Nine isomorphous lanthanide‒uranyl f‒f bimetallic materials with 2-thiophenecarboxylic acid and terpyridine: structure and concomitant luminescent properties
Ridenour, J. August; Cahill, Christopher L.; CrystEngComm 20 (2018) 4997–; doi:10.1039/C8CE00811F

data_7231249
_publ_section_title
;
 Nine isomorphous lanthanide--uranyl f--f bimetallic materials with
 2-thiophenecarboxylic acid and terpyridine: structure and concomitant
 luminescent properties
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4997
_journal_paper_doi               10.1039/C8CE00811F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C160 H108 N18 O44 Pr2 S14 U6'
_chemical_formula_weight         5145.48
_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_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-17 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                81.570(2)
_cell_angle_beta                 88.9390(10)
_cell_angle_gamma                82.321(3)
_cell_formula_units_Z            1
_cell_length_a                   10.24610(10)
_cell_length_b                   14.3724(2)
_cell_length_c                   29.2362(4)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.36
_cell_volume                     4220.64(10)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Superflip (Palatinus L., 2004)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            162273
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.778
_diffrn_reflns_theta_min         1.513
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_exptl_absorpt_coefficient_mu    6.557
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            Yellow-Orange
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_description       Block
_exptl_crystal_F_000             2440
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.202
_refine_diff_density_max         0.866
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1278
_refine_ls_number_reflns         21945
_refine_ls_number_restraints     767
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0184P)^2^+6.2522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16657
_reflns_number_total             21945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00811f2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7231249--7231258.cif.'
_cod_database_code               7231249
_shelx_res_checksum              62057