Luminescence from Neptunyl(VI) Species in Solution
Catherine Talbot-Eeckelaers; Simon J. A. Pope; Amanda J. Hynes; Roy Copping; Chris J. Jones; Robin J. Taylor; Stephen Faulkner; Daniel Sykes; Francis R. Livens; Iain May; Journal of the American Chemical Society 129 (2007) 2442–2443; doi:10.1021/ja068522n

data_4109148
_publ_contact_author
;
    Roy Copping
;
_publ_section_title
;
 Luminescence from Neptunyl(VI) Species in Solution
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2442
_journal_page_last               2443
_journal_paper_doi               10.1021/ja068522n
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'Ge2 H74 Na16 Np2 O109 W18'
_chemical_formula_weight         6114.91
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.04(3)
_cell_angle_beta                 73.27(3)
_cell_angle_gamma                64.51(3)
_cell_formula_units_Z            1
_cell_length_a                   13.352(3)
_cell_length_b                   13.409(3)
_cell_length_c                   16.143(3)
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.96
_cell_measurement_theta_min      2.47
_cell_volume                     2496.1(12)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_data_collection
; 
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega'
_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  0.1080
_diffrn_reflns_av_sigmaI/netI    0.1348
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14220
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    23.493
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.068
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.357
_refine_diff_density_min         -4.370
_refine_diff_density_rms         0.875
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0998
_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^)+(0.1449P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2391
_refine_ls_wR_factor_ref         0.2552
_reflns_number_gt                4582
_reflns_number_total             7115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068522nsi20061207_084122.cif
_cod_data_source_block           oim50cutpb1
_cod_original_cell_volume        2496.1(9)
_cod_database_code               4109148