Interactions of 1-Methylimidazole with UO2(CH3CO2)2 and UO2(NO3)2: Structural, Spectroscopic, and Theoretical Evidence for Imidazole Binding to the Uranyl Ion
Keith E. Gutowski; Violina A. Cocalia; Scott T. Griffin; Nicholas J. Bridges; David A. Dixon; Robin D. Rogers; Journal of the American Chemical Society 129 (2007) 526–536; doi:10.1021/ja064592i

data_4108981
_publ_contact_author_address
;Department of Chemistry
313D Shelby Hall
500 Campus Drive
The University of Alabama
Tuscaloosa, AL 35487
;
_publ_contact_author_email       rdrogers@bama.ua.edu
_publ_contact_author_fax         205-348-0823
_publ_contact_author_name        'Robin D. Rogers'
_publ_contact_author_phone       205-348-4323
_publ_section_title
;
 Interactions of 1-Methylimidazole with UO2(CH3CO2)2 and UO2(NO3)2:
 Structural, Spectroscopic, and Theoretical Evidence for Imidazole Binding
 to the Uranyl Ion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              526
_journal_page_last               536
_journal_paper_doi               10.1021/ja064592i
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C12 H18 N4 O6 U'
_chemical_formula_sum            'C12 H18 N4 O6 U'
_chemical_formula_weight         552.33
_chemical_name_common
;
 UO2(Ac)2(Meimid)2 (Ac = CH3COO, Meimid = 1-methyl-imidazole)
;
_space_group_IT_number           2
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_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
_cell_angle_alpha                106.470(2)
_cell_angle_beta                 93.962(3)
_cell_angle_gamma                113.016(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4534(12)
_cell_length_b                   7.9041(13)
_cell_length_c                   7.9896(13)
_cell_measurement_reflns_used    860
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      3.03
_cell_volume                     406.72(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0091
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2550
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    10.013
_exptl_absorpt_correction_T_max  1.024
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.043
_refine_diff_density_min         -1.728
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.0639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                1801
_reflns_number_total             1801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064592isi20060628_035243.cif
_cod_data_source_block           v1
_cod_original_cell_volume        406.72(11)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4108981