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
Einkauf, Jeffrey D.; Ortega, Raul E.; Mathivathanan, Logesh; de Lill, Daniel T.; New J. Chem. 41 (2017) 10929–10934; doi:10.1039/C7NJ01677H

data_7056534
_publ_section_title
;
 Nitroaromatic sensing with a new lanthanide coordination polymer
 [Ln2(C10H4O4S2)3(H2O)6]n (Ln = Sm-Yb) assembled by
 2,2&#x2019;-bithiophene-5,5&#x2019;-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/[\s^2^(Fo^2^)+(0.0259P)^2^+0.9323P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            c7nj01677h2.cif
_cod_data_source_block           I
_cod_database_code               7056534
_shelx_res_checksum              46863