Correlations and Differences between Uranium(VI) Arsonates and Phosphonates
Pius O. Adelani; Laurent J. Jouffret; Jennifer E. S. Szymanowski; Peter C. Burns; Inorganic Chemistry 51 (2012) 12032–12040; doi:10.1021/ic301942t

data_4330977
_publ_section_title
;
 Correlations and Differences between Uranium(VI) Arsonates and
 Phosphonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12032
_journal_page_last               12040
_journal_paper_doi               10.1021/ic301942t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C12 H8 As4 O18 U2, 2(O)'
_chemical_formula_sum            'C12 H8 As4 O20 U2'
_chemical_formula_weight         1247.92
_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
_cell_angle_alpha                77.787(2)
_cell_angle_beta                 81.552(2)
_cell_angle_gamma                89.978(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0383(13)
_cell_length_b                   12.336(2)
_cell_length_c                   15.889(3)
_cell_measurement_reflns_used    7135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.56
_cell_volume                     1522.4(5)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17940
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.012
_exptl_absorpt_correction_T_max  0.3616
_exptl_absorpt_correction_T_min  0.2617
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.015
_platon_squeeze_details
;
;
_refine_diff_density_max         4.957
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.338
_refine_ls_extinction_coef       0.00047(12)
_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   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6905
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0646P)^2^+0.9419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                5573
_reflns_number_total             6905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301942t_si_002_2.cif
_cod_data_source_block           final
_cod_original_cell_volume        1522.4(4)
_cod_database_code               4330977