#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:25:00 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180504 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/73/7217357.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_7217357
loop_
_publ_author_name
'Zhuang, Gui-lin'
'Tan, Li'
'Chen, Wu-lin'
'Bai, Jia-qi'
'Zhong, Xing'
'Wang, Jian-guo'
_publ_section_title
;
 Synthesis, properties, and magnetism--structure relationship of
 lanthanide-based metal--organic frameworks with (ethylenedithio)acetic
 acid
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              6963
_journal_paper_doi               10.1039/C4CE00573B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C12 H23 Eu N O9 S3'
_chemical_formula_weight         573.45
_chemical_name_systematic
; 
 ? 
;
_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                77.156(6)
_cell_angle_beta                 68.195(6)
_cell_angle_gamma                78.350(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1686(5)
_cell_length_b                   11.1145(7)
_cell_length_c                   11.1899(8)
_cell_measurement_reflns_used    3365
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.2133
_cell_measurement_theta_min      2.8606
_cell_volume                     1023.21(12)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8719
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    3.413
_exptl_absorpt_correction_T_max  0.6285
_exptl_absorpt_correction_T_min  0.4825
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.356
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0410
_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)+(0.0292P)²+1.3714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                3331
_reflns_number_total             4017
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7215850
_cod_data_source_file            c4ce00573b2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/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 
;
_cod_original_cell_volume        1023.21(11)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7217357
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
Eu1 Eu 0.72641(4) 0.51635(3) 0.52012(3) 0.02467(11) Uani 1 1 d .
S1 S 0.0778(2) 0.76299(16) 1.06503(17) 0.0409(4) Uani 1 1 d .
O1 O -0.1381(5) 0.6744(4) 1.3489(4) 0.0354(10) Uani 1 1 d .
O1W O 0.5379(5) 0.7043(4) 0.5619(5) 0.0397(11) Uani 1 1 d .
C1 C 0.0055(7) 0.6736(5) 1.3319(6) 0.0262(13) Uani 1 1 d .
N1 N 0.4255(7) 0.9942(5) 0.8264(7) 0.0530(17) Uani 1 1 d .
S2 S 0.3059(2) 0.37920(15) 1.00618(16) 0.0362(4) Uani 1 1 d .
O2 O 0.0721(5) 0.6050(4) 1.4057(5) 0.0429(12) Uani 1 1 d .
O2W O 0.7818(5) 0.6299(4) 0.6593(4) 0.0365(11) Uani 1 1 d .
C2 C 0.1034(7) 0.7583(6) 1.2172(6) 0.0351(16) Uani 1 1 d .
H2A H 0.2144 0.7318 1.2065 0.042 Uiso 1 1 calc R
H2B H 0.0772 0.8421 1.2376 0.042 Uiso 1 1 calc R
S3 S 0.8485(3) 0.0555(2) 0.3754(3) 0.0720(7) Uani 1 1 d .
O3 O 0.4259(5) 0.4532(4) 0.6215(4) 0.0315(10) Uani 1 1 d .
C3 C 0.1148(7) 0.6006(6) 1.0514(6) 0.0323(15) Uani 1 1 d .
H3A H 0.0520 0.5554 1.1330 0.039 Uiso 1 1 calc R
H3B H 0.0774 0.5907 0.9841 0.039 Uiso 1 1 calc R
O4 O 0.5679(5) 0.4315(4) 0.7449(4) 0.0393(11) Uani 1 1 d .
C4 C 0.2861(7) 0.5404(6) 1.0198(7) 0.0358(15) Uani 1 1 d .
H4A H 0.3243 0.5468 1.0879 0.043 Uiso 1 1 calc R
H4B H 0.3508 0.5846 0.9383 0.043 Uiso 1 1 calc R
O5 O 0.7292(5) 0.2986(4) 0.4852(4) 0.0340(10) Uani 1 1 d .
C5 C 0.2939(7) 0.3980(6) 0.8471(6) 0.0307(14) Uani 1 1 d .
H5A H 0.2649 0.3218 0.8389 0.037 Uiso 1 1 calc R
H5B H 0.2081 0.4638 0.8414 0.037 Uiso 1 1 calc R
O6 O 0.9131(5) 0.4055(4) 0.3367(4) 0.0318(10) Uani 1 1 d .
C6 C 0.4389(7) 0.4279(5) 0.7327(6) 0.0252(13) Uani 1 1 d .
O7 O 0.5852(8) 0.8425(6) 0.7180(7) 0.086(2) Uani 1 1 d .
C7 C 0.8455(7) 0.3076(6) 0.3820(6) 0.0312(15) Uani 1 1 d .
C8 C 0.9159(10) 0.2001(6) 0.3027(8) 0.054(2) Uani 1 1 d .
H8A H 1.0300 0.1885 0.2813 0.065 Uiso 1 1 calc R
H8B H 0.8951 0.2256 0.2212 0.065 Uiso 1 1 calc R
C9 C 0.9135(9) 0.0144(9) 0.5177(9) 0.075(3) Uani 1 1 d .
H9A H 0.8768 0.0832 0.5665 0.090 Uiso 1 1 calc R
H9B H 0.8650 -0.0572 0.5742 0.090 Uiso 1 1 calc R
C10 C 0.4907(10) 0.8795(7) 0.8194(10) 0.059(2) Uani 1 1 d .
H10A H 0.4649 0.8214 0.8954 0.071 Uiso 1 1 calc R
C11 C 0.4540(14) 1.0885(9) 0.7107(11) 0.106(4) Uani 1 1 d .
H11A H 0.5251 1.0518 0.6366 0.159 Uiso 1 1 calc R
H11B H 0.5001 1.1536 0.7219 0.159 Uiso 1 1 calc R
H11C H 0.3554 1.1226 0.6970 0.159 Uiso 1 1 calc R
C12 C 0.3184(11) 1.0324(8) 0.9488(10) 0.082(3) Uani 1 1 d .
H12A H 0.3109 0.9625 1.0180 0.123 Uiso 1 1 calc R
H12B H 0.2154 1.0625 0.9423 0.123 Uiso 1 1 calc R
H12C H 0.3581 1.0974 0.9670 0.123 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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
O2 Eu1 O3 148.29(16) 2_667 2_666
O2 Eu1 O1 103.94(15) 2_667 1_654
O3 Eu1 O1 80.30(13) 2_666 1_654
O2 Eu1 O1W 139.02(16) 2_667 .
O3 Eu1 O1W 72.68(14) 2_666 .
O1 Eu1 O1W 77.56(15) 1_654 .
O2 Eu1 O2W 71.27(15) 2_667 .
O3 Eu1 O2W 139.88(14) 2_666 .
O1 Eu1 O2W 82.40(15) 1_654 .
O1W Eu1 O2W 68.35(14) . .
O2 Eu1 O4 79.44(15) 2_667 .
O3 Eu1 O4 110.03(13) 2_666 .
O1 Eu1 O4 155.09(16) 1_654 .
O1W Eu1 O4 83.93(16) . .
O2W Eu1 O4 75.30(15) . .
O2 Eu1 O6 73.32(15) 2_667 .
O3 Eu1 O6 78.11(14) 2_666 .
O1 Eu1 O6 73.37(14) 1_654 .
O1W Eu1 O6 141.61(15) . .
O2W Eu1 O6 130.17(13) . .
O4 Eu1 O6 130.11(14) . .
O2 Eu1 O5 75.55(15) 2_667 .
O3 Eu1 O5 76.14(14) 2_666 .
O1 Eu1 O5 123.44(15) 1_654 .
O1W Eu1 O5 138.30(13) . .
O2W Eu1 O5 142.24(14) . .
O4 Eu1 O5 81.44(15) . .
O6 Eu1 O5 51.87(13) . .
O2 Eu1 O3 120.32(14) 2_667 .
O3 Eu1 O3 61.03(15) 2_666 .
O1 Eu1 O3 135.65(12) 1_654 .
O1W Eu1 O3 71.14(14) . .
O2W Eu1 O3 112.82(13) . .
O4 Eu1 O3 49.01(12) . .
O6 Eu1 O3 115.00(13) . .
O5 Eu1 O3 69.79(13) . .
O2 Eu1 C7 72.75(16) 2_667 .
O3 Eu1 C7 75.54(15) 2_666 .
O1 Eu1 C7 98.71(17) 1_654 .
O1W Eu1 C7 148.19(15) . .
O2W Eu1 C7 143.12(15) . .
O4 Eu1 C7 105.76(17) . .
O6 Eu1 C7 26.21(15) . .
O5 Eu1 C7 25.66(15) . .
O3 Eu1 C7 92.17(16) . .
O2 Eu1 C6 100.59(16) 2_667 .
O3 Eu1 C6 85.87(15) 2_666 .
O1 Eu1 C6 152.06(15) 1_654 .
O1W Eu1 C6 75.18(15) . .
O2W Eu1 C6 93.09(15) . .
O4 Eu1 C6 24.17(14) . .
O6 Eu1 C6 127.28(14) . .
O5 Eu1 C6 75.63(15) . .
O3 Eu1 C6 24.91(13) . .
C7 Eu1 C6 101.18(17) . .
O2 Eu1 C1 83.33(15) 2_667 1_654
O3 Eu1 C1 98.59(14) 2_666 1_654
O1 Eu1 C1 20.66(13) 1_654 1_654
O1W Eu1 C1 92.10(15) . 1_654
O2W Eu1 C1 74.03(15) . 1_654
O4 Eu1 C1 148.29(14) . 1_654
O6 Eu1 C1 68.02(14) . 1_654
O5 Eu1 C1 119.62(14) . 1_654
O3 Eu1 C1 156.31(13) . 1_654
C7 Eu1 C1 94.11(17) . 1_654
C6 Eu1 C1 164.70(15) . 1_654
C2 S1 C3 101.8(3) . .
C1 O1 Eu1 116.3(4) . 1_456
O2 C1 O1 122.6(6) . .
O2 C1 C2 117.8(5) . .
O1 C1 C2 119.6(5) . .
O2 C1 Eu1 79.8(4) . 1_456
O1 C1 Eu1 43.0(3) . 1_456
C2 C1 Eu1 161.7(4) . 1_456
C10 N1 C11 120.8(8) . .
C10 N1 C12 121.8(8) . .
C11 N1 C12 117.4(7) . .
C5 S2 C4 99.2(3) . .
C1 O2 Eu1 160.4(4) . 2_667
C1 C2 S1 115.4(4) . .
C8 S3 C9 102.3(4) . .
C6 O3 Eu1 151.9(4) . 2_666
C6 O3 Eu1 88.9(3) . .
Eu1 O3 Eu1 118.97(15) 2_666 .
C4 C3 S1 116.2(4) . .
C6 O4 Eu1 101.7(4) . .
C3 C4 S2 111.4(4) . .
C7 O5 Eu1 93.0(4) . .
C6 C5 S2 117.4(4) . .
C7 O6 Eu1 93.1(4) . .
O4 C6 O3 120.1(5) . .
O4 C6 C5 122.5(5) . .
O3 C6 C5 117.3(5) . .
O4 C6 Eu1 54.1(3) . .
O3 C6 Eu1 66.2(3) . .
C5 C6 Eu1 172.5(4) . .
O5 C7 O6 122.1(6) . .
O5 C7 C8 121.7(6) . .
O6 C7 C8 116.2(6) . .
O5 C7 Eu1 61.4(3) . .
O6 C7 Eu1 60.7(3) . .
C8 C7 Eu1 176.9(5) . .
C7 C8 S3 117.3(6) . .
C9 C9 S3 112.9(9) 2_756 .
O7 C10 N1 124.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O2 2.357(4) 2_667
Eu1 O3 2.406(4) 2_666
Eu1 O1 2.432(4) 1_654
Eu1 O1W 2.438(4) .
Eu1 O2W 2.449(4) .
Eu1 O4 2.472(4) .
Eu1 O6 2.514(4) .
Eu1 O5 2.530(4) .
Eu1 O3 2.735(4) .
Eu1 C7 2.878(6) .
Eu1 C6 2.987(6) .
Eu1 C1 3.195(6) 1_654
S1 C2 1.791(7) .
S1 C3 1.798(6) .
O1 C1 1.257(7) .
O1 Eu1 2.432(4) 1_456
C1 O2 1.243(7) .
C1 C2 1.512(8) .
C1 Eu1 3.195(6) 1_456
N1 C10 1.300(9) .
N1 C11 1.449(10) .
N1 C12 1.453(11) .
S2 C5 1.787(6) .
S2 C4 1.799(7) .
O2 Eu1 2.357(4) 2_667
S3 C8 1.753(7) .
S3 C9 1.836(9) .
O3 C6 1.258(7) .
O3 Eu1 2.406(4) 2_666
C3 C4 1.519(8) .
O4 C6 1.249(6) .
O5 C7 1.248(8) .
C5 C6 1.497(8) .
O6 C7 1.273(7) .
O7 C10 1.242(10) .
C7 C8 1.538(9) .
C9 C9 1.470(15) 2_756
