Expansion of the Rich Structures and Magnetic Properties of Neptunium Selenites: Soft Ferromagnetism in Np(SeO3)2.
Diefenbach, Kariem; Lin, Jian; Cross, Justin N.; Dalal, Naresh S.; Shatruk, Michael; Albrecht-Schmitt, Thomas E; Inorganic chemistry 53 (2014) 7154–7159; doi:10.1021/ic500181t

data_4340085
_publ_section_title
;
 Expansion of the Rich Structures and Magnetic Properties of Neptunium
 Selenites: Soft Ferromagnetism in Np(SeO3)2.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7154
_journal_page_last               7159
_journal_paper_doi               10.1021/ic500181t
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         NpO2(SeO3)
_chemical_formula_sum            'Np O5 Se'
_chemical_formula_weight         395.96
_chemical_melting_point          ?
_chemical_name_common            'Neptunium selenite'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.043(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.2501(3)
_cell_length_b                   9.2223(7)
_cell_length_c                   5.3840(4)
_cell_measurement_reflns_used    1522
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.78
_cell_volume                     211.03(3)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1551
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3327
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    33.145
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   shelxprep
_exptl_crystal_colour            Garnet
_exptl_crystal_density_diffrn    6.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Acicular
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.018
_refine_diff_density_max         4.749
_refine_diff_density_min         -2.571
_refine_diff_density_rms         0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.860
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.860
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0038P)^2^+1.3171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                508
_reflns_number_total             512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500181t_si_001.cif
_cod_data_source_block           NpO2SeO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340084--4340085.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N/A' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      p21/m
_cod_database_code               4340085