#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:25:18 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346610.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_4346610
loop_
_publ_author_name
'Zhang, Yan'
'Guo, Zhen'
'Xie, Shuang'
'Li, Hui-Li'
'Zhu, Wen-Hua'
'Liu, Li'
'Dong, Xun-Qing'
'He, Wei-Xun'
'Ren, Jin-Chao'
'Liu, Ling-Zhi'
'Powell, Annie K.'
_publ_section_title
;
 Tuning the Origin of Magnetic Relaxation by Substituting the 3d or
 Rare-Earth Ions into Three Isostructural Cyano-Bridged 3d-4f
 Heterodinuclear Compounds.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10316
_journal_page_last               10322
_journal_paper_doi               10.1021/acs.inorgchem.5b01763
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C9 H15 Dy0.5 Fe0.5 N4 O4'
_chemical_formula_weight         352.42
_chemical_name_common            '[DyFe(CN)6](hep)2(H2O)4,13apr16a'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 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                 109.5610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2008(14)
_cell_length_b                   12.9492(12)
_cell_length_c                   15.2936(14)
_cell_measurement_reflns_used    7103
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.19
_cell_volume                     2650.0(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'omega scans'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9822
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    3.401
_exptl_absorpt_correction_T_max  0.4494
_exptl_absorpt_correction_T_min  0.4186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.674
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00291(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3322
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0181
_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)+(0.0312P)²+3.2926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                3119
_reflns_number_total             3322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01763_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C9 H15 Dy0.50 Fe0.50 N4 O4'
_cod_database_code               4346610
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Dy1 Dy 0.0000 0.820588(8) 0.7500 0.01696(6) Uani 1 2 d S
Fe1 Fe 0.0000 1.24794(3) 0.7500 0.01641(8) Uani 1 2 d S
C1 C 0.0000 1.0979(2) 0.7500 0.0237(5) Uani 1 2 d S
C2 C 0.00161(15) 1.24604(15) 0.62373(14) 0.0250(4) Uani 1 1 d .
C3 C -0.14488(16) 1.25398(16) 0.70422(15) 0.0276(4) Uani 1 1 d .
C4 C 0.0000 1.3965(2) 0.7500 0.0275(6) Uani 1 2 d S
C5 C -0.21385(16) 0.93623(16) 0.61206(15) 0.0280(4) Uani 1 1 d .
C6 C -0.3021(2) 0.9569(3) 0.6409(2) 0.0573(8) Uani 1 1 d .
H6A H -0.3399 0.8941 0.6389 0.069 Uiso 1 1 calc R
H6B H -0.2814 0.9845 0.7035 0.069 Uiso 1 1 calc R
C7 C -0.3621(3) 1.0324(3) 0.5747(3) 0.0786(13) Uani 1 1 d .
H7A H -0.3761 1.0915 0.6074 0.094 Uiso 1 1 calc R
H7B H -0.4251 1.0019 0.5375 0.094 Uiso 1 1 calc R
C8 C -0.3043(2) 1.0652(2) 0.5144(2) 0.0489(7) Uani 1 1 d .
H8A H -0.3429 1.0554 0.4494 0.059 Uiso 1 1 calc R
H8B H -0.2849 1.1372 0.5247 0.059 Uiso 1 1 calc R
C9 C -0.1411(2) 0.9995(2) 0.49872(19) 0.0441(6) Uani 1 1 d .
H9A H -0.0836 0.9596 0.5355 0.053 Uiso 1 1 calc R
H9B H -0.1194 1.0701 0.4962 0.053 Uiso 1 1 calc R
C10 C -0.1798(2) 0.9560(2) 0.4019(2) 0.0505(7) Uani 1 1 d .
H10A H -0.2347 0.9982 0.3639 0.061 Uiso 1 1 calc R
H10B H -0.1272 0.9576 0.3747 0.061 Uiso 1 1 calc R
H22 H -0.040(2) 0.786(3) 0.9217(15) 0.060(10) Uiso 1 1 d D
H32 H -0.071(2) 0.6055(17) 0.693(2) 0.081(12) Uiso 1 1 d D
H21 H -0.1395(13) 0.797(2) 0.846(2) 0.054(9) Uiso 1 1 d D
H31 H -0.1598(14) 0.672(2) 0.646(2) 0.062(11) Uiso 1 1 d D
H4 H -0.156(3) 0.812(3) 0.419(4) 0.109(19) Uiso 1 1 d D
N1 N 0.0000 1.0101(2) 0.7500 0.0353(6) Uani 1 2 d S
N2 N 0.00460(17) 1.24269(18) 0.54971(14) 0.0399(5) Uani 1 1 d .
N3 N -0.22929(15) 1.2631(2) 0.67845(17) 0.0483(6) Uani 1 1 d .
N4 N 0.0000 1.4851(2) 0.7500 0.0504(9) Uani 1 2 d S
N5 N -0.21616(15) 0.99747(15) 0.54293(13) 0.0322(4) Uani 1 1 d .
O1 O -0.14745(12) 0.87093(13) 0.64769(12) 0.0385(4) Uani 1 1 d .
O2 O -0.07351(12) 0.80840(13) 0.86288(11) 0.0317(3) Uani 1 1 d D
O3 O -0.09066(15) 0.67413(12) 0.67986(17) 0.0494(6) Uani 1 1 d D
O4 O -0.21300(16) 0.85337(19) 0.40313(18) 0.0597(6) Uani 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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
O1 Dy1 O1 146.32(9) . 2_556
O1 Dy1 O2 92.78(7) . 2_556
O1 Dy1 O2 89.50(6) 2_556 2_556
O1 Dy1 O2 89.50(6) . .
O1 Dy1 O2 92.78(7) 2_556 .
O2 Dy1 O2 172.14(9) 2_556 .
O1 Dy1 O3 71.04(6) . .
O1 Dy1 O3 142.59(6) 2_556 .
O2 Dy1 O3 85.34(8) 2_556 .
O2 Dy1 O3 88.29(8) . .
O1 Dy1 O3 142.59(6) . 2_556
O1 Dy1 O3 71.04(6) 2_556 2_556
O2 Dy1 O3 88.29(8) 2_556 2_556
O2 Dy1 O3 85.34(8) . 2_556
O3 Dy1 O3 71.78(9) . 2_556
O1 Dy1 N1 73.16(4) . .
O1 Dy1 N1 73.16(4) 2_556 .
O2 Dy1 N1 93.93(4) 2_556 .
O2 Dy1 N1 93.93(4) . .
O3 Dy1 N1 144.11(5) . .
O3 Dy1 N1 144.11(5) 2_556 .
C4 Fe1 C2 90.72(6) . .
C4 Fe1 C2 90.72(6) . 2_556
C2 Fe1 C2 178.55(12) . 2_556
C4 Fe1 C3 87.69(6) . 2_556
C2 Fe1 C3 89.73(9) . 2_556
C2 Fe1 C3 90.33(9) 2_556 2_556
C4 Fe1 C3 87.69(6) . .
C2 Fe1 C3 90.33(9) . .
C2 Fe1 C3 89.73(9) 2_556 .
C3 Fe1 C3 175.38(13) 2_556 .
C4 Fe1 C1 180.000(2) . .
C2 Fe1 C1 89.28(6) . .
C2 Fe1 C1 89.28(6) 2_556 .
C3 Fe1 C1 92.31(6) 2_556 .
C3 Fe1 C1 92.31(6) . .
N1 C1 Fe1 180.000(1) . .
N2 C2 Fe1 178.0(2) . .
N3 C3 Fe1 176.3(2) . .
N4 C4 Fe1 180.000(1) . .
O1 C5 N5 124.9(2) . .
O1 C5 C6 125.6(2) . .
N5 C5 C6 109.5(2) . .
C7 C6 C5 105.6(3) . .
C7 C6 H6A 110.6 . .
C5 C6 H6A 110.6 . .
C7 C6 H6B 110.6 . .
C5 C6 H6B 110.6 . .
H6A C6 H6B 108.8 . .
C6 C7 C8 107.8(3) . .
C6 C7 H7A 110.1 . .
C8 C7 H7A 110.1 . .
C6 C7 H7B 110.1 . .
C8 C7 H7B 110.1 . .
H7A C7 H7B 108.5 . .
N5 C8 C7 103.7(2) . .
N5 C8 H8A 111.0 . .
C7 C8 H8A 111.0 . .
N5 C8 H8B 111.0 . .
C7 C8 H8B 111.0 . .
H8A C8 H8B 109.0 . .
N5 C9 C10 111.8(2) . .
N5 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
N5 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 107.9 . .
O4 C10 C9 110.7(3) . .
O4 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
O4 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
C1 N1 Dy1 180.000(1) . .
C5 N5 C9 124.4(2) . .
C5 N5 C8 112.9(2) . .
C9 N5 C8 122.7(2) . .
C5 O1 Dy1 153.02(16) . .
Dy1 O2 H22 123(2) . .
Dy1 O2 H21 119(2) . .
H22 O2 H21 113(2) . .
Dy1 O3 H32 127(2) . .
Dy1 O3 H31 125.5(18) . .
H32 O3 H31 106(2) . .
C10 O4 H4 106(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.2503(16) .
Dy1 O1 2.2503(16) 2_556
Dy1 O2 2.3026(15) 2_556
Dy1 O2 2.3026(15) .
Dy1 O3 2.3410(16) .
Dy1 O3 2.3410(16) 2_556
Dy1 N1 2.454(3) .
Fe1 C4 1.923(3) .
Fe1 C2 1.939(2) .
Fe1 C2 1.939(2) 2_556
Fe1 C3 1.940(2) 2_556
Fe1 C3 1.940(2) .
Fe1 C1 1.943(3) .
C1 N1 1.136(4) .
C2 N2 1.148(3) .
C3 N3 1.136(3) .
C4 N4 1.147(4) .
C5 O1 1.248(3) .
C5 N5 1.313(3) .
C5 C6 1.486(4) .
C6 C7 1.459(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.488(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N5 1.469(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N5 1.441(3) .
C9 C10 1.505(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O4 1.412(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
O2 H22 0.913(17) .
O2 H21 0.896(17) .
O3 H32 0.932(18) .
O3 H31 0.945(18) .
O4 H4 0.934(19) .
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
O2 H21 N3 0.896(17) 1.828(18) 2.720(3) 174(3) 4_446
O2 H22 N2 0.913(17) 1.88(2) 2.777(3) 166(3) 6_576
O3 H31 O4 0.945(18) 1.741(19) 2.673(3) 168(3) 7_466
O3 H32 N4 0.932(18) 1.904(18) 2.807(3) 162(3) 1_545
O4 H4 N2 0.934(19) 2.16(2) 3.065(3) 163(4) 5_576
