NdO(NO~3~)
Li, Ya-Feng; Jin, Li; Li, Dan-Ping; Zhang, Long; Acta Crystallographica Section E 64 (2008) i81–; doi:10.1107/S1600536808036295

data_2220185
_publ_section_title
;
 NdO(NO~3~)
;
_journal_coeditor_code           HB2833
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i81
_journal_paper_doi               10.1107/S1600536808036295
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Nd O (N O3)'
_chemical_formula_moiety         'N Nd O4'
_chemical_formula_sum            'N Nd O4'
_chemical_formula_weight         222.25
_chemical_name_systematic
;
neodymium(III) oxide nitrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5233(15)
_cell_length_b                   5.1618(10)
_cell_length_c                   8.7157(17)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      3.58
_cell_volume                     338.46(11)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2002)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2002)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2962
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    15.186
_exptl_absorpt_correction_T_max  0.158
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.814
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         410
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.764
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0285P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                405
_reflns_number_total             410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2833.cif
_cod_data_source_block           I
_cod_database_code               2220185
_cod_database_fobs_code          2220185