#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:58:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179873 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/69/7016966.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_7016966
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 Eu N O8 S'
_chemical_formula_weight         402.12
_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    2093
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.57
_cell_volume                     1069.80(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8175
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.088
_exptl_absorpt_correction_T_max  0.3756
_exptl_absorpt_correction_T_min  0.2624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            0
_exptl_crystal_density_diffrn    2.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       0
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.149
_refine_diff_density_min         -3.014
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.0094(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2093
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0501P)²+9.9004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                1955
_reflns_number_total             2093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10156k.txt
_cod_data_source_block           4
_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               7016966
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 0.7789(7) 0.3940(4) 0.8205(8) 0.0123(13) Uani 1 1 d .
C2 C 0.6645(6) 0.3329(4) 0.7295(8) 0.0102(11) Uani 1 1 d .
C3 C 0.6565(7) 0.2382(5) 0.7440(9) 0.0170(13) Uani 1 1 d .
H3 H 0.7278 0.2011 0.8100 0.020 Uiso 1 1 calc R
C4 C 0.5292(6) 0.2022(4) 0.6491(9) 0.0158(13) Uani 1 1 d .
H4 H 0.5050 0.1387 0.6477 0.019 Uiso 1 1 calc R
C5 C 0.4444(6) 0.2700(4) 0.5591(8) 0.0101(11) Uani 1 1 d .
C6 C 0.3053(6) 0.2595(4) 0.4414(7) 0.0079(11) Uani 1 1 d .
Eu1 Eu 1.09697(3) 0.387515(18) 1.10424(3) 0.00567(16) Uani 1 1 d .
N1 N 0.8849(6) 0.4712(4) 1.2787(8) 0.0256(14) Uani 1 1 d D
O1 O 0.8812(5) 0.3543(3) 0.9190(6) 0.0182(10) Uani 1 1 d .
O2 O 0.7656(4) 0.4804(3) 0.7940(6) 0.0158(9) Uani 1 1 d .
O3 O 0.2438(4) 0.1821(3) 0.4404(5) 0.0103(8) Uani 1 1 d .
O4 O 0.2573(4) 0.3286(3) 0.3496(5) 0.0120(9) Uani 1 1 d .
O6 O 0.9307(4) 0.5134(3) 1.1490(5) 0.0127(9) Uani 1 1 d .
O5 O 0.9634(5) 0.3983(3) 1.3374(6) 0.0126(9) Uani 1 1 d .
O7 O 0.7836(7) 0.4990(5) 1.3351(10) 0.0550(19) Uani 1 1 d D
O8 O 1.0460(5) 0.2233(3) 1.1234(6) 0.0140(9) Uani 1 1 d .
H8A H 0.9819 0.2061 1.1716 0.017 Uiso 1 1 d R
H8B H 1.0920 0.1822 1.0823 0.017 Uiso 1 1 d R
S1 S 0.51914(15) 0.37871(10) 0.5935(2) 0.0108(3) 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'
Eu Eu -0.1578 3.6682 '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
O2 C1 O1 125.8(6) . .
O2 C1 C2 117.6(5) . .
O1 C1 C2 116.7(5) . .
C3 C2 C1 126.9(5) . .
C3 C2 S1 112.0(5) . .
C1 C2 S1 121.1(4) . .
C2 C3 C4 112.4(6) . .
C2 C3 H3 123.8 . .
C4 C3 H3 123.8 . .
C5 C4 C3 112.6(6) . .
C5 C4 H4 123.7 . .
C3 C4 H4 123.7 . .
C4 C5 C6 128.5(5) . .
C4 C5 S1 111.6(4) . .
C6 C5 S1 119.8(4) . .
O4 C6 O3 124.8(5) . .
O4 C6 C5 117.0(5) . .
O3 C6 C5 118.2(5) . .
O1 Eu1 O2 138.32(15) . 3_767
O1 Eu1 O4 141.51(15) . 1_656
O2 Eu1 O4 77.37(14) 3_767 1_656
O1 Eu1 O3 99.35(16) . 4_666
O2 Eu1 O3 97.94(15) 3_767 4_666
O4 Eu1 O3 85.50(14) 1_656 4_666
O1 Eu1 O8 70.56(15) . .
O2 Eu1 O8 150.53(14) 3_767 .
O4 Eu1 O8 73.20(14) 1_656 .
O3 Eu1 O8 78.28(15) 4_666 .
O1 Eu1 O6 72.20(16) . 3_767
O2 Eu1 O6 75.90(15) 3_767 3_767
O4 Eu1 O6 144.53(15) 1_656 3_767
O3 Eu1 O6 75.61(14) 4_666 3_767
O8 Eu1 O6 129.63(14) . 3_767
O1 Eu1 O6 72.52(16) . .
O2 Eu1 O6 74.24(15) 3_767 .
O4 Eu1 O6 118.21(14) 1_656 .
O3 Eu1 O6 151.48(14) 4_666 .
O8 Eu1 O6 121.80(15) . .
O6 Eu1 O6 75.88(15) 3_767 .
O1 Eu1 O5 84.66(16) . .
O2 Eu1 O5 93.74(16) 3_767 .
O4 Eu1 O5 77.71(15) 1_656 .
O3 Eu1 O5 156.93(13) 4_666 .
O8 Eu1 O5 81.76(14) . .
O6 Eu1 O5 126.78(14) 3_767 .
O6 Eu1 O5 51.33(13) . .
O1 Eu1 Eu1 67.41(11) . 3_767
O2 Eu1 Eu1 70.91(10) 3_767 3_767
O4 Eu1 Eu1 144.22(10) 1_656 3_767
O3 Eu1 Eu1 114.51(10) 4_666 3_767
O8 Eu1 Eu1 137.46(11) . 3_767
O6 Eu1 Eu1 38.90(10) 3_767 3_767
O6 Eu1 Eu1 36.98(9) . 3_767
O5 Eu1 Eu1 88.10(9) . 3_767
O7 N1 O5 125.4(6) . .
O7 N1 O6 124.9(6) . .
O5 N1 O6 109.7(4) . .
C1 O1 Eu1 141.3(4) . .
C1 O2 Eu1 134.6(4) . 3_767
C6 O3 Eu1 136.0(4) . 4_465
C6 O4 Eu1 148.3(4) . 1_454
N1 O6 Eu1 153.5(4) . 3_767
N1 O6 Eu1 98.3(3) . .
Eu1 O6 Eu1 104.12(15) 3_767 .
N1 O5 Eu1 99.3(3) . .
Eu1 O8 H8A 119.9 . .
Eu1 O8 H8B 120.1 . .
H8A O8 H8B 120.0 . .
C2 S1 C5 91.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.242(7) .
C1 O1 1.249(8) .
C1 C2 1.465(8) .
C2 C3 1.349(9) .
C2 S1 1.698(6) .
C3 C4 1.394(9) .
C3 H3 0.9300 .
C4 C5 1.355(8) .
C4 H4 0.9300 .
C5 C6 1.466(8) .
C5 S1 1.700(6) .
C6 O4 1.241(7) .
C6 O3 1.251(7) .
Eu1 O1 2.320(4) .
Eu1 O2 2.335(4) 3_767
Eu1 O4 2.335(4) 1_656
Eu1 O3 2.379(4) 4_666
Eu1 O8 2.391(4) .
Eu1 O6 2.401(4) 3_767
Eu1 O6 2.506(4) .
Eu1 O5 2.516(5) .
Eu1 Eu1 3.8708(5) 3_767
N1 O7 1.2532(10) .
N1 O5 1.306(7) .
N1 O6 1.354(7) .
O2 Eu1 2.335(4) 3_767
O3 Eu1 2.379(4) 4_465
O4 Eu1 2.335(4) 1_454
O6 Eu1 2.401(4) 3_767
O8 H8A 0.8500 .
O8 H8B 0.8499 .
