#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/72/1507224.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_1507224
loop_
_publ_author_name
'Hozumi, Toshiya'
'Ohkoshi, Shin-ichi'
'Arimoto, Yoichi'
'Seino, Hidetake'
'Mizobe, Yasushi'
'Hashimoto, Kazuhito'
_publ_section_title
;
 Cooling-rate Dependent Ferromagnetism in a Two-dimensional Cyano-bridged
 Sm(III)-W(V) Complex
;
_journal_issue                   42
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              11571
_journal_paper_doi               10.1021/jp0356057
_journal_volume                  107
_journal_year                    2003
_chemical_formula_sum            'C8 H10 N8 O5 Sm W'
_chemical_formula_weight         632.47
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9203(8)
_cell_length_b                   10.9203(8)
_cell_length_c                   14.658(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      19.4
_cell_measurement_theta_min      15.1
_cell_volume                     1748.0(5)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.9968
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1012
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_decay_%        -6.65
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.951
_exptl_absorpt_correction_T_max  0.137
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1160.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.40
_refine_diff_density_min         -1.72
_refine_ls_extinction_coef       7.8(5)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_number_parameters     56
_refine_ls_number_reflns         629
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.004Fo² + 1.000σ²(Fo)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                629
_reflns_number_total             1012
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            jp0356057si20030606_063231.cif
_cod_data_source_block           '_Sm(H2O)5[W(CN)8]'
_cod_original_cell_volume        1748.0(4)
_cod_original_sg_symbol_H-M      'P 4/n 21/c 2/c (origin at -1)'
_cod_original_formula_sum        'C8 H10 N8 O5 Sm W '
_cod_database_code               1507224
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y+1/2,x,z
y+1/2,-x,-z
-x+1/2,-y+1/2,z
x+1/2,y+1/2,-z
y,-x+1/2,z
-y,x+1/2,-z
-x+1/2,y,z+1/2
x+1/2,-y,-z+1/2
y,x,z+1/2
-y,-x,-z+1/2
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+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
W1 W 0.2500 0.7500 0.2500 0.0191(2) Uani 1.00 4 d S
Sm1 Sm 0.2500 0.2500 0.11997(5) 0.0201(2) Uani 1.00 4 d S
O1 O 0.2500 0.2500 0.296(1) 0.052(3) Uani 1.00 4 d S
O2 O 0.1070(8) 0.3601(8) 0.0196(8) 0.070(3) Uani 1.00 1 d .
N1 N 0.2164(9) 0.4639(8) 0.1821(6) 0.049(3) Uani 1.00 1 d .
N2 N 0.069(1) 0.797(1) 0.0732(8) 0.073(4) Uani 1.00 1 d .
C1 C 0.2234(8) 0.562(1) 0.2042(8) 0.034(3) Uani 1.00 1 d .
C2 C 0.132(1) 0.7778(9) 0.1357(7) 0.040(3) Uani 1.00 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
W1 0.0162(4) 0.0162(4) 0.0248(5) -0.0006(4) 0.0000 0.0000
Sm1 0.0153(4) 0.0153(4) 0.0297(5) 0.0000 0.0000 0.0000
O1 0.053(6) 0.053(6) 0.049(8) 0.0000 0.0000 0.0000
O2 0.053(5) 0.054(5) 0.105(8) -0.016(5) -0.039(5) 0.041(5)
N1 0.075(7) 0.021(5) 0.051(6) 0.003(4) 0.007(4) -0.010(3)
N2 0.060(8) 0.099(8) 0.059(7) -0.008(7) -0.034(6) 0.005(6)
C1 0.025(6) 0.026(5) 0.051(6) -0.000(3) 0.010(4) 0.001(4)
C2 0.041(6) 0.038(6) 0.042(5) -0.010(4) -0.006(4) 0.007(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.006 0.003
;

International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)

;
N N 0.011 0.006
;

International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)

;
H H 0.000 0.000
;

International Tables for Crystallography

(1992, Vol. C, Table 6.1.1.4)

;
O O 0.017 0.010
;

International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)

;
Sm Sm -0.158 3.668
;

International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)

;
W W -1.018 7.231
;

International Tables for Crystallography

(1992, 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_publ_flag
C1 W1 C2 79.1(4) yes
O1 Sm1 O2 126.7(3) yes
O1 Sm1 N1 68.9(2) yes
O2 Sm1 N1 70.9(3) yes
Sm1 N1 C1 167.0(8) yes
W1 C1 N1 176.0(8) yes
W1 C2 N2 177.8(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
W1 C1 2.182(12) yes
W1 C2 2.136(11) yes
Sm1 O1 2.576(16) yes
Sm1 O2 2.459(8) yes
Sm1 N1 2.534(9) yes
N1 C1 1.119(14) yes
N2 C2 1.166(14) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
W1 C1 . 2.182(12) yes
W1 C1 5_565 2.182(12) yes
W1 C1 12_665 2.182(12) yes
W1 C1 16_455 2.182(12) yes
W1 C2 . 2.136(11) yes
W1 C2 5_565 2.136(11) yes
W1 C2 12_665 2.136(11) yes
W1 C2 16_455 2.136(11) yes
Sm1 O1 . 2.576(16) yes
Sm1 O2 . 2.459(8) yes
Sm1 O2 3_555 2.459(8) yes
Sm1 O2 5_555 2.459(8) yes
Sm1 O2 7_555 2.459(8) yes
Sm1 N1 . 2.534(9) yes
Sm1 N1 3_555 2.534(9) yes
Sm1 N1 5_555 2.534(9) yes
Sm1 N1 7_555 2.534(9) yes
N1 C1 . 1.119(14) yes
N2 C2 . 1.166(14) yes
C1 C2 5_565 2.565(15) yes
C1 C2 16_455 2.539(16) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C2 W1 C1 N1 145.2(3) yes
C1 W1 C2 N2 -156.9(5) yes
O1 Sm1 N1 C1 107.1(8) yes
O2 Sm1 N1 C1 -108.6(8) yes
Sm1 N1 C1 W1 -38.7(2) yes
