Luminescent Uranium-Thiophene Dicarboxylate Frameworks Supported by Transition-Metal-Organic Cations: Dimensionality and Luminescence Control in Uranyl Speciation
He, Pei-Pei; Xu, Qiao-Yan; Li, Shao-Heng; Wei, Su-Mu; Li, Hao-Hong; CrystEngComm  (2022) –; doi:10.1039/D2CE00368F

data_7244770
_publ_section_title
;
 Luminescent Uranium-Thiophene Dicarboxylate Frameworks Supported by
 Transition-Metal-Organic Cations: Dimensionality and Luminescence Control
 in Uranyl Speciation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00368F
_journal_year                    2022
_chemical_formula_moiety
'C18 H6 O16 S3 U2, C36 H24 N6 Zn, C6 H2 O4 S, 6(O)'
_chemical_formula_sum            'C60 H32 N6 O26 S4 U2 Zn'
_chemical_formula_weight         1922.65
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-03-15 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                102.65(3)
_cell_angle_beta                 112.21(3)
_cell_angle_gamma                104.07(3)
_cell_formula_units_Z            2
_cell_length_a                   13.935(3)
_cell_length_b                   15.908(3)
_cell_length_c                   18.260(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     3410.3(19)
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_collection       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean None
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32693
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    5.293
_exptl_absorpt_correction_T_max  0.347
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             1840.0
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         15067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+6.5083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                11962
_reflns_number_total             15636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00368f2.cif
_cod_data_source_block           p-1
_cod_original_cell_volume        3410.1(12)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C60 H32 N6 O26 S4 U2 Zn '
_cod_database_code               7244770