A novel stable 3D luminescent uranyl complex for highly efficient and sensitive recognition of Ru3+ and biomolecules
Tian, Hong-Hong; Chen, Liang-Ting; Zhang, Rong-Lan; Zhao, Jian-She; Liu, Chi-Yang; Weng, Ng Seik; Journal of Solid State Chemistry 258 (2018) 674–681; doi:10.1016/j.jssc.2017.11.032

data_1561284
_publ_section_title
;
 A novel stable 3D luminescent uranyl complex for highly efficient and
 sensitive recognition of Ru3+ and biomolecules
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              674
_journal_page_last               681
_journal_paper_doi               10.1016/j.jssc.2017.11.032
_journal_volume                  258
_journal_year                    2018
_chemical_formula_moiety         'U O2 (C7 H6 N5 O4), (C4 H9 N O)'
_chemical_formula_sum            'C11 H15 N6 O8 U'
_chemical_formula_weight         597.32
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.8792(9)
_cell_length_b                   13.8792
_cell_length_c                   39.672(3)
_cell_measurement_reflns_used    3448
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.1445
_cell_measurement_theta_min      2.3153
_cell_volume                     7642.1(8)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            21150
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.461
_diffrn_reflns_theta_min         2.053
_exptl_absorpt_coefficient_mu    8.545
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.692373
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_description       prism
_exptl_crystal_F_000             4464
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0472P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                2731
_reflns_number_total             3932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-258-674.cif
_cod_data_source_block           u
_cod_original_cell_volume        7642.1(11)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1561284
_shelxl_version_number           2014/6
_shelx_res_checksum              67905
_shelx_hkl_checksum              85174
_shelx_fab_checksum              84136