Syntheses and crystal structures of the cerium-based coordination polymers poly[(acetic acid)bis(μ-5-carboxythiophene-2-carboxylato)bis(μ-thiophene-2,5-dicarboxylato)dicerium(III)] and poly[(μ-acetato)aqua(μ4-thiophene-2,5-dicarboxylato)cerium(III)]
Ruser, Niklas; Näther, Christian; Stock, Norbert; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025000210

data_2023359
_publ_section_title
;
 Syntheses and crystal structures of the cerium-based coordination
 polymers poly[(acetic
 acid)bis(\m-5-carboxythiophene-2-carboxylato)bis(\m-thiophene-2,5-dicarboxylato)dicerium(III)]
 and poly[(\m-acetato)aqua(\m4-thiophene-2,5-dicarboxylato)cerium(III)]
;
_journal_coeditor_code           NX2017
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025000210
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Ce2 (C6 H3 O4 S)2 (C6 H2 O S)2 (C2 H4 O2)]'
_chemical_formula_moiety         'C26 H14 Ce2 O18 S4'
_chemical_formula_sum            'C26 H14 Ce2 O18 S4'
_chemical_formula_weight         1022.85
_chemical_name_systematic
;Poly[(acetic
acid)bis(\m-5-carboxythiophene-2-carboxylato)bis(\m-thiophene-2,5-dicarboxylato)dicerium(III)]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.91596(13)
_cell_length_b                   11.08917(9)
_cell_length_c                   17.25666(13)
_cell_measurement_reflns_used    25594
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      78.5720
_cell_measurement_theta_min      2.4700
_cell_volume                     3428.43(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999) and XP in SHELXTL-PC (Sheldrick,
2008)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29513
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.364
_diffrn_reflns_theta_min         4.690
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    23.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.047
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.491(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7126
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0490P)^2^+4.6448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                7101
_reflns_number_total             7126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nx2017.cif
_cod_data_source_block           1
_cod_database_code               2023359
_shelx_hkl_checksum              86523
_shelx_res_checksum              39877