Synthesis, Structure, and Magnetism of Np2O5
Tori Z. Forbes; Peter C. Burns; S. Skanthakumar; L. Soderholm; Journal of the American Chemical Society 129 (2007) 2760–2761; doi:10.1021/ja069250r

data_4109157
_publ_section_title
;
 Synthesis, Structure, and Magnetism of Np2O5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2760
_journal_page_last               2761
_journal_paper_doi               10.1021/ja069250r
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'Np2 O5'
_chemical_formula_sum            'Np2 O5'
_chemical_formula_weight         554.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.089(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1680(17)
_cell_length_b                   6.5842(14)
_cell_length_c                   9.3127(14)
_cell_measurement_temperature    571(2)
_cell_volume                     449.81(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6578
_diffrn_reflns_theta_full        32.94
_diffrn_reflns_theta_max         32.94
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    45.853
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.03
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y-scan (SHELXTL-NT; Bruker, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    8.182
_exptl_crystal_description       acicular
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.212
_refine_diff_density_min         -4.126
_refine_diff_density_rms         0.879
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.749
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                904
_reflns_number_total             1665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja069250rsi20061222_044431.cif
_cod_data_source_block           p2c
_cod_original_cell_volume        449.81(15)
_cod_database_code               4109157