First Structural Evidence of Actinide-Nitrite Coordination
Grigory B. Andreev; Nina A. Budantseva; Ivan G. Tananaev; Boris F. Myasoedov; Inorganic Chemistry 47 (2008) 2943–2945; doi:10.1021/ic800158f

data_4304994
_publ_section_title
;
First Structural Evidence of Actinide-Nitrite Coordination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2943
_journal_page_last               2945
_journal_paper_doi               10.1021/ic800158f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C12 H8 N3 Np O8, 2(C H6 N3)'
_chemical_formula_sum            'C14 H20 N9 Np O8'
_chemical_formula_weight         679.39
_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                68.080(1)
_cell_angle_beta                 88.213(1)
_cell_angle_gamma                73.254(1)
_cell_formula_units_Z            2
_cell_length_a                   8.93290(10)
_cell_length_b                   11.6669(2)
_cell_length_c                   11.6698(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1076.44(3)
_computing_cell_refinement       'APEX 2 (Bruker, 2006)'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'APEX 2 (Bruker, 2006)'
_computing_molecular_graphics    'APEX 2 (Bruker, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Kappa APEX II 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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21939
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    4.888
_exptl_absorpt_correction_T_max  0.4414
_exptl_absorpt_correction_T_min  0.3867
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'APEX 2 (Bruker, 2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.749
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         13132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                11991
_reflns_number_total             13132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800158f-file002.cif
_cod_data_source_block           np
_cod_database_code               4304994