#------------------------------------------------------------------------------
#$Date: 2017-03-29 17:20:30 +0300 (Wed, 29 Mar 2017) $
#$Revision: 194587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/14/4511492.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_4511492
loop_
_publ_author_name
'Chen, Wen-Tong'
'Wang, Ming-Sheng'
'Cai, Li-Zhen'
'Xu, Gang'
'Akitsu, Takashiro'
'Akita-Tanaka, Motoko'
Guo,
'Huang, Jin-Shun'
_publ_section_title
;
 An Effective Approach to Layered Structures of Hybrid Prussian Blue
 Complexes:  Monolayered
 [Sm(DMF)2(H2O)3(μ-CN)3M(CN)3]n·nH2O and Bilayered
 [Sm(DMF)(H2O)3(μ-CN)4M(CN)2]n·nH2O (M = Fe, Co)
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1738
_journal_paper_doi               10.1021/cg060199c
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'Sm(DMF)2(H2O)3Co(CN)6\\times H2O'
_chemical_formula_sum            'C12 H22 Co N8 O6 Sm'
_chemical_formula_weight         583.66
_chemical_melting_point          ?
_chemical_name_common            'Sm(DMF)2(H2O)3Co(CN)6× H2O'
_chemical_name_systematic        'Sm(DMF)2(H2O)3Co(CN)6× H2O'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.084(4)
_cell_angle_beta                 100.419(2)
_cell_angle_gamma                101.136(4)
_cell_formula_units_Z            2
_cell_length_a                   7.601(3)
_cell_length_b                   9.118(3)
_cell_length_c                   16.151(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1073.6(7)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6702
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    3.523
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0370
_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)+(0.0259P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                3182
_reflns_number_total             3689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060199csi20060406_060643.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Replacing the "&#x00A1;&#x00A4;" substring with the "\\times " substring in
 the values of the _chemical_formula_moiety, _chemical_name_common and
 _chemical_name_systematic data items.

 Antanas Vaitkus,
 2017-03-29

The following automatic conversions were performed:

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

'_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 

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_original_cell_volume        1073.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Sm1 Sm 0.959181(17) 0.703732(14) 0.741717(9) 0.01695(4) Uani 1 1 d .
Co1 Co 0.34786(4) 0.25085(4) 0.72857(2) 0.01633(9) Uani 1 1 d .
C1 C 0.4074(4) 0.2767(3) 0.84985(19) 0.0283(8) Uani 1 1 d .
C2 C 0.2912(4) 0.2314(3) 0.60889(19) 0.0248(8) Uani 1 1 d .
C3 C 0.1939(4) 0.3913(3) 0.73138(17) 0.0230(7) Uani 1 1 d .
C4 C 0.4908(3) 0.1002(3) 0.72378(17) 0.0237(7) Uani 1 1 d .
C5 C 0.1514(3) 0.0900(3) 0.73184(17) 0.0188(7) Uani 1 1 d .
C6 C 0.5575(4) 0.4040(3) 0.72770(18) 0.0222(7) Uani 1 1 d .
N1 N 0.4425(4) 0.2994(3) 0.9204(2) 0.0528(10) Uani 1 1 d .
N2 N 0.2600(4) 0.2166(3) 0.53686(17) 0.0407(8) Uani 1 1 d .
N3 N 0.0976(3) 0.4752(2) 0.73417(16) 0.0306(7) Uani 1 1 d .
N4 N 0.5617(3) 0.0032(3) 0.72237(18) 0.0412(8) Uani 1 1 d .
N5 N 0.0464(3) -0.0164(2) 0.73547(16) 0.0293(7) Uani 1 1 d .
N6 N 0.6866(3) 0.4925(2) 0.73005(16) 0.0305(7) Uani 1 1 d .
O11 O 1.0120(3) 0.6606(2) 0.88584(13) 0.0376(6) Uani 1 1 d .
C11 C 0.9932(4) 0.6696(4) 0.9595(2) 0.0384(9) Uani 1 1 d .
H11A H 0.9066 0.5942 0.9741 0.046 Uiso 1 1 calc R
N11 N 1.0833(4) 0.7750(3) 1.02006(17) 0.0434(8) Uani 1 1 d .
C12 C 1.2165(6) 0.9007(4) 1.0032(3) 0.0641(14) Uani 1 1 d .
H12A H 1.2209 0.8920 0.9441 0.096 Uiso 1 1 calc R
H12B H 1.3349 0.8999 1.0360 0.096 Uiso 1 1 calc R
H12C H 1.1817 0.9932 1.0184 0.096 Uiso 1 1 calc R
C13 C 1.0580(6) 0.7713(6) 1.1079(2) 0.0863(18) Uani 1 1 d .
H13A H 0.9672 0.6841 1.1116 0.129 Uiso 1 1 calc R
H13B H 1.0185 0.8602 1.1256 0.129 Uiso 1 1 calc R
H13C H 1.1717 0.7671 1.1440 0.129 Uiso 1 1 calc R
O21 O 1.0842(3) 0.7127(2) 0.62031(13) 0.0357(6) Uani 1 1 d .
C21 C 1.1317(4) 0.7905(3) 0.56422(19) 0.0313(8) Uani 1 1 d .
H21A H 1.1091 0.8871 0.5643 0.038 Uiso 1 1 calc R
N21 N 1.2121(3) 0.7422(3) 0.50521(15) 0.0313(7) Uani 1 1 d .
C22 C 1.2552(5) 0.5962(4) 0.5043(2) 0.0538(11) Uani 1 1 d .
H22A H 1.2212 0.5495 0.5522 0.081 Uiso 1 1 calc R
H22B H 1.3842 0.6055 0.5072 0.081 Uiso 1 1 calc R
H22C H 1.1890 0.5355 0.4530 0.081 Uiso 1 1 calc R
C23 C 1.2522(5) 0.8344(4) 0.4380(2) 0.0541(11) Uani 1 1 d .
H23A H 1.2162 0.9286 0.4472 0.081 Uiso 1 1 calc R
H23B H 1.1858 0.7828 0.3843 0.081 Uiso 1 1 calc R
H23C H 1.3811 0.8525 0.4384 0.081 Uiso 1 1 calc R
O1W O 0.7191(3) 0.7623(2) 0.63233(13) 0.0366(6) Uani 1 1 d .
H1WA H 0.7587 0.8413 0.6143 0.055 Uiso 1 1 calc R
O2W O 1.2891(3) 0.7937(2) 0.79930(14) 0.0380(6) Uani 1 1 d .
H2WA H 1.3270 0.7320 0.8285 0.057 Uiso 1 1 calc R
O3W O 0.7607(2) 0.8223(2) 0.81622(13) 0.0305(5) Uani 1 1 d .
H3WA H 0.6992 0.7589 0.8388 0.046 Uiso 1 1 calc R
O4W O 0.5237(3) 0.6549(2) 0.90458(14) 0.0391(6) Uani 1 1 d D
H4WA H 0.509(3) 0.5523(6) 0.8954(18) 0.035(8) 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'
Co Co 0.3494 0.9721 '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
O21 Sm1 O11 144.41(8) . .
O21 Sm1 O3W 141.76(7) . .
O11 Sm1 O3W 70.05(7) . .
O21 Sm1 O1W 75.40(8) . .
O11 Sm1 O1W 140.17(8) . .
O3W Sm1 O1W 73.19(7) . .
O21 Sm1 O2W 77.18(7) . .
O11 Sm1 O2W 72.61(7) . .
O3W Sm1 O2W 114.42(7) . .
O1W Sm1 O2W 138.80(7) . .
O21 Sm1 N6 113.60(8) . .
O11 Sm1 N6 83.42(8) . .
O3W Sm1 N6 78.10(8) . .
O1W Sm1 N6 74.44(8) . .
O2W Sm1 N6 145.75(7) . .
O21 Sm1 N3 74.77(8) . 1_655
O11 Sm1 N3 79.26(8) . 1_655
O3W Sm1 N3 142.56(7) . 1_655
O1W Sm1 N3 125.73(7) . 1_655
O2W Sm1 N3 74.26(7) . 1_655
N6 Sm1 N3 77.55(8) . 1_655
O21 Sm1 N5 78.55(8) . 1_665
O11 Sm1 N5 107.74(8) . 1_665
O3W Sm1 N5 72.49(8) . 1_665
O1W Sm1 N5 74.49(7) . 1_665
O2W Sm1 N5 70.35(7) . 1_665
N6 Sm1 N5 142.06(8) . 1_665
N3 Sm1 N5 139.41(8) 1_655 1_665
C2 Co1 C5 91.46(11) . .
C2 Co1 C3 89.56(12) . .
C5 Co1 C3 91.07(11) . .
C2 Co1 C6 89.81(11) . .
C5 Co1 C6 175.97(12) . .
C3 Co1 C6 92.77(12) . .
C2 Co1 C4 89.50(12) . .
C5 Co1 C4 85.79(11) . .
C3 Co1 C4 176.70(11) . .
C6 Co1 C4 90.40(12) . .
C2 Co1 C1 178.34(11) . .
C5 Co1 C1 89.90(11) . .
C3 Co1 C1 89.46(12) . .
C6 Co1 C1 88.90(12) . .
C4 Co1 C1 91.55(12) . .
N1 C1 Co1 176.4(3) . .
N2 C2 Co1 178.0(3) . .
N3 C3 Co1 178.5(3) . .
N4 C4 Co1 173.9(2) . .
N5 C5 Co1 172.7(2) . .
N6 C6 Co1 176.9(3) . .
C3 N3 Sm1 166.0(2) . 1_455
C5 N5 Sm1 151.4(2) . 1_445
C6 N6 Sm1 175.0(2) . .
C11 O11 Sm1 156.8(2) . .
O11 C11 N11 126.4(3) . .
O11 C11 H11A 116.8 . .
N11 C11 H11A 116.8 . .
C11 N11 C12 121.1(3) . .
C11 N11 C13 122.2(3) . .
C12 N11 C13 116.7(3) . .
N11 C12 H12A 109.5 . .
N11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N11 C13 H13A 109.5 . .
N11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C21 O21 Sm1 146.5(2) . .
O21 C21 N21 123.2(3) . .
O21 C21 H21A 118.4 . .
N21 C21 H21A 118.4 . .
C21 N21 C22 120.4(3) . .
C21 N21 C23 120.5(3) . .
C22 N21 C23 119.1(3) . .
N21 C22 H22A 109.5 . .
N21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N21 C23 H23A 109.5 . .
N21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
Sm1 O1W H1WA 109.5 . .
Sm1 O2W H2WA 109.5 . .
Sm1 O3W H3WA 109.5 . .
O4W O4W H4WA 0(10) 1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O21 2.328(2) .
Sm1 O11 2.364(2) .
Sm1 O3W 2.448(2) .
Sm1 O1W 2.466(2) .
Sm1 O2W 2.466(2) .
Sm1 N6 2.511(2) .
Sm1 N3 2.514(2) 1_655
Sm1 N5 2.523(2) 1_665
Co1 C2 1.891(3) .
Co1 C5 1.891(2) .
Co1 C3 1.898(3) .
Co1 C6 1.908(3) .
Co1 C4 1.914(3) .
Co1 C1 1.916(3) .
C1 N1 1.117(4) .
C2 N2 1.137(4) .
C3 N3 1.161(4) .
C4 N4 1.122(4) .
C5 N5 1.144(3) .
C6 N6 1.136(3) .
N3 Sm1 2.514(2) 1_455
N5 Sm1 2.523(2) 1_445
O11 C11 1.223(4) .
C11 N11 1.311(4) .
C11 H11A 0.9300 .
N11 C12 1.452(5) .
N11 C13 1.467(5) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
O21 C21 1.251(4) .
C21 N21 1.315(4) .
C21 H21A 0.9300 .
N21 C22 1.431(4) .
N21 C23 1.459(4) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
O1W H1WA 0.8200 .
O2W H2WA 0.8200 .
O3W H3WA 0.8200 .
O4W O4W 0.000(5) 1
O4W H4WA 0.918(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA N2 0.82 2.43 2.784(4) 106.8 2_666
O1W H1WA N5 0.82 2.70 3.020(3) 105.2 1_665
O2W H2WA N3 0.82 2.79 3.006(3) 97.1 1_655
O2W H2WA O4W 0.82 2.03 2.784(3) 153.6 1_655
O3W H3WA O4W 0.82 1.99 2.791(3) 163.7 1
