#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:58:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179873 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/69/7016964.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_7016964
loop_
_publ_author_name
'Sun, Ya-Guang'
'Jiang, Bing'
'Cui, Tian-Fang'
'Xiong, Gang'
'Smet, Philippe F.'
'Ding, Fu'
'Gao, En-Jun'
'Lv, Tian-Yi'
'Van den Eeckhout, Koen'
'Poelman, Dirk'
'Verpoort, Francis'
_publ_section_title
;
 Solvothermal synthesis, crystal structure, and properties of
 lanthanide-organic frameworks based on thiophene-2,5-dicarboxylic acid.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11581
_journal_page_last               11590
_journal_paper_doi               10.1039/c1dt10156k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C6 H4 N Nd O8 S'
_chemical_formula_weight         394.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.12
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8814(16)
_cell_length_b                   14.1582(9)
_cell_length_c                   7.885
_cell_measurement_reflns_used    2548
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.11
_cell_volume                     1069.80(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8595
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.078
_exptl_absorpt_correction_T_max  0.4299
_exptl_absorpt_correction_T_min  0.3111
_exptl_absorpt_correction_type   muiti-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            0
_exptl_crystal_density_diffrn    2.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       0
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.166
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.354
_refine_ls_extinction_coef       0.0234(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0628P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                2122
_reflns_number_total             2548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10156k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1069.86(19)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7016964
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.7810(2) 0.39397(13) 0.8184(3) 0.0194(5) Uani 1 1 d .
C2 C 0.66474(19) 0.33293(14) 0.7271(3) 0.0166(5) Uani 1 1 d .
C3 C 0.6551(2) 0.23824(15) 0.7435(3) 0.0239(6) Uani 1 1 d .
H3 H 0.7258 0.2011 0.8109 0.029 Uiso 1 1 calc R
C4 C 0.5287(2) 0.20262(15) 0.6493(3) 0.0227(6) Uani 1 1 d .
H4 H 0.5047 0.1391 0.6485 0.027 Uiso 1 1 calc R
C5 C 0.44357(19) 0.26983(14) 0.5583(3) 0.0173(5) Uani 1 1 d .
C6 C 0.3037(2) 0.25940(14) 0.4404(3) 0.0156(5) Uani 1 1 d .
N1 N 0.89432(19) 0.46882(14) 1.2708(3) 0.0284(5) Uani 1 1 d .
Nd1 Nd 1.096180(9) 0.387331(6) 1.103843(12) 0.00758(3) Uani 1 1 d .
O1 O 0.88152(16) 0.35382(11) 0.9153(2) 0.0277(5) Uani 1 1 d .
O2 O 0.76705(15) 0.48120(10) 0.7917(2) 0.0241(4) Uani 1 1 d .
O3 O 0.24201(14) 0.18211(10) 0.44071(19) 0.0188(4) Uani 1 1 d .
O4 O 0.25617(14) 0.32851(10) 0.34758(19) 0.0185(4) Uani 1 1 d .
O5 O 0.96325(16) 0.39765(9) 1.3345(2) 0.0204(4) Uani 1 1 d .
O6 O 0.92917(14) 0.51296(10) 1.14690(19) 0.0210(4) Uani 1 1 d .
O7 O 0.7724(2) 0.50197(16) 1.3425(3) 0.0600(8) Uani 1 1 d .
O8 O 1.04436(16) 0.22382(10) 1.12319(19) 0.0217(4) Uani 1 1 d .
H8A H 0.9802 0.2066 1.1714 0.026 Uiso 1 1 d R
H8B H 1.0903 0.1827 1.0820 0.026 Uiso 1 1 d R
S1 S 0.51880(5) 0.37918(3) 0.59147(7) 0.01761(13) Uani 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'
Nd Nd -0.1943 3.0179 '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'
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 C1 O2 126.59(19) . .
O1 C1 C2 116.43(17) . .
O2 C1 C2 116.97(18) . .
C3 C2 C1 126.72(17) . .
C3 C2 S1 111.89(14) . .
C1 C2 S1 121.33(14) . .
C2 C3 C4 112.66(18) . .
C2 C3 H3 123.7 . .
C4 C3 H3 123.7 . .
C5 C4 C3 113.03(19) . .
C5 C4 H4 123.5 . .
C3 C4 H4 123.5 . .
C4 C5 C6 129.05(18) . .
C4 C5 S1 111.39(14) . .
C6 C5 S1 119.56(14) . .
O4 C6 O3 125.05(17) . .
O4 C6 C5 117.02(17) . .
O3 C6 C5 117.93(17) . .
O5 N1 O6 118.7(2) . .
O5 N1 O7 120.1(2) . .
O6 N1 O7 121.25(17) . .
O1 Nd1 O4 141.87(5) . 1_656
O1 Nd1 O2 138.58(5) . 3_767
O4 Nd1 O2 77.00(5) 1_656 3_767
O1 Nd1 O3 98.58(5) . 4_666
O4 Nd1 O3 85.36(5) 1_656 4_666
O2 Nd1 O3 98.42(5) 3_767 4_666
O1 Nd1 O8 70.47(5) . .
O4 Nd1 O8 73.30(5) 1_656 .
O2 Nd1 O8 150.29(5) 3_767 .
O3 Nd1 O8 78.47(5) 4_666 .
O1 Nd1 O6 72.32(5) . 3_767
O4 Nd1 O6 143.87(5) 1_656 3_767
O2 Nd1 O6 75.84(5) 3_767 3_767
O3 Nd1 O6 75.57(5) 4_666 3_767
O8 Nd1 O6 130.17(5) . 3_767
O1 Nd1 O5 85.27(6) . .
O4 Nd1 O5 77.94(5) 1_656 .
O2 Nd1 O5 93.37(5) 3_767 .
O3 Nd1 O5 156.85(5) 4_666 .
O8 Nd1 O5 81.41(5) . .
O6 Nd1 O5 126.91(5) 3_767 .
O1 Nd1 O6 72.72(5) . .
O4 Nd1 O6 118.68(5) 1_656 .
O2 Nd1 O6 74.30(5) 3_767 .
O3 Nd1 O6 151.29(5) 4_666 .
O8 Nd1 O6 121.46(5) . .
O6 Nd1 O6 75.73(6) 3_767 .
O5 Nd1 O6 51.54(5) . .
O1 Nd1 Nd1 67.65(4) . 3_767
O4 Nd1 Nd1 144.15(3) 1_656 3_767
O2 Nd1 Nd1 70.93(3) 3_767 3_767
O3 Nd1 Nd1 114.46(3) 4_666 3_767
O8 Nd1 Nd1 137.49(3) . 3_767
O6 Nd1 Nd1 38.89(4) 3_767 3_767
O5 Nd1 Nd1 88.20(3) . 3_767
O6 Nd1 Nd1 36.84(4) . 3_767
C1 O1 Nd1 140.66(14) . .
C1 O2 Nd1 134.16(13) . 3_767
C6 O3 Nd1 136.47(14) . 4_465
C6 O4 Nd1 148.39(12) . 1_454
N1 O5 Nd1 94.96(14) . .
N1 O6 Nd1 158.20(12) . 3_767
N1 O6 Nd1 93.77(12) . .
Nd1 O6 Nd1 104.27(6) 3_767 .
Nd1 O8 H8A 120.1 . .
Nd1 O8 H8B 119.9 . .
H8A O8 H8B 120.0 . .
C2 S1 C5 91.02(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.234(2) .
C1 O2 1.255(2) .
C1 C2 1.477(3) .
C2 C3 1.352(3) .
C2 S1 1.7029(18) .
C3 C4 1.383(3) .
C3 H3 0.9300 .
C4 C5 1.354(3) .
C4 H4 0.9300 .
C5 C6 1.473(2) .
C5 S1 1.710(2) .
C6 O4 1.243(2) .
C6 O3 1.253(2) .
N1 O5 1.251(2) .
N1 O6 1.276(3) .
N1 O7 1.525(3) .
Nd1 O1 2.3230(14) .
Nd1 O4 2.3247(13) 1_656
Nd1 O2 2.3294(14) 3_767
Nd1 O3 2.3669(16) 4_666
Nd1 O8 2.3839(14) .
Nd1 O6 2.3923(15) 3_767
Nd1 O5 2.4938(18) .
Nd1 O6 2.5052(15) .
Nd1 Nd1 3.8671(3) 3_767
O2 Nd1 2.3294(14) 3_767
O3 Nd1 2.3669(16) 4_465
O4 Nd1 2.3247(13) 1_454
O6 Nd1 2.3923(15) 3_767
O8 H8A 0.8500 .
O8 H8B 0.8499 .
