#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:04:20 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230035 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/73/7047393.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_7047393
loop_
_publ_author_name
'Adcock, Alyssa K.'
'Gibbons, Bradley'
'Einkauf, Jeffrey D.'
'Bertke, Jeffery A.'
'Rubinson, J. Faye'
'de Lill, Daniel T.'
'Knope, Karah E.'
_publ_section_title
;
 Bismuth(iii)-thiophenedicarboxylates as host frameworks for lanthanide
 ions: synthesis, structural characterization, and photoluminescent
 behavior.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13419
_journal_page_last               13433
_journal_paper_doi               10.1039/c8dt02920b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C6 H4 Eu N O8 S'
_chemical_formula_sum            'C6 H4 Eu N O8 S'
_chemical_formula_weight         402.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-07 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.9400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9248(4)
_cell_length_b                   14.3297(6)
_cell_length_c                   7.7249(3)
_cell_measurement_reflns_used    6487
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.605
_cell_measurement_theta_min      5.081
_cell_volume                     1070.73(7)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2014.9-0 (Bruker, 2014)'
_computing_data_reduction
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4 (Bruker, 2014) 
;
_computing_molecular_graphics    'SHELXTL v2014-4 (Bruker, 2014)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX-2014-4 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_number            2652
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         2.540
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    6.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   0.431128
_exptl_transmission_factor_min   0.380523
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2652
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0318P)²+8.7360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2358
_reflns_number_total             2652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02920b2.cif
_cod_data_source_block           t4_a
_cod_depositor_comments
'Adding full bibliography for 7047392--7047396.cif.'
_cod_database_code               7047393
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.573
_shelx_estimated_absorpt_t_max   0.608
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Eu1 Eu 0.09712(2) 0.38735(2) 0.10404(3) 0.00657(8) Uani 1 1 d . .
C11 C 0.3065(5) 0.2588(3) 0.4391(6) 0.0078(8) Uani 1 1 d . .
C12 C 0.4456(5) 0.2691(3) 0.5566(6) 0.0106(9) Uani 1 1 d . .
C13 C 0.5304(6) 0.2013(4) 0.6447(7) 0.0170(11) Uani 1 1 d . .
H13 H 0.5062 0.1370 0.6417 0.020 Uiso 1 1 calc R U
C14 C 0.6575(5) 0.2368(4) 0.7406(7) 0.0161(10) Uani 1 1 d . .
H14 H 0.7296 0.1990 0.8065 0.019 Uiso 1 1 calc R U
C15 C 0.6660(5) 0.3321(3) 0.7285(6) 0.0107(9) Uani 1 1 d . .
C16 C 0.7800(5) 0.3934(3) 0.8200(7) 0.0125(9) Uani 1 1 d . .
O11 O 0.2436(4) 0.1815(2) 0.4369(5) 0.0126(7) Uani 1 1 d . .
O12 O 0.2582(3) 0.3286(2) 0.3476(4) 0.0104(7) Uani 1 1 d . .
O13 O 0.7666(4) 0.4800(2) 0.7940(5) 0.0147(7) Uani 1 1 d . .
O14 O 0.8807(4) 0.3528(3) 0.9200(5) 0.0153(8) Uani 1 1 d . .
S11 S 0.51960(12) 0.37835(8) 0.59291(17) 0.0120(2) Uani 1 1 d . .
N21 N 0.1059(5) 0.5313(3) -0.2744(6) 0.0195(10) Uani 1 1 d . .
O21 O 0.0696(4) 0.4868(2) -0.1498(4) 0.0125(7) Uani 1 1 d . .
O22 O 0.2275(6) 0.4979(4) -0.3430(8) 0.0466(14) Uani 1 1 d . .
O23 O 0.0357(4) 0.6018(2) -0.3384(5) 0.0125(7) Uani 1 1 d . .
O31 O 0.0463(4) 0.2233(2) 0.1243(5) 0.0141(7) Uani 1 1 d D .
H31 H -0.016(5) 0.195(4) 0.045(7) 0.021 Uiso 1 1 d D U
H32 H 0.105(5) 0.199(4) 0.214(6) 0.021 Uiso 1 1 d D U
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
O12 Eu1 O14 141.26(12) . 1_454
O12 Eu1 O13 77.52(12) . 3_666
O14 Eu1 O13 138.52(12) 1_454 3_666
O12 Eu1 O11 84.03(12) . 4_565
O14 Eu1 O11 99.91(13) 1_454 4_565
O13 Eu1 O11 98.15(13) 3_666 4_565
O12 Eu1 O21 143.87(12) . .
O14 Eu1 O21 73.01(13) 1_454 .
O13 Eu1 O21 75.27(13) 3_666 .
O11 Eu1 O21 76.83(12) 4_565 .
O12 Eu1 O31 73.29(12) . .
O14 Eu1 O31 70.01(12) 1_454 .
O13 Eu1 O31 150.80(12) 3_666 .
O11 Eu1 O31 78.00(13) 4_565 .
O21 Eu1 O31 130.24(12) . .
O12 Eu1 O23 79.25(12) . 3_565
O14 Eu1 O23 83.77(13) 1_454 3_565
O13 Eu1 O23 93.69(13) 3_666 3_565
O11 Eu1 O23 156.91(11) 4_565 3_565
O21 Eu1 O23 125.59(11) . 3_565
O31 Eu1 O23 81.99(12) . 3_565
O12 Eu1 O21 119.75(12) . 3_565
O14 Eu1 O21 72.32(12) 1_454 3_565
O13 Eu1 O21 73.91(12) 3_666 3_565
O11 Eu1 O21 151.21(11) 4_565 3_565
O21 Eu1 O21 74.39(12) . 3_565
O31 Eu1 O21 122.20(12) . 3_565
O23 Eu1 O21 51.61(11) 3_565 3_565
O12 Eu1 N21 101.52(13) . 3_565
O14 Eu1 N21 73.99(13) 1_454 3_565
O13 Eu1 N21 85.93(13) 3_666 3_565
O11 Eu1 N21 173.76(13) 4_565 3_565
O21 Eu1 N21 99.80(13) . 3_565
O31 Eu1 N21 100.72(13) . 3_565
O23 Eu1 N21 25.80(12) 3_565 3_565
O21 Eu1 N21 26.11(12) 3_565 3_565
O12 Eu1 Eu1 144.37(8) . 3_565
O14 Eu1 Eu1 68.03(9) 1_454 3_565
O13 Eu1 Eu1 70.50(8) 3_666 3_565
O11 Eu1 Eu1 115.23(8) 4_565 3_565
O21 Eu1 Eu1 38.40(8) . 3_565
O31 Eu1 Eu1 137.55(9) . 3_565
O23 Eu1 Eu1 87.39(8) 3_565 3_565
O21 Eu1 Eu1 35.99(7) 3_565 3_565
N21 Eu1 Eu1 61.62(10) 3_565 3_565
O12 C11 O11 124.2(4) . .
O12 C11 C12 116.9(4) . .
O11 C11 C12 118.9(4) . .
C13 C12 C11 128.4(4) . .
C13 C12 S11 111.9(4) . .
C11 C12 S11 119.7(4) . .
C12 C13 C14 112.6(5) . .
C12 C13 H13 123.7 . .
C14 C13 H13 123.7 . .
C15 C14 C13 112.7(5) . .
C15 C14 H14 123.6 . .
C13 C14 H14 123.6 . .
C14 C15 C16 127.6(4) . .
C14 C15 S11 111.6(4) . .
C16 C15 S11 120.8(4) . .
O13 C16 O14 126.4(5) . .
O13 C16 C15 117.8(4) . .
O14 C16 C15 115.8(4) . .
C11 O11 Eu1 135.8(3) . 4_566
C11 O12 Eu1 147.8(3) . .
C16 O13 Eu1 135.0(3) . 3_666
C16 O14 Eu1 140.0(3) . 1_656
C15 S11 C12 91.2(2) . .
O23 N21 O21 118.2(4) . .
O23 N21 O22 122.2(4) . .
O21 N21 O22 119.6(4) . .
O23 N21 Eu1 58.4(2) . 3_565
O21 N21 Eu1 60.9(2) . 3_565
O22 N21 Eu1 171.1(4) . 3_565
N21 O21 Eu1 157.0(3) . .
N21 O21 Eu1 93.0(3) . 3_565
Eu1 O21 Eu1 105.61(12) . 3_565
N21 O23 Eu1 95.8(3) . 3_565
Eu1 O31 H31 122(4) . .
Eu1 O31 H32 109(4) . .
H31 O31 H32 128(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O12 2.336(3) .
Eu1 O14 2.348(3) 1_454
Eu1 O13 2.363(3) 3_666
Eu1 O11 2.366(4) 4_565
Eu1 O21 2.389(3) .
Eu1 O31 2.417(4) .
Eu1 O23 2.471(4) 3_565
Eu1 O21 2.525(3) 3_565
Eu1 N21 2.887(5) 3_565
Eu1 Eu1 3.9159(5) 3_565
C11 O12 1.256(6) .
C11 O11 1.269(6) .
C11 C12 1.480(6) .
C12 C13 1.364(7) .
C12 S11 1.725(5) .
C13 C14 1.408(7) .
C13 H13 0.9500 .
C14 C15 1.373(7) .
C14 H14 0.9500 .
C15 C16 1.481(7) .
C15 S11 1.722(5) .
C16 O13 1.259(6) .
C16 O14 1.260(6) .
O11 Eu1 2.366(4) 4_566
O13 Eu1 2.363(3) 3_666
O14 Eu1 2.348(3) 1_656
N21 O23 1.263(6) .
N21 O21 1.273(6) .
N21 O22 1.501(7) .
N21 Eu1 2.887(5) 3_565
O21 Eu1 2.526(3) 3_565
O23 Eu1 2.471(4) 3_565
O31 H31 0.87(2) .
O31 H32 0.88(2) .
