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_7231253
_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 Gd2 N18 O44 S14 U6'
_chemical_formula_weight         5178.16
_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                81.9490(10)
_cell_angle_beta                 89.133(3)
_cell_angle_gamma                82.242(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2255(3)
_cell_length_b                   14.4050(3)
_cell_length_c                   29.0078(7)
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.31
_cell_volume                     4191.93(18)
_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 0.995
_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  0.0503
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            158926
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.648
_diffrn_reflns_theta_min         1.515
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_exptl_absorpt_coefficient_mu    6.812
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            Yellow-Orange
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_description       Block
_exptl_crystal_F_000             2450
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.134
_refine_diff_density_max         1.656
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         23555
_refine_ls_number_restraints     882
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.003
_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^+4.7466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17640
_reflns_number_total             23555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00811f2.cif
_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 7231249--7231258.cif.'
_cod_database_code               7231253
_shelx_res_checksum              43551