#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:25:00 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180504 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/73/7217356.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_7217356
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 N Nd O9 S3'
_chemical_formula_weight         565.73
_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                77.261(3)
_cell_angle_beta                 68.453(5)
_cell_angle_gamma                78.843(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1400(5)
_cell_length_b                   11.1538(3)
_cell_length_c                   11.2716(6)
_cell_measurement_reflns_used    5249
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.2214
_cell_measurement_theta_min      2.9363
_cell_volume                     1034.43(9)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       11
_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            9205
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_T_max  0.4349
_exptl_absorpt_correction_T_min  0.3948
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         2.611
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0345P)²+1.2392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                3713
_reflns_number_total             4058
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7215849
_cod_data_source_file            c4ce00573b2.cif
_cod_data_source_block           compound2
_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        1034.43(8)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7217356
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
Nd1 Nd 0.73063(2) 0.017910(18) 0.019351(19) 0.02322(8) Uani 1 1 d .
S1 S 0.69499(13) 0.11981(10) 0.49523(10) 0.0336(2) Uani 1 1 d .
O1 O 0.4287(3) 0.0720(3) 0.7528(3) 0.0377(7) Uani 1 1 d .
O1W O 0.5361(4) 0.2073(3) 0.0631(3) 0.0437(8) Uani 1 1 d .
N1 N 0.5730(5) -0.4957(4) -0.3275(5) 0.0534(11) Uani 1 1 d .
C1 C 0.5575(4) 0.0729(3) 0.7665(4) 0.0239(7) Uani 1 1 d .
S2 S 0.91645(14) -0.26390(10) 0.43742(11) 0.0397(3) Uani 1 1 d .
O2 O 0.5703(3) 0.0464(3) 0.8781(2) 0.0298(6) Uani 1 1 d .
O2W O 0.7803(3) 0.1323(3) 0.1640(3) 0.0392(7) Uani 1 1 d .
C2 C 0.7062(4) 0.1012(4) 0.6534(4) 0.0272(8) Uani 1 1 d .
H2A H 0.7902 0.0350 0.6604 0.033 Uiso 1 1 calc R
H2B H 0.7371 0.1767 0.6615 0.033 Uiso 1 1 calc R
S3 S 0.8486(2) -0.44608(13) -0.12460(19) 0.0692(4) Uani 1 1 d .
O3 O 0.9416(4) -0.1040(3) 0.0940(3) 0.0394(7) Uani 1 1 d .
C3 C 0.7114(5) -0.0412(4) 0.4816(4) 0.0339(9) Uani 1 1 d .
H3A H 0.6461 -0.0852 0.5622 0.041 Uiso 1 1 calc R
H3B H 0.6729 -0.0470 0.4138 0.041 Uiso 1 1 calc R
O4 O 1.1443(3) -0.1830(3) 0.1578(3) 0.0344(6) Uani 1 1 d .
C4 C 0.8828(5) -0.1015(4) 0.4506(4) 0.0327(9) Uani 1 1 d .
H4A H 0.9208 -0.0920 0.5175 0.039 Uiso 1 1 calc R
H4B H 0.9463 -0.0567 0.3697 0.039 Uiso 1 1 calc R
O5 O 0.9149(3) -0.0964(2) -0.1655(3) 0.0312(6) Uani 1 1 d .
C5 C 0.8944(5) -0.2578(4) 0.2834(4) 0.0340(9) Uani 1 1 d .
H5A H 0.9160 -0.3413 0.2641 0.041 Uiso 1 1 calc R
H5B H 0.7851 -0.2275 0.2907 0.041 Uiso 1 1 calc R
O6 O 0.7335(3) -0.2042(2) -0.0155(3) 0.0345(6) Uani 1 1 d .
C6 C 1.0009(4) -0.1770(3) 0.1718(4) 0.0254(8) Uani 1 1 d .
O7 O 0.4154(6) -0.3433(4) -0.2229(5) 0.0824(15) Uani 1 1 d .
C7 C 0.9127(7) -0.4864(6) 0.0179(7) 0.0740(18) Uani 1 1 d .
H7A H 0.8755 -0.4182 0.0664 0.089 Uiso 1 1 calc R
H7B H 0.8646 -0.5583 0.0734 0.089 Uiso 1 1 calc R
C8 C 0.9166(7) -0.3008(4) -0.1972(5) 0.0549(13) Uani 1 1 d .
H8A H 1.0308 -0.3120 -0.2193 0.066 Uiso 1 1 calc R
H8B H 0.8945 -0.2754 -0.2776 0.066 Uiso 1 1 calc R
C9 C 0.8488(5) -0.1946(4) -0.1195(4) 0.0302(9) Uani 1 1 d .
C10 C 0.5093(7) -0.3814(5) -0.3226(7) 0.0592(15) Uani 1 1 d .
H10A H 0.5359 -0.3244 -0.3986 0.071 Uiso 1 1 calc R
C11 C 0.5443(10) -0.5886(6) -0.2112(7) 0.101(3) Uani 1 1 d .
H11A H 0.4745 -0.5511 -0.1382 0.151 Uiso 1 1 calc R
H11B H 0.6430 -0.6224 -0.1979 0.151 Uiso 1 1 calc R
H11C H 0.4964 -0.6537 -0.2207 0.151 Uiso 1 1 calc R
C12 C 0.6802(9) -0.5348(6) -0.4481(7) 0.084(2) Uani 1 1 d .
H12A H 0.6898 -0.4656 -0.5172 0.125 Uiso 1 1 calc R
H12B H 0.6389 -0.5990 -0.4662 0.125 Uiso 1 1 calc R
H12C H 0.7825 -0.5658 -0.4405 0.125 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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
O3 Nd1 O2 148.59(10) . 1_554
O3 Nd1 O2W 71.60(10) . .
O2 Nd1 O2W 139.51(9) 1_554 .
O3 Nd1 O4 106.39(9) . 2_755
O2 Nd1 O4 78.20(9) 1_554 2_755
O2W Nd1 O4 85.28(10) . 2_755
O3 Nd1 O1W 138.87(10) . .
O2 Nd1 O1W 72.53(10) 1_554 .
O2W Nd1 O1W 67.68(10) . .
O4 Nd1 O1W 76.15(11) 2_755 .
O3 Nd1 O1 79.37(10) . 2_656
O2 Nd1 O1 109.43(8) 1_554 2_656
O2W Nd1 O1 74.14(10) . 2_656
O4 Nd1 O1 155.82(11) 2_755 2_656
O1W Nd1 O1 84.23(11) . 2_656
O3 Nd1 O5 73.81(9) . .
O2 Nd1 O5 77.71(9) 1_554 .
O2W Nd1 O5 132.93(9) . .
O4 Nd1 O5 74.91(9) 2_755 .
O1W Nd1 O5 141.91(10) . .
O1 Nd1 O5 128.67(10) 2_656 .
O3 Nd1 O6 75.83(10) . .
O2 Nd1 O6 76.02(9) 1_554 .
O2W Nd1 O6 141.81(10) . .
O4 Nd1 O6 123.32(10) 2_755 .
O1W Nd1 O6 138.08(9) . .
O1 Nd1 O6 80.80(10) 2_656 .
O5 Nd1 O6 50.74(9) . .
O3 Nd1 O2 120.77(9) . 2_656
O2 Nd1 O2 60.57(10) 1_554 2_656
O2W Nd1 O2 110.76(9) . 2_656
O4 Nd1 O2 132.76(8) 2_755 2_656
O1W Nd1 O2 70.53(9) . 2_656
O1 Nd1 O2 48.86(8) 2_656 2_656
O5 Nd1 O2 114.06(8) . 2_656
O6 Nd1 O2 70.13(9) . 2_656
O3 Nd1 C9 73.18(10) . .
O2 Nd1 C9 75.42(10) 1_554 .
O2W Nd1 C9 144.32(10) . .
O4 Nd1 C9 99.31(11) 2_755 .
O1W Nd1 C9 147.88(10) . .
O1 Nd1 C9 104.80(11) 2_656 .
O5 Nd1 C9 25.49(10) . .
O6 Nd1 C9 25.25(10) . .
O2 Nd1 C9 92.04(10) 2_656 .
O3 Nd1 C1 100.77(10) . 2_656
O2 Nd1 C1 85.48(9) 1_554 2_656
O2W Nd1 C1 91.15(10) . 2_656
O4 Nd1 C1 149.86(9) 2_755 2_656
O1W Nd1 C1 74.83(10) . 2_656
O1 Nd1 C1 24.00(9) 2_656 2_656
O5 Nd1 C1 126.21(9) . 2_656
O6 Nd1 C1 75.74(9) . 2_656
O2 Nd1 C1 24.96(9) 2_656 2_656
C9 Nd1 C1 100.87(11) . 2_656
C2 S1 C3 99.53(19) . .
C1 O1 Nd1 100.2(2) . 2_656
C10 N1 C11 121.0(6) . .
C10 N1 C12 121.5(5) . .
C11 N1 C12 117.4(5) . .
O1 C1 O2 120.6(3) . .
O1 C1 C2 122.6(3) . .
O2 C1 C2 116.7(3) . .
O1 C1 Nd1 55.78(19) . 2_656
O2 C1 Nd1 65.21(19) . 2_656
C2 C1 Nd1 172.1(3) . 2_656
C5 S2 C4 101.58(19) . .
C1 O2 Nd1 150.5(2) . 1_556
C1 O2 Nd1 89.8(2) . 2_656
Nd1 O2 Nd1 119.43(10) 1_556 2_656
C1 C2 S1 116.9(3) . .
C8 S3 C7 102.5(3) . .
C6 O3 Nd1 156.4(3) . .
C4 C3 S1 111.0(3) . .
C6 O4 Nd1 110.3(2) . 2_755
C3 C4 S2 115.8(3) . .
C9 O5 Nd1 94.1(2) . .
C6 C5 S2 114.6(3) . .
C9 O6 Nd1 93.3(2) . .
O4 C6 O3 121.3(4) . .
O4 C6 C5 120.3(3) . .
O3 C6 C5 118.4(3) . .
C7 C7 S3 112.4(7) 2_745 .
C9 C8 S3 117.7(4) . .
O6 C9 O5 121.9(4) . .
O6 C9 C8 121.6(4) . .
O5 C9 C8 116.5(4) . .
O6 C9 Nd1 61.5(2) . .
O5 C9 Nd1 60.4(2) . .
C8 C9 Nd1 177.0(3) . .
O7 C10 N1 124.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O3 2.439(3) .
Nd1 O2 2.468(3) 1_554
Nd1 O2W 2.486(3) .
Nd1 O4 2.491(3) 2_755
Nd1 O1W 2.496(3) .
Nd1 O1 2.531(3) 2_656
Nd1 O5 2.563(3) .
Nd1 O6 2.586(3) .
Nd1 O2 2.735(3) 2_656
Nd1 C9 2.939(4) .
Nd1 C1 3.012(4) 2_656
S1 C2 1.787(4) .
S1 C3 1.809(4) .
O1 C1 1.245(4) .
O1 Nd1 2.531(3) 2_656
N1 C10 1.299(6) .
N1 C11 1.454(8) .
N1 C12 1.454(8) .
C1 O2 1.271(4) .
C1 C2 1.513(5) .
C1 Nd1 3.012(4) 2_656
S2 C5 1.805(4) .
S2 C4 1.807(4) .
O2 Nd1 2.468(3) 1_556
O2 Nd1 2.735(3) 2_656
S3 C8 1.764(5) .
S3 C7 1.842(7) .
O3 C6 1.261(5) .
C3 C4 1.524(6) .
O4 C6 1.251(4) .
O4 Nd1 2.491(3) 2_755
O5 C9 1.268(5) .
C5 C6 1.511(5) .
O6 C9 1.256(5) .
O7 C10 1.241(7) .
C7 C7 1.482(12) 2_745
C8 C9 1.526(6) .
