#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:25:00 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180504 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/73/7217359.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_7217359
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            'C9 H18 La O9 S3'
_chemical_formula_weight         505.32
_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                103.465(5)
_cell_angle_beta                 95.601(4)
_cell_angle_gamma                117.312(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2735(4)
_cell_length_b                   8.6746(5)
_cell_length_c                   13.5650(7)
_cell_measurement_reflns_used    3860
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      26.3147
_cell_measurement_theta_min      2.8461
_cell_volume                     817.36(9)
_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      301(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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5700
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0290P)²+1.3561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                2965
_reflns_number_total             3204
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7215852
_cod_data_source_file            c4ce00573b2.cif
_cod_data_source_block           compound5
_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        817.36(7)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7217359
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
La1 La -1.04258(3) -1.27795(3) -0.497727(16) 0.01558(9) Uani 1 1 d .
S1 S -1.2169(3) -1.5969(2) -0.15337(11) 0.0688(6) Uani 1 1 d .
O1 O -1.2643(4) -1.5172(4) -0.4246(2) 0.0253(7) Uani 1 1 d .
O1W O -1.3518(5) -1.2655(5) -0.5006(3) 0.0270(7) Uani 1 1 d .
H1 H -1.456(9) -1.346(8) -0.524(5) 0.049(19) Uiso 1 1 d .
H2 H -1.354(9) -1.201(9) -0.454(5) 0.05(2) Uiso 1 1 d .
C1 C -1.2300(6) -1.5798(5) -0.3551(3) 0.0229(9) Uani 1 1 d .
S2 S -1.1576(4) -1.1352(2) 0.09755(11) 0.0848(7) Uani 1 1 d .
O2 O -1.1604(4) -1.6829(4) -0.3642(2) 0.0287(7) Uani 1 1 d .
O2W O -0.6996(5) -1.0248(5) -0.4254(3) 0.0355(8) Uani 1 1 d .
H3 H -0.670(8) -0.936(8) -0.435(4) 0.041(17) Uiso 1 1 d .
H4 H -0.593(9) -1.030(8) -0.405(5) 0.057(18) Uiso 1 1 d .
C2 C -1.2801(8) -1.5199(7) -0.2541(4) 0.0380(12) Uani 1 1 d .
H2A H -1.4140 -1.5657 -0.2679 0.046 Uiso 1 1 calc R
H2B H -1.2178 -1.3875 -0.2295 0.046 Uiso 1 1 calc R
S3 S -0.48379(18) -1.17854(17) -0.14107(9) 0.0335(3) Uani 1 1 d .
O3 O -0.9926(5) -0.8843(4) 0.3063(2) 0.0292(7) Uani 1 1 d .
O3W O -1.3793(5) -1.0276(6) -0.3403(3) 0.0354(8) Uiso 1 1 d .
H6 H -1.311(10) -0.928(10) -0.332(5) 0.07(2) Uiso 1 1 d .
H5 H -1.360(9) -1.033(8) -0.285(5) 0.07(2) Uiso 1 1 d .
C3 C -1.2669(10) -1.4696(8) -0.0449(4) 0.0546(16) Uani 1 1 d .
H3A H -1.3829 -1.4722 -0.0685 0.066 Uiso 1 1 calc R
H3B H -1.2817 -1.5261 0.0100 0.066 Uiso 1 1 calc R
O4 O -1.0168(4) -1.0743(4) 0.3940(2) 0.0241(6) Uani 1 1 d .
C4 C -1.1146(10) -1.2816(8) -0.0044(4) 0.0631(18) Uani 1 1 d .
H4A H -1.0931 -1.2307 -0.0615 0.076 Uiso 1 1 calc R
H4B H -1.0015 -1.2806 0.0234 0.076 Uiso 1 1 calc R
O5 O -0.8682(4) -1.3807(4) -0.3960(2) 0.0224(6) Uani 1 1 d .
C5 C -1.1117(8) -1.1981(6) 0.2083(3) 0.0354(12) Uani 1 1 d .
H5A H -1.2266 -1.2983 0.2128 0.042 Uiso 1 1 calc R
H5B H -1.0224 -1.2405 0.1998 0.042 Uiso 1 1 calc R
O6 O -0.7055(4) -1.4907(4) -0.3314(2) 0.0304(7) Uani 1 1 d .
C6 C -1.0352(6) -1.0412(5) 0.3077(3) 0.0197(8) Uani 1 1 d .
C7 C -0.7583(6) -1.3764(5) -0.3218(3) 0.0188(8) Uani 1 1 d .
C8 C -0.7046(7) -1.2323(7) -0.2180(3) 0.0315(11) Uani 1 1 d .
H8A H -0.8012 -1.2764 -0.1801 0.038 Uiso 1 1 calc R
H8B H -0.6949 -1.1226 -0.2298 0.038 Uiso 1 1 calc R
C9 C -0.4393(7) -0.9796(6) -0.0383(3) 0.0311(10) Uani 1 1 d .
H9A H -0.3092 -0.9165 -0.0007 0.037 Uiso 1 1 calc R
H9B H -0.4581 -0.8974 -0.0696 0.037 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
O5 La1 O4 144.92(9) . 1_554
O5 La1 O1 69.83(9) . .
O4 La1 O1 145.24(9) 1_554 .
O5 La1 O2W 69.98(11) . .
O4 La1 O2W 78.65(11) 1_554 .
O1 La1 O2W 132.07(11) . .
O5 La1 O3 75.27(9) . 2_335
O4 La1 O3 110.43(9) 1_554 2_335
O1 La1 O3 72.65(10) . 2_335
O2W La1 O3 72.81(11) . 2_335
O5 La1 O1W 136.06(10) . .
O4 La1 O1W 77.11(10) 1_554 .
O1 La1 O1W 69.88(10) . .
O2W La1 O1W 130.88(12) . .
O3 La1 O1W 76.70(11) 2_335 .
O5 La1 O6 119.36(9) . 2_324
O4 La1 O6 78.35(9) 1_554 2_324
O1 La1 O6 80.03(10) . 2_324
O2W La1 O6 143.89(11) . 2_324
O3 La1 O6 141.97(10) 2_335 2_324
O1W La1 O6 69.24(11) . 2_324
O5 La1 O5 70.68(10) . 2_324
O4 La1 O5 115.43(9) 1_554 2_324
O1 La1 O5 66.90(9) . 2_324
O2W La1 O5 120.90(11) . 2_324
O3 La1 O5 133.81(9) 2_335 2_324
O1W La1 O5 108.06(11) . 2_324
O6 La1 O5 49.07(9) 2_324 2_324
O5 La1 O2 83.04(9) . 2_324
O4 La1 O2 71.71(9) 1_554 2_324
O1 La1 O2 128.17(9) . 2_324
O2W La1 O2 70.37(11) . 2_324
O3 La1 O2 141.83(11) 2_335 2_324
O1W La1 O2 137.15(11) . 2_324
O6 La1 O2 76.16(10) 2_324 2_324
O5 La1 O2 62.63(9) 2_324 2_324
O5 La1 O4 113.90(9) . 2_335
O4 La1 O4 62.77(10) 1_554 2_335
O1 La1 O4 111.36(9) . 2_335
O2W La1 O4 64.26(10) . 2_335
O3 La1 O4 47.67(8) 2_335 2_335
O1W La1 O4 66.69(11) . 2_335
O6 La1 O4 125.95(8) 2_324 2_335
O5 La1 O4 174.57(8) 2_324 2_335
O2 La1 O4 119.96(9) 2_324 2_335
O5 La1 C7 95.80(10) . 2_324
O4 La1 C7 94.80(10) 1_554 2_324
O1 La1 C7 75.12(10) . 2_324
O2W La1 C7 133.96(12) . 2_324
O3 La1 C7 147.69(11) 2_335 2_324
O1W La1 C7 90.24(12) . 2_324
O6 La1 C7 24.36(9) 2_324 2_324
O5 La1 C7 25.12(9) 2_324 2_324
O2 La1 C7 64.42(10) 2_324 2_324
O4 La1 C7 150.15(9) 2_335 2_324
O5 La1 C6 92.68(10) . 2_335
O4 La1 C6 87.22(10) 1_554 2_335
O1 La1 C6 93.09(10) . 2_335
O2W La1 C6 63.97(12) . 2_335
O3 La1 C6 23.36(9) 2_335 2_335
O1W La1 C6 72.75(12) . 2_335
O6 La1 C6 141.43(10) 2_324 2_335
O5 La1 C6 157.17(9) 2_324 2_335
O2 La1 C6 132.61(10) 2_324 2_335
O4 La1 C6 24.59(9) 2_335 2_335
C7 La1 C6 162.01(11) 2_324 2_335
C2 S1 C3 99.2(3) . .
C1 O1 La1 130.3(3) . .
O2 C1 O1 125.6(4) . .
O2 C1 C2 120.3(4) . .
O1 C1 C2 114.1(4) . .
C5 S2 C4 101.9(3) . .
C1 O2 La1 126.2(3) . 2_324
C1 C2 S1 113.7(3) . .
C9 S3 C8 99.7(2) . .
C6 O3 La1 101.8(2) . 2_335
C4 C3 S1 109.8(5) . .
C6 O4 La1 153.9(3) . 1_556
C6 O4 La1 88.1(2) . 2_335
La1 O4 La1 117.23(10) 1_556 2_335
C3 C4 S2 113.9(5) . .
C7 O5 La1 159.4(3) . .
C7 O5 La1 91.3(2) . 2_324
La1 O5 La1 109.32(10) . 2_324
C6 C5 S2 111.9(3) . .
C7 O6 La1 95.5(2) . 2_324
O3 C6 O4 121.0(4) . .
O3 C6 C5 121.2(4) . .
O4 C6 C5 117.9(4) . .
O3 C6 La1 54.8(2) . 2_335
O4 C6 La1 67.3(2) . 2_335
C5 C6 La1 167.8(3) . 2_335
O6 C7 O5 122.1(4) . .
O6 C7 C8 121.1(4) . .
O5 C7 C8 116.7(4) . .
O6 C7 La1 60.1(2) . 2_324
O5 C7 La1 63.6(2) . 2_324
C8 C7 La1 163.4(3) . 2_324
C7 C8 S3 110.7(3) . .
C9 C9 S3 114.4(4) 2_435 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O5 2.479(3) .
La1 O4 2.500(3) 1_554
La1 O1 2.545(3) .
La1 O2W 2.563(4) .
La1 O3 2.566(3) 2_335
La1 O1W 2.606(3) .
La1 O6 2.607(3) 2_324
La1 O5 2.681(3) 2_324
La1 O2 2.700(3) 2_324
La1 O4 2.836(3) 2_335
La1 C7 2.993(4) 2_324
La1 C6 3.073(4) 2_335
S1 C2 1.787(5) .
S1 C3 1.828(6) .
O1 C1 1.263(5) .
C1 O2 1.257(5) .
C1 C2 1.515(6) .
S2 C5 1.777(5) .
S2 C4 1.829(7) .
O2 La1 2.700(3) 2_324
S3 C9 1.804(4) .
S3 C8 1.806(4) .
O3 C6 1.245(5) .
O3 La1 2.566(3) 2_335
C3 C4 1.453(8) .
O4 C6 1.279(5) .
O4 La1 2.500(3) 1_556
O4 La1 2.836(3) 2_335
O5 C7 1.271(5) .
O5 La1 2.681(3) 2_324
C5 C6 1.503(6) .
O6 C7 1.240(5) .
O6 La1 2.607(3) 2_324
C6 La1 3.073(4) 2_335
C7 C8 1.514(6) .
C7 La1 2.993(4) 2_324
C9 C9 1.505(9) 2_435
