#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:21:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179661 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/14/4511494.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_4511494
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)(H2O)3Co(CN)6.H2O
_chemical_formula_sum            'C9 H15 Co N7 O5 Sm'
_chemical_formula_weight         510.56
_chemical_melting_point          ?
_chemical_name_common            Sm(DMF)(H2O)3Co(CN)6.H2O
_chemical_name_systematic        Sm(DMF)(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                78.759(2)
_cell_angle_beta                 85.256(2)
_cell_angle_gamma                79.314(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5205(10)
_cell_length_b                   9.0527(12)
_cell_length_c                   12.9486(17)
_cell_measurement_temperature    293(2)
_cell_volume                     848.65(19)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.1391
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4470
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    4.436
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.601395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens Smart CCD)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.269
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.272
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                2119
_reflns_number_total             2957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060199csi20060406_060643.cif
_cod_data_source_block           2
_cod_depositor_comments
;
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_sg_symbol_H-M      P-1
_cod_database_code               4511494
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 0.17568(4) 0.73528(3) 0.19630(2) 0.01684(7) Uani 1 1 d .
Co1 Co -0.22649(9) 1.27785(7) 0.22060(5) 0.0157(2) Uani 1 1 d .
C1 C -0.2271(7) 1.3208(6) 0.0737(4) 0.0232(16) Uani 1 1 d .
C2 C -0.3728(8) 1.1255(7) 0.2201(4) 0.0318(18) Uani 1 1 d .
C3 C -0.2297(7) 1.2373(6) 0.3700(4) 0.0238(16) Uani 1 1 d .
C4 C -0.0729(7) 1.4225(6) 0.2166(4) 0.0192(15) Uani 1 1 d .
C5 C -0.4356(7) 1.4297(6) 0.2238(4) 0.0216(16) Uani 1 1 d .
C6 C -0.0254(7) 1.1222(6) 0.2125(4) 0.0219(16) Uani 1 1 d .
N1 N -0.2246(6) 1.3432(5) -0.0172(4) 0.0281(14) Uani 1 1 d .
N2 N -0.4503(7) 1.0304(5) 0.2179(4) 0.0429(16) Uani 1 1 d .
N3 N -0.2377(7) 1.2125(5) 0.4591(4) 0.0357(16) Uani 1 1 d .
N4 N 0.0253(6) 1.5049(5) 0.2117(4) 0.0282(14) Uani 1 1 d .
N5 N -0.5686(6) 1.5203(5) 0.2211(3) 0.0288(15) Uani 1 1 d .
N6 N 0.0835(6) 1.0200(5) 0.2025(4) 0.0257(14) Uani 1 1 d .
O11 O -0.0260(5) 0.7340(4) 0.3411(3) 0.0343(12) Uani 1 1 d .
C11 C -0.0980(7) 0.8004(6) 0.4152(4) 0.0275(16) Uani 1 1 d U
H11A H -0.0702 0.8953 0.4183 0.033 Uiso 1 1 calc R
N11 N -0.2084(6) 0.7430(5) 0.4869(3) 0.0262(14) Uani 1 1 d .
C12 C -0.2850(9) 0.8202(7) 0.5744(5) 0.044(2) Uani 1 1 d U
H12A H -0.2444 0.9165 0.5661 0.066 Uiso 1 1 calc R
H12B H -0.2458 0.7573 0.6399 0.066 Uiso 1 1 calc R
H12C H -0.4148 0.8372 0.5744 0.066 Uiso 1 1 calc R
C13 C -0.2597(8) 0.5958(6) 0.4886(5) 0.042(2) Uani 1 1 d .
H13A H -0.2036 0.5547 0.4285 0.063 Uiso 1 1 calc R
H13B H -0.3890 0.6082 0.4863 0.063 Uiso 1 1 calc R
H13C H -0.2205 0.5270 0.5520 0.063 Uiso 1 1 calc R
O1W O 0.3527(5) 0.7879(4) 0.3308(3) 0.0333(12) Uani 1 1 d .
H1WA H 0.4588 0.7477 0.3232 0.050 Uiso 1 1 calc R
O2W O -0.0975(5) 0.8448(5) 0.0991(3) 0.0505(14) Uani 1 1 d .
H2WA H -0.1245 0.7807 0.0691 0.076 Uiso 1 1 calc R
O3W O 0.4116(5) 0.8602(4) 0.0934(3) 0.0318(12) Uani 1 1 d .
H3WA H 0.4809 0.7981 0.0642 0.048 Uiso 1 1 calc R
O4W O 0.7014(6) 0.7194(4) -0.0301(3) 0.0489(15) Uani 1 1 d D
H4WA H 0.723(9) 0.6331(6) -0.0439(11) 0.07(2) 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
O11 Sm1 O3W 145.70(14) . .
O11 Sm1 O1W 77.09(14) . .
O3W Sm1 O1W 76.58(13) . .
O11 Sm1 O2W 83.14(14) . .
O3W Sm1 O2W 104.01(13) . .
O1W Sm1 O2W 140.45(13) . .
O11 Sm1 N5 112.79(13) . 1_645
O3W Sm1 N5 80.83(13) . 1_645
O1W Sm1 N5 74.96(14) . 1_645
O2W Sm1 N5 144.60(16) . 1_645
O11 Sm1 N4 72.63(15) . 1_545
O3W Sm1 N4 141.50(14) . 1_545
O1W Sm1 N4 125.76(13) . 1_545
O2W Sm1 N4 78.51(14) . 1_545
N5 Sm1 N4 76.88(15) 1_645 1_545
O11 Sm1 N1 141.83(15) . 2_575
O3W Sm1 N1 70.43(14) . 2_575
O1W Sm1 N1 139.21(14) . 2_575
O2W Sm1 N1 72.33(14) . 2_575
N5 Sm1 N1 76.68(14) 1_645 2_575
N4 Sm1 N1 74.10(15) 1_545 2_575
O11 Sm1 N6 77.55(13) . .
O3W Sm1 N6 74.05(13) . .
O1W Sm1 N6 73.15(13) . .
O2W Sm1 N6 69.29(14) . .
N5 Sm1 N6 143.04(15) 1_645 .
N4 Sm1 N6 138.16(14) 1_545 .
N1 Sm1 N6 118.04(14) 2_575 .
C1 Co1 C6 89.5(2) . .
C1 Co1 C4 89.8(2) . .
C6 Co1 C4 90.9(2) . .
C1 Co1 C5 88.5(2) . .
C6 Co1 C5 176.8(3) . .
C4 Co1 C5 91.6(2) . .
C1 Co1 C3 178.9(2) . .
C6 Co1 C3 91.6(2) . .
C4 Co1 C3 90.2(2) . .
C5 Co1 C3 90.4(2) . .
C1 Co1 C2 88.6(2) . .
C6 Co1 C2 86.5(2) . .
C4 Co1 C2 177.0(2) . .
C5 Co1 C2 90.9(2) . .
C3 Co1 C2 91.5(2) . .
N1 C1 Co1 178.0(5) . .
N2 C2 Co1 176.0(5) . .
N3 C3 Co1 177.6(5) . .
N4 C4 Co1 176.7(5) . .
N5 C5 Co1 176.0(5) . .
N6 C6 Co1 172.1(5) . .
C1 N1 Sm1 154.3(4) . 2_575
C4 N4 Sm1 166.3(4) . 1_565
C5 N5 Sm1 171.6(4) . 1_465
C6 N6 Sm1 150.1(4) . .
C11 O11 Sm1 147.5(4) . .
O11 C11 N11 123.2(5) . .
O11 C11 H11A 118.4 . .
N11 C11 H11A 118.4 . .
C11 N11 C13 122.3(5) . .
C11 N11 C12 122.0(5) . .
C13 N11 C12 115.6(5) . .
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 . .
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 O11 2.311(4) .
Sm1 O3W 2.442(4) .
Sm1 O1W 2.444(4) .
Sm1 O2W 2.444(4) .
Sm1 N5 2.462(4) 1_645
Sm1 N4 2.518(5) 1_545
Sm1 N1 2.534(5) 2_575
Sm1 N6 2.557(4) .
Co1 C1 1.866(5) .
Co1 C6 1.877(5) .
Co1 C4 1.891(5) .
Co1 C5 1.890(5) .
Co1 C3 1.897(5) .
Co1 C2 1.919(6) .
C1 N1 1.154(7) .
C2 N2 1.130(8) .
C3 N3 1.129(7) .
C4 N4 1.134(7) .
C5 N5 1.168(6) .
C6 N6 1.137(6) .
N1 Sm1 2.534(5) 2_575
N4 Sm1 2.518(5) 1_565
N5 Sm1 2.462(4) 1_465
O11 C11 1.262(7) .
C11 N11 1.291(7) .
C11 H11A 0.9300 .
N11 C13 1.450(7) .
N11 C12 1.468(8) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
O1W H1WA 0.8200 .
O2W H2WA 0.8200 .
O3W H3WA 0.8200 .
O4W O4W 0.000(12) 1
O4W H4WA 0.819(7) .
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
O2W H2WA O4W 0.82 2.12 2.858(6) 149.5 1_455
O2W H2WA N1 0.82 2.74 2.939(6) 95.8 2_575
O3W H3WA O4W 0.82 2.08 2.850(5) 156.9 1
