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_7219457
_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 H12 N2 O13 U2, C6 H16 N'
_chemical_formula_sum            'C22 H28 N3 O13 U2'
_chemical_formula_weight         1018.53
_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                109.52(3)
_cell_angle_beta                 91.56(3)
_cell_angle_gamma                109.61(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6416(19)
_cell_length_b                   10.973(2)
_cell_length_c                   15.997(3)
_cell_measurement_reflns_used    14242
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     1484.0(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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1198
_diffrn_reflns_av_sigmaI/netI    0.1581
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14242
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.964
_exptl_absorpt_correction_T_max  0.191
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.151
_refine_diff_density_max         4.049
_refine_diff_density_min         -3.583
_refine_diff_density_rms         0.370
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6699
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+18.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                3943
_reflns_number_total             6699
_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               7219457