05 1 d P . .
C11 C 0.7160(2) 0.0501(2) 0.23901(18) 0.0696(10) Uani 1 1 d . . .
C12 C 0.61693(17) 0.0230(2) 0.0571(2) 0.0525(9) Uani 1 1 d . . .
O21 O 0.94269(10) 0.41913(11) 0.14519(11) 0.0414(5) Uani 1 1 d . . .
S21A S 1.01065(5) 0.48683(5) 0.12266(5) 0.01806(18) Uani 0.6699(12) 1 d P . .
S21B S 0.99372(10) 0.49195(11) 0.20290(10) 0.01806(18) Uani 0.33 1 d P . .
C21 C 0.97255(16) 0.60812(15) 0.14965(16) 0.0328(7) Uani 1 1 d . . .
C22 C 1.11747(16) 0.47962(17) 0.21099(16) 0.0339(7) Uani 1 1 d . . .
O31 O 0.95812(9) 0.10575(9) 0.15880(8) 0.0205(4) Uani 1 1 d . . .
S31 S 1.02169(3) 0.03208(4) 0.12895(3) 0.01661(13) Uani 1 1 d . . .
C31 C 0.96684(15) -0.08491(15) 0.13158(15) 0.0290(6) Uani 1 1 d . . .
C32 C 1.12151(15) 0.01948(16) 0.23044(14) 0.0269(6) Uani 1 1 d . . .
O41 O 0.90610(16) 0.26618(13) 0.26113(12) 0.0609(7) Uani 1 1 d U . .
S41A S 0.95821(5) 0.26714(5) 0.36338(4) 0.0283(2) Uani 0.8530(14) 1 d P . .
S41B S 1.0329(3) 0.2224(3) 0.3324(2) 0.0283(2) Uani 0.15 1 d P . .
C41 C 0.9492(2) 0.14459(19) 0.40246(18) 0.0546(9) Uani 1 1 d . . .
C42 C 1.0824(2) 0.2623(2) 0.3730(3) 0.0685(12) Uani 1 1 d . . .
O1W O 0.73569(9) 0.35895(10) 0.07596(9) 0.0232(4) Uani 1 1 d . . .
H1WA H 0.7098 0.3437 0.1150 0.035 Uiso 1 1 calc R . .
O2W O 0.84607(9) 0.36008(9) -0.04855(8) 0.0198(4) Uani 1 1 d . . .
H2WA H 0.7901 0.3773 -0.0646 0.030 Uiso 1 1 calc R . .
O3W O 0.84610(10) 0.15332(10) -0.04234(8) 0.0219(4) Uani 1 1 d . . .
H3WA H 0.7905 0.1350 -0.0569 0.033 Uiso 1 1 calc R . .
O4W O 0.62862(9) 0.34806(10) 0.18632(9) 0.0261(4) Uani 1 1 d D . .
H4WA H 0.5836(5) 0.3067(6) 0.1683(14) 0.052(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'
Co Co 0.3494 0.9721 '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 74.76(5) . . ?
O41 Nd1 O21 73.74(6) . . ?
O31 Nd1 O21 125.13(5) . . ?
O41 Nd1 O11 80.92(6) . . ?
O31 Nd1 O11 76.55(5) . . ?
O21 Nd1 O11 138.73(5) . . ?
O41 Nd1 O3W 147.51(5) . . ?
O31 Nd1 O3W 77.78(4) . . ?
O21 Nd1 O3W 137.74(5) . . ?
O11 Nd1 O3W 76.06(5) . . ?
O41 Nd1 O1W 88.28(6) . . ?
O31 Nd1 O1W 144.97(5) . . ?
O21 Nd1 O1W 76.56(5) . . ?
O11 Nd1 O1W 70.56(5) . . ?
O3W Nd1 O1W 104.99(4) . . ?
O41 Nd1 O2W 143.59(5) . . ?
O31 Nd1 O2W 138.91(5) . . ?
O21 Nd1 O2W 73.52(5) . . ?
O11 Nd1 O2W 115.05(4) . . ?
O3W Nd1 O2W 68.29(4) . . ?
O1W Nd1 O2W 68.97(5) . . ?
O41 Nd1 N6 109.15(7) . . ?
O31 Nd1 N6 73.77(5) . . ?
O21 Nd1 N6 75.77(5) . . ?
O11 Nd1 N6 144.47(5) . . ?
O3W Nd1 N6 78.94(5) . . ?
O1W Nd1 N6 141.25(5) . . ?
O2W Nd1 N6 77.49(5) . . ?
C2 Co1 C4 90.81(8) . . ?
C2 Co1 C5 88.30(8) . . ?
C4 Co1 C5 88.48(8) . . ?
C2 Co1 C1 175.15(8) . . ?
C4 Co1 C1 94.02(8) . . ?
C5 Co1 C1 91.42(8) . . ?
C2 Co1 C3 87.19(8) . . ?
C4 Co1 C3 177.28(8) . . ?
C5 Co1 C3 89.61(8) . . ?
C1 Co1 C3 87.96(8) . . ?
C2 Co1 C6 90.10(8) . . ?
C4 Co1 C6 87.53(8) . . ?
C5 Co1 C6 175.68(8) . . ?
C1 Co1 C6 90.51(8) . . ?
C3 Co1 C6 94.32(8) . . ?
N1 C1 Co1 175.27(16) . . ?
N2 C2 Co1 177.57(17) . . ?
N3 C3 Co1 177.44(18) . . ?
N4 C4 Co1 177.00(16) . . ?
N5 C5 Co1 178.35(19) . . ?
N6 C6 Co1 174.86(17) . . ?
C6 N6 Nd1 170.13(15) . . ?
S11A O11 S11B 50.2(4) . . ?
S11A O11 Nd1 137.21(8) . . ?
S11B O11 Nd1 153.0(4) . . ?
S11B S11A O11 66.1(5) . . ?
S11B S11A C11 49.7(5) . . ?
O11 S11A C11 104.00(12) . . ?
S11B S11A C12 76.9(5) . . ?
O11 S11A C12 103.27(10) . . ?
C11 S11A C12 97.83(14) . . ?
S11A S11B C11 84.9(6) . . ?
S11A S11B O11 63.7(6) . . ?
C11 S11B O11 127.4(8) . . ?
S11A S11B C12 63.5(5) . . ?
C11 S11B C12 107.5(6) . . ?
O11 S11B C12 95.3(6) . . ?
S11B C11 S11A 45.4(5) . . ?
S11A C12 S11B 39.6(3) . . ?
S21B O21 S21A 54.65(9) . . ?
S21B O21 Nd1 158.12(12) . . ?
S21A O21 Nd1 136.49(10) . . ?
S21B S21A O21 59.09(9) . . ?
S21B S21A C22 70.91(11) . . ?
O21 S21A C22 108.02(11) . . ?
S21B S21A C21 65.66(10) . . ?
O21 S21A C21 103.54(11) . . ?
C22 S21A C21 98.50(11) . . ?
S21A S21B O21 66.27(10) . . ?
S21A S21B C21 71.38(11) . . ?
O21 S21B C21 111.48(13) . . ?
S21A S21B C22 65.48(11) . . ?
O21 S21B C22 108.86(14) . . ?
C21 S21B C22 98.65(13) . . ?
S21B C21 S21A 42.96(8) . . ?
S21A C22 S21B 43.61(8) . . ?
S31 O31 Nd1 135.31(8) . . ?
O31 S31 C32 103.19(9) . . ?
O31 S31 C31 104.63(10) . . ?
C32 S31 C31 99.00(10) . . ?
S41A O41 S41B 47.73(13) . . ?
S41A O41 Nd1 159.40(15) . . ?
S41B O41 Nd1 112.47(16) . . ?
S41B S41A O41 82.31(16) . . ?
S41B S41A C41 81.78(19) . . ?
O41 S41A C41 105.46(11) . . ?
S41B S41A C42 32.49(18) . . ?
O41 S41A C42 105.90(16) . . ?
C41 S41A C42 96.66(14) . . ?
C42 S41B S41A 93.5(4) . . ?
C42 S41B O41 126.5(4) . . ?
S41A S41B O41 49.96(14) . . ?
C42 S41B C41 113.7(4) . . ?
S41A S41B C41 55.83(17) . . ?
O41 S41B C41 79.81(19) . . ?
S41A C41 S41B 42.39(13) . . ?
S41B C42 S41A 54.0(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 2.3857(18) . ?
Nd1 O31 2.4006(13) . ?
Nd1 O21 2.4009(15) . ?
Nd1 O11 2.4058(14) . ?
Nd1 O3W 2.4699(13) . ?
Nd1 O1W 2.4776(14) . ?
Nd1 O2W 2.5325(13) . ?
Nd1 N6 2.6109(19) . ?
Co1 C2 1.8815(19) . ?
Co1 C4 1.890(2) . ?
Co1 C5 1.892(2) . ?
Co1 C1 1.8996(19) . ?
Co1 C3 1.905(2) . ?
Co1 C6 1.913(2) . ?
C1 N1 1.152(2) . ?
C2 N2 1.151(2) . ?
C3 N3 1.139(3) . ?
C4 N4 1.156(3) . ?
C5 N5 1.166(3) . ?
C6 N6 1.153(3) . ?
O11 S11A 1.5033(15) . ?
O11 S11B 1.533(12) . ?
S11A S11B 1.289(12) . ?
S11A C11 1.803(3) . ?
S11A C12 1.807(2) . ?
S11B C11 1.380(11) . ?
S11B C12 1.967(11) . ?
O21 S21B 1.381(2) . ?
O21 S21A 1.4733(17) . ?
S21A S21B 1.3127(18) . ?
S21A C22 1.732(2) . ?
S21A C21 1.825(2) . ?
S21B C21 1.755(3) . ?
S21B C22 1.799(3) . ?
O31 S31 1.5291(15) . ?
S31 C32 1.7837(19) . ?
S31 C31 1.788(2) . ?
O41 S41A 1.5038(18) . ?
O41 S41B 1.947(4) . ?
S41A S41B 1.454(4) . ?
S41A C41 1.784(3) . ?
S41A C42 1.794(4) . ?
S41B C42 0.965(5) . ?
S41B C41 2.134(5) . ?
O1W H1WA 0.8200 . ?
O2W H2WA 0.8200 . ?
O3W H3WA 0.8200 . ?
O4W H4WA 0.849(7) . ?
