#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/65/7056534.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_7056534
loop_
_publ_author_name
'Einkauf, Jeffrey D.'
'Ortega, Raul E.'
'Mathivathanan, Logesh'
'de Lill, Daniel T.'
_publ_section_title
;
 Nitroaromatic sensing with a new lanthanide coordination polymer
 [Ln2(C10H4O4S2)3(H2O)6]n (Ln = Sm-Yb) assembled by
 2,2’-bithiophene-5,5’-dicarboxylate
;
_journal_issue                   19
_journal_name_full               'New J. Chem.'
_journal_page_first              10929
_journal_page_last               10934
_journal_paper_doi               10.1039/C7NJ01677H
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C15 H12 Er O9 S3'
_chemical_formula_sum            'C15 H12 Er O9 S3'
_chemical_formula_weight         599.69
_chemical_name_common            DDL-JE10_55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-02-25 deposited with the CCDC.
2017-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                81.999(2)
_cell_angle_beta                 75.0000(10)
_cell_angle_gamma                75.514(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7389(5)
_cell_length_b                   9.6787(6)
_cell_length_c                   13.1985(8)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    298.(2)
_cell_measurement_theta_max      28.3518
_cell_measurement_theta_min      2.8797
_cell_volume                     921.62(10)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v4.2.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13358
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    4.941
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.888
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0259P)²+0.9323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                4181
_reflns_number_total             4584
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01677h2.cif
_cod_data_source_block           I
_cod_database_code               7056534
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
Er Er1 0.73058(2) 0.70545(2) 0.49836(2) 0.02452(6) Uani d . . 1
S S3 0.60044(13) 0.97623(10) 0.14246(7) 0.0334(2) Uani d . . 1
S S1 0.98508(12) 0.34824(10) 0.85430(6) 0.03257(19) Uani d . . 1
S S2 0.69734(13) 0.36253(11) 1.18421(7) 0.0373(2) Uani d . . 1
O O3 0.6693(4) 0.8692(3) 0.35231(19) 0.0331(5) Uani d . . 1
O O4 0.5675(4) 0.6730(3) 0.37019(19) 0.0350(6) Uani d . . 1
O O9 0.6979(4) 0.4698(3) 0.5508(2) 0.0440(7) Uani d . . 1
H H9A 0.7492 0.418 0.6048 0.053 Uiso calc U R 1
H H9B 0.6336 0.4281 0.5175 0.053 Uiso calc U R 1
O O2 1.0563(4) 0.4224(3) 0.6253(2) 0.0394(6) Uani d . . 1
O O5 0.5599(4) 0.2679(3) 1.4040(2) 0.0423(6) Uani d . . 1
O O1 0.8803(4) 0.6404(3) 0.6282(2) 0.0400(6) Uani d . . 1
O O8 0.9935(4) 0.8170(3) 0.4446(2) 0.0422(6) Uani d . . 1
H H8A 1.0753 0.8038 0.4876 0.051 Uiso calc U R 1
H H8B 1.012 0.8727 0.381 0.051 Uiso calc U R 1
O O7 0.6543(4) 0.9281(3) 0.5704(2) 0.0400(6) Uani d . . 1
H H7A 0.6973 0.9374 0.6281 0.048 Uiso calc U R 1
H H7B 0.5812 1.0067 0.5411 0.048 Uiso calc U R 1
O O6 0.8168(4) 0.1138(3) 1.4259(2) 0.0387(6) Uani d . . 1
C C11 0.5915(4) 0.7891(4) 0.3198(2) 0.0265(7) Uani d . . 1
C C1 0.9481(5) 0.5230(4) 0.6724(2) 0.0269(7) Uani d . . 1
C C10 0.7232(5) 0.2001(4) 1.3712(3) 0.0295(7) Uani d . . 1
C C12 0.5321(5) 0.8333(4) 0.2207(3) 0.0277(7) Uani d . . 1
C C15 0.4935(5) 0.9540(4) 0.0485(2) 0.0267(7) Uani d . . 1
C C2 0.8913(5) 0.5026(4) 0.7877(3) 0.0274(7) Uani d . . 1
C C13 0.4299(6) 0.7740(4) 0.1772(3) 0.0368(8) Uani d . . 1
H H13 0.3805 0.6959 0.2087 0.044 Uiso calc U R 1
C C9 0.8055(5) 0.2241(4) 1.2572(3) 0.0311(7) Uani d . . 1
C C14 0.4070(6) 0.8439(4) 0.0791(3) 0.0383(9) Uani d . . 1
H H14 0.3394 0.8174 0.0392 0.046 Uiso calc U R 1
C C6 0.8603(5) 0.3170(4) 1.0710(3) 0.0333(8) Uani d . . 1
C C5 0.8493(5) 0.4042(4) 0.9730(3) 0.0309(7) Uani d . . 1
C C3 0.7626(6) 0.5917(4) 0.8538(3) 0.0391(9) Uani d . . 1
H H3 0.6979 0.6806 0.832 0.047 Uiso calc U R 1
C C4 0.7373(6) 0.5348(5) 0.9596(3) 0.0440(10) Uani d . . 1
H H4 0.6524 0.582 1.0148 0.053 Uiso calc U R 1
C C8 0.9572(6) 0.1455(5) 1.1972(3) 0.0482(11) Uani d . . 1
H H8 1.0327 0.0655 1.2235 0.058 Uiso calc U R 1
C C7 0.9888(6) 0.1979(5) 1.0905(3) 0.0486(11) Uani d . . 1
H H7 1.0871 0.1557 1.0388 0.058 Uiso calc U R 1
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'
Er Er -0.2586 4.9576 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Er1 O2 . 2_766 97.22(10)
O1 Er1 O5 . 2_667 98.99(10)
O2 Er1 O5 2_766 2_667 144.10(11)
O1 Er1 O9 . . 76.85(10)
O2 Er1 O9 2_766 . 76.70(10)
O5 Er1 O9 2_667 . 76.14(10)
O1 Er1 O7 . . 81.74(9)
O2 Er1 O7 2_766 . 141.03(10)
O5 Er1 O7 2_667 . 73.25(10)
O9 Er1 O7 . . 139.06(10)
O1 Er1 O3 . . 148.28(10)
O2 Er1 O3 2_766 . 84.09(9)
O5 Er1 O3 2_667 . 98.04(9)
O9 Er1 O3 . . 133.45(10)
O7 Er1 O3 . . 77.84(9)
O1 Er1 O8 . . 74.50(10)
O2 Er1 O8 2_766 . 71.85(10)
O5 Er1 O8 2_667 . 143.60(10)
O9 Er1 O8 . . 133.77(10)
O7 Er1 O8 . . 70.38(10)
O3 Er1 O8 . . 75.89(9)
O1 Er1 O4 . . 156.65(9)
O2 Er1 O4 2_766 . 74.19(10)
O5 Er1 O4 2_667 . 78.34(9)
O9 Er1 O4 . . 80.01(9)
O7 Er1 O4 . . 118.75(9)
O3 Er1 O4 . . 53.89(8)
O8 Er1 O4 . . 121.12(9)
O1 Er1 C11 . . 172.15(10)
O2 Er1 C11 2_766 . 76.98(10)
O5 Er1 C11 2_667 . 88.75(10)
O9 Er1 C11 . . 106.53(10)
O7 Er1 C11 . . 99.38(10)
O3 Er1 C11 . . 27.10(9)
O8 Er1 C11 . . 98.47(10)
O4 Er1 C11 . . 26.82(9)
C12 S3 C15 . . 91.42(16)
C5 S1 C2 . . 91.76(17)
C9 S2 C6 . . 91.94(18)
C11 O3 Er1 . . 93.87(19)
C11 O4 Er1 . . 91.3(2)
Er1 O9 H9A . . 120.0
Er1 O9 H9B . . 120.0
H9A O9 H9B . . 120.0
C1 O2 Er1 . 2_766 162.3(2)
C10 O5 Er1 . 2_667 154.8(2)
C1 O1 Er1 . . 135.0(2)
Er1 O8 H8A . . 120.0
Er1 O8 H8B . . 120.0
H8A O8 H8B . . 120.0
Er1 O7 H7A . . 120.0
Er1 O7 H7B . . 120.0
H7A O7 H7B . . 120.0
O4 C11 O3 . . 120.8(3)
O4 C11 C12 . . 120.2(3)
O3 C11 C12 . . 118.9(3)
O4 C11 Er1 . . 61.88(17)
O3 C11 Er1 . . 59.04(16)
C12 C11 Er1 . . 175.7(2)
O2 C1 O1 . . 124.5(3)
O2 C1 C2 . . 117.7(3)
O1 C1 C2 . . 117.9(3)
O6 C10 O5 . . 125.3(3)
O6 C10 C9 . . 118.3(3)
O5 C10 C9 . . 116.3(3)
C13 C12 C11 . . 129.0(3)
C13 C12 S3 . . 111.9(2)
C11 C12 S3 . . 119.1(3)
C14 C15 C15 . 2_675 128.9(4)
C14 C15 S3 . . 111.1(2)
C15 C15 S3 2_675 . 120.1(3)
C3 C2 C1 . . 127.7(3)
C3 C2 S1 . . 111.6(3)
C1 C2 S1 . . 120.6(3)
C12 C13 C14 . . 112.4(3)
C12 C13 H13 . . 123.8
C14 C13 H13 . . 123.8
C8 C9 C10 . . 128.8(3)
C8 C9 S2 . . 111.7(3)
C10 C9 S2 . . 119.5(3)
C15 C14 C13 . . 113.3(3)
C15 C14 H14 . . 123.4
C13 C14 H14 . . 123.4
C7 C6 C5 . . 129.4(3)
C7 C6 S2 . . 110.7(3)
C5 C6 S2 . . 119.9(3)
C4 C5 C6 . . 127.6(3)
C4 C5 S1 . . 110.8(3)
C6 C5 S1 . . 121.6(3)
C2 C3 C4 . . 112.5(3)
C2 C3 H3 . . 123.7
C4 C3 H3 . . 123.7
C5 C4 C3 . . 113.3(3)
C5 C4 H4 . . 123.3
C3 C4 H4 . . 123.3
C9 C8 C7 . . 112.7(4)
C9 C8 H8 . . 123.6
C7 C8 H8 . . 123.6
C6 C7 C8 . . 113.0(4)
C6 C7 H7 . . 123.5
C8 C7 H7 . . 123.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Er1 O1 . 2.245(2)
Er1 O2 2_766 2.249(3)
Er1 O5 2_667 2.255(3)
Er1 O9 . 2.346(3)
Er1 O7 . 2.353(3)
Er1 O3 . 2.387(2)
Er1 O8 . 2.439(3)
Er1 O4 . 2.450(2)
Er1 C11 . 2.778(3)
S3 C12 . 1.716(3)
S3 C15 . 1.721(3)
S1 C5 . 1.718(3)
S1 C2 . 1.718(3)
S2 C9 . 1.709(4)
S2 C6 . 1.717(4)
O3 C11 . 1.268(4)
O4 C11 . 1.254(4)
O9 H9A . 0.93
O9 H9B . 0.93
O2 C1 . 1.236(4)
O2 Er1 2_766 2.249(3)
O5 C10 . 1.263(4)
O5 Er1 2_667 2.255(3)
O1 C1 . 1.257(4)
O8 H8A . 0.93
O8 H8B . 0.93
O7 H7A . 0.93
O7 H7B . 0.93
O6 C10 . 1.243(4)
C11 C12 . 1.471(4)
C1 C2 . 1.471(4)
C10 C9 . 1.484(5)
C12 C13 . 1.355(5)
C15 C14 . 1.358(5)
C15 C15 2_675 1.450(6)
C2 C3 . 1.351(5)
C13 C14 . 1.408(5)
C13 H13 . 0.93
C9 C8 . 1.351(6)
C14 H14 . 0.93
C6 C7 . 1.364(6)
C6 C5 . 1.453(5)
C5 C4 . 1.360(5)
C3 C4 . 1.410(5)
C3 H3 . 0.93
C4 H4 . 0.93
C8 C7 . 1.408(5)
C8 H8 . 0.93
C7 H7 . 0.93
