#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:25:00 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180504 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/73/7217358.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_7217358
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 Gd N O9 S3'
_chemical_formula_weight         578.74
_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                77.009(4)
_cell_angle_beta                 68.082(5)
_cell_angle_gamma                78.222(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1742(5)
_cell_length_b                   11.1153(5)
_cell_length_c                   11.1714(5)
_cell_measurement_temperature    288(2)
_cell_volume                     1020.66(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      288(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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7935
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    3.598
_exptl_absorpt_correction_T_max  0.5331
_exptl_absorpt_correction_T_min  0.4116
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.267
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0519P)²+0.5492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                3710
_reflns_number_total             4006
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7215851
_cod_data_source_file            c4ce00573b2.cif
_cod_data_source_block           compound4
_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_sg_symbol_H-M      'P-1   '
_cod_database_code               7217358
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
Gd1 Gd 0.725401(19) 0.515980(15) 0.020279(16) 0.02387(8) Uani 1 1 d .
N1 N 0.4258(6) 0.9937(4) 0.3257(5) 0.0530(11) Uani 1 1 d .
C1 C 0.0060(4) 0.6728(3) 0.8333(4) 0.0258(8) Uani 1 1 d .
S2 S 0.8478(2) 0.05570(13) -0.12389(19) 0.0671(4) Uani 1 1 d .
C2 C 0.1035(5) 0.7575(4) 0.7188(4) 0.0346(9) Uani 1 1 d .
H2A H 0.2146 0.7307 0.7076 0.042 Uiso 1 1 calc R
H2B H 0.0775 0.8412 0.7395 0.042 Uiso 1 1 calc R
C3 C 0.1144(5) 0.5995(4) 0.5532(4) 0.0332(9) Uani 1 1 d .
H3A H 0.0527 0.5543 0.6356 0.040 Uiso 1 1 calc R
H3B H 0.0767 0.5887 0.4865 0.040 Uiso 1 1 calc R
S3 S 0.30642(13) 0.37908(10) 0.50674(10) 0.0356(2) Uani 1 1 d .
O6 O 0.9123(3) 0.4051(2) -0.1623(3) 0.0308(6) Uani 1 1 d .
S4 S 0.07667(14) 0.76291(10) 0.56563(11) 0.0396(2) Uani 1 1 d .
O5 O 0.7294(3) 0.2985(3) -0.0158(3) 0.0346(6) Uani 1 1 d .
C4 C 0.2867(5) 0.5413(4) 0.5206(4) 0.0354(9) Uani 1 1 d .
H4A H 0.3251 0.5477 0.5886 0.042 Uiso 1 1 calc R
H4B H 0.3506 0.5860 0.4387 0.042 Uiso 1 1 calc R
O4 O 0.5677(3) 0.4319(3) 0.2445(3) 0.0383(7) Uani 1 1 d .
C5 C 0.2932(5) 0.3974(4) 0.3474(4) 0.0285(8) Uani 1 1 d .
H5A H 0.2654 0.3207 0.3393 0.034 Uiso 1 1 calc R
H5B H 0.2068 0.4626 0.3418 0.034 Uiso 1 1 calc R
O1 O -0.1365(3) 0.6725(3) 0.8516(3) 0.0343(6) Uani 1 1 d .
C6 C 0.4389(4) 0.4283(3) 0.2327(4) 0.0238(7) Uani 1 1 d .
C7 C 0.9128(7) 0.0153(6) 0.0182(7) 0.0674(16) Uani 1 1 d .
H7A H 0.8773 0.0847 0.0661 0.081 Uiso 1 1 calc R
H7B H 0.8634 -0.0557 0.0758 0.081 Uiso 1 1 calc R
O2W O 0.7800(4) 0.6273(3) 0.1588(3) 0.0399(7) Uani 1 1 d .
O2 O 0.0751(4) 0.6052(3) 0.9074(3) 0.0427(7) Uani 1 1 d .
C8 C 0.9151(8) 0.2013(4) -0.1969(6) 0.0554(14) Uani 1 1 d .
H8A H 1.0293 0.1896 -0.2188 0.067 Uiso 1 1 calc R
H8B H 0.8940 0.2272 -0.2784 0.067 Uiso 1 1 calc R
O1W O 0.5394(4) 0.7014(3) 0.0615(4) 0.0436(8) Uani 1 1 d .
C9 C 0.8458(5) 0.3074(4) -0.1181(4) 0.0295(8) Uani 1 1 d .
C10 C 0.4922(7) 0.8794(5) 0.3192(7) 0.0598(15) Uani 1 1 d .
H10A H 0.4683 0.8213 0.3957 0.072 Uiso 1 1 calc R
C11 C 0.4510(11) 1.0886(6) 0.2109(7) 0.097(3) Uani 1 1 d .
H11A H 0.5206 1.0526 0.1355 0.146 Uiso 1 1 calc R
H11B H 0.4979 1.1535 0.2212 0.146 Uiso 1 1 calc R
H11C H 0.3513 1.1227 0.1994 0.146 Uiso 1 1 calc R
C12 C 0.3193(8) 1.0320(6) 0.4480(7) 0.0763(19) Uani 1 1 d .
H12A H 0.2939 0.9596 0.5136 0.114 Uiso 1 1 calc R
H12B H 0.2238 1.0783 0.4362 0.114 Uiso 1 1 calc R
H12C H 0.3695 1.0833 0.4754 0.114 Uiso 1 1 calc R
O7 O 0.5855(6) 0.8430(4) 0.2172(5) 0.0818(16) Uani 1 1 d .
O3 O 0.4250(3) 0.4532(3) 0.1214(3) 0.0314(6) Uani 1 1 d .
H1WA H 0.464(7) 0.712(5) 0.039(5) 0.047(15) Uiso 1 1 d .
H2WA H 0.860(7) 0.620(5) 0.165(5) 0.041(15) Uiso 1 1 d .
H2WB H 0.728(6) 0.683(5) 0.193(5) 0.040(14) Uiso 1 1 d .
H1WB H 0.547(6) 0.748(5) 0.091(5) 0.031(14) Uiso 1 1 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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 Gd1 O3 147.79(10) 2_666 2_665
O2 Gd1 O1W 139.46(12) 2_666 .
O3 Gd1 O1W 72.75(11) 2_665 .
O2 Gd1 O1 102.99(11) 2_666 1_654
O3 Gd1 O1 81.18(9) 2_665 1_654
O1W Gd1 O1 77.99(12) . 1_654
O2 Gd1 O2W 71.52(12) 2_666 .
O3 Gd1 O2W 140.10(11) 2_665 .
O1W Gd1 O2W 68.52(12) . .
O1 Gd1 O2W 81.84(11) 1_654 .
O2 Gd1 O4 79.63(11) 2_666 .
O3 Gd1 O4 110.28(9) 2_665 .
O1W Gd1 O4 83.84(12) . .
O1 Gd1 O4 154.60(11) 1_654 .
O2W Gd1 O4 75.01(11) . .
O2 Gd1 O6 72.67(10) 2_666 .
O3 Gd1 O6 78.20(9) 2_665 .
O1W Gd1 O6 141.84(11) . .
O1 Gd1 O6 73.53(10) 1_654 .
O2W Gd1 O6 130.01(10) . .
O4 Gd1 O6 130.06(10) . .
O2 Gd1 O5 75.22(11) 2_666 .
O3 Gd1 O5 76.04(9) 2_665 .
O1W Gd1 O5 138.40(11) . .
O1 Gd1 O5 123.41(10) 1_654 .
O2W Gd1 O5 142.20(11) . .
O4 Gd1 O5 81.87(10) . .
O6 Gd1 O5 51.51(9) . .
O2 Gd1 O3 120.42(11) 2_666 .
O3 Gd1 O3 61.08(11) 2_665 .
O1W Gd1 O3 71.09(11) . .
O1 Gd1 O3 136.51(9) 1_654 .
O2W Gd1 O3 112.85(10) . .
O4 Gd1 O3 49.21(8) . .
O6 Gd1 O3 115.01(9) . .
O5 Gd1 O3 70.00(9) . .
O2 Gd1 C9 72.18(11) 2_666 .
O3 Gd1 C9 75.62(10) 2_665 .
O1W Gd1 C9 148.33(12) . .
O1 Gd1 C9 98.78(11) 1_654 .
O2W Gd1 C9 142.82(11) . .
O4 Gd1 C9 105.95(11) . .
O6 Gd1 C9 26.03(10) . .
O5 Gd1 C9 25.48(11) . .
O3 Gd1 C9 92.31(10) . .
O2 Gd1 C6 100.73(11) 2_666 .
O3 Gd1 C6 86.06(10) 2_665 .
O1W Gd1 C6 75.08(11) . .
O1 Gd1 C6 152.59(9) 1_654 .
O2W Gd1 C6 92.92(11) . .
O4 Gd1 C6 24.23(9) . .
O6 Gd1 C6 127.32(9) . .
O5 Gd1 C6 76.00(9) . .
O3 Gd1 C6 25.05(9) . .
C9 Gd1 C6 101.39(11) . .
C10 N1 C11 121.7(6) . .
C10 N1 C12 121.8(5) . .
C11 N1 C12 116.5(5) . .
O1 C1 O2 122.9(4) . .
O1 C1 C2 120.4(3) . .
O2 C1 C2 116.7(4) . .
C8 S2 C7 101.9(3) . .
C1 C2 S4 115.2(3) . .
C4 C3 S4 115.5(3) . .
C5 S3 C4 99.58(18) . .
C9 O6 Gd1 93.6(2) . .
C2 S4 C3 101.10(19) . .
C9 O5 Gd1 93.1(2) . .
C3 C4 S3 110.4(3) . .
C6 O4 Gd1 101.8(2) . .
C6 C5 S3 116.7(3) . .
C1 O1 Gd1 118.1(2) . 1_456
O4 C6 O3 120.4(4) . .
O4 C6 C5 122.9(3) . .
O3 C6 C5 116.7(3) . .
O4 C6 Gd1 54.0(2) . .
O3 C6 Gd1 66.7(2) . .
C5 C6 Gd1 173.0(3) . .
C7 C7 S2 112.7(6) 2_755 .
C1 O2 Gd1 160.8(3) . 2_666
C9 C8 S2 117.5(4) . .
O5 C9 O6 121.7(4) . .
O5 C9 C8 121.5(4) . .
O6 C9 C8 116.7(4) . .
O5 C9 Gd1 61.4(2) . .
O6 C9 Gd1 60.3(2) . .
C8 C9 Gd1 177.0(3) . .
O7 C10 N1 123.9(6) . .
C6 O3 Gd1 152.5(3) . 2_665
C6 O3 Gd1 88.2(2) . .
Gd1 O3 Gd1 118.92(11) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O2 2.329(3) 2_666
Gd1 O3 2.392(3) 2_665
Gd1 O1W 2.403(3) .
Gd1 O1 2.414(3) 1_654
Gd1 O2W 2.422(3) .
Gd1 O4 2.457(3) .
Gd1 O6 2.505(3) .
Gd1 O5 2.530(3) .
Gd1 O3 2.732(3) .
Gd1 C9 2.877(4) .
Gd1 C6 2.973(4) .
N1 C10 1.297(6) .
N1 C11 1.443(8) .
N1 C12 1.448(8) .
C1 O1 1.246(5) .
C1 O2 1.253(5) .
C1 C2 1.507(5) .
S2 C8 1.762(6) .
S2 C7 1.832(6) .
C2 S4 1.804(4) .
C3 C4 1.520(6) .
C3 S4 1.805(4) .
S3 C5 1.792(4) .
S3 C4 1.811(4) .
O6 C9 1.265(5) .
O5 C9 1.240(5) .
O4 C6 1.246(4) .
C5 C6 1.502(5) .
O1 Gd1 2.414(3) 1_456
C6 O3 1.260(4) .
C7 C7 1.482(11) 2_755
O2 Gd1 2.329(3) 2_666
C8 C9 1.520(6) .
C10 O7 1.238(8) .
O3 Gd1 2.392(3) 2_665
