Structure and spectroscopy of hydrated neptunyl(vi) nitrate complexes.
Lindqvist-Reis, Patric; Apostolidis, Christos; Walter, Olaf; Marsac, Remi; Banik, Nidhu Lal; Skripkin, Mikhail Yu; Rothe, Jörg; Morgenstern, Alfred; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15275–15279; doi:10.1039/c3dt51650d

data_7023630
_publ_section_title
;
 Structure and spectroscopy of hydrated neptunyl(vi) nitrate complexes.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15275
_journal_page_last               15279
_journal_paper_doi               10.1039/c3dt51650d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'H6 N2 Np O11'
_chemical_formula_sum            'H6 N2 Np O11'
_chemical_formula_weight         447.07
_chemical_name_common            Trisaqua-Neptunyl-dinitrate
_chemical_name_systematic        tris-aqua-Neptunyldinitrate
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_cell_angle_alpha                82.3280(10)
_cell_angle_beta                 82.0830(10)
_cell_angle_gamma                64.4870(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0076(6)
_cell_length_b                   7.0747(6)
_cell_length_c                   9.9225(8)
_cell_measurement_reflns_used    6725
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.15
_cell_measurement_theta_min      6.403
_cell_volume                     438.21(6)
_computing_cell_refinement       'APEX II (Bruker, 2007)'
_computing_data_collection       'APEX II (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XPMA (Zsolnai, 1996), ORTEP (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II Quazar'
_diffrn_measurement_method       'combined omega- and phi-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10954
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.582
_diffrn_reflns_theta_min         2.079
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.912
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.2924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.388
_exptl_crystal_description       quader
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.145
_refine_diff_density_max         2.128
_refine_diff_density_min         -3.927
_refine_diff_density_rms         0.352
_refine_ls_extinction_coef       0.204(5)
_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   1.191
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.1087P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2159
_reflns_number_total             2464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt51650d.cif
_cod_data_source_block           cait85z
_cod_database_code               7023630
_shelx_estimated_absorpt_t_min   0.140
_shelx_estimated_absorpt_t_max   0.277
_shelxl_version_number           2013-2
_shelx_res_checksum              99947
_shelx_hkl_checksum              24422