A family of 3D UO22±-5-X-1,3-dicarboxylate (X = ‒H, ‒NO2, ‒NH2, ‒OH) hybrid materials: structural relevance with variation of substituent groups and photochemical properties
Zhai, Xiang-Sheng; Zhu, Wen-Gang; Xu, Wei; Huang, Ya-Jing; Zheng, Yue-Qing; CrystEngComm 17 (2015) 2376–; doi:10.1039/C4CE02307B

data_7219455
_publ_section_title
;
 A family of 3D UO22+--5-X-1,3-dicarboxylate (X = --H, --NO2, --NH2, --OH)
 hybrid materials: structural relevance with variation of substituent
 groups and photochemical properties
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2376
_journal_paper_doi               10.1039/C4CE02307B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C16 H10 O13 U2, 9(H2 O)'
_chemical_formula_sum            'C16 H28 O22 U2'
_chemical_formula_weight         1048.3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
;
2015-01-28 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                108.95(3)
_cell_angle_beta                 95.14(3)
_cell_angle_gamma                109.32(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6655(19)
_cell_length_b                   11.002(2)
_cell_length_c                   15.304(3)
_cell_measurement_reflns_used    11274
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.99
_cell_volume                     1416.7(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11635
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.465
_exptl_absorpt_correction_T_max  0.179
_exptl_absorpt_correction_T_min  0.146
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
The solvent molecules in the structure were highly disordered. Efforts to 
locate and refine the solvent peaks were in vain. The SQUEEZE routine was
used to remove the scattering from the highly disordered solvent molecules,
the 184 electrons can be accounted for by 9 water molecules per formula unit,
and the reported formula, formula weight, density, F(000), etc. include the
solvents.
;
_refine_diff_density_max         2.528
_refine_diff_density_min         -3.378
_refine_diff_density_rms         0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5165
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0862P)^2^+15.2636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                3859
_reflns_number_total             5165
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce02307b2.cif
_cod_data_source_block           shx97
_cod_depositor_comments
'Adding full bibliography for 7219455--7219458.cif.'
_cod_database_code               7219455
_platon_squeeze_void_probe_radius 1.20