Two uranyl heterocyclic carboxyl compounds with fluorescent properties as high sensitivity and selectivity optical detectors for nitroaromatics
Li, Shuang; Sun, Li Xian; Ni, Jue Chen; Shi, Zhan; Xing, Yong Heng; Shang, Di; Bai, Feng Ying; New J. Chem. 41 (2017) 3073–; doi:10.1039/C6NJ03933B

data_7056038
_publ_section_title
;
 Two uranyl heterocyclic carboxyl compounds with fluorescent properties as
 high sensitivity and selectivity optical detectors for nitroaromatics
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              3073
_journal_paper_doi               10.1039/C6NJ03933B
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C32 H18 N8 O12 U'
_chemical_formula_weight         944.57
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-02-24 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                73.572(2)
_cell_angle_beta                 78.457(2)
_cell_angle_gamma                73.711(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3139(7)
_cell_length_b                   9.6308(9)
_cell_length_c                   11.2039(10)
_cell_measurement_reflns_used    2090
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      2.59
_cell_volume                     720.31(12)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4627
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         1.912
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.723
_exptl_absorpt_correction_T_max  0.4256
_exptl_absorpt_correction_T_min  0.2786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.4256
_exptl_transmission_factor_min   0.2786
_refine_diff_density_max         1.286
_refine_diff_density_min         -2.293
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3355
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+1.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3130
_reflns_number_total             3355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03933b2.cif
_cod_data_source_block           X
_cod_depositor_comments
'Adding full bibliography for 7056038--7056039.cif.'
_cod_database_code               7056038
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.279
_shelx_estimated_absorpt_t_max   0.426
_shelx_res_checksum              4685