#------------------------------------------------------------------------------
#$Date: 2009-08-08 20:50:04 +0300 (Sat, 08 Aug 2009) $
#$Revision: 805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003124.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003124
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1999
_journal_volume     B55
_journal_page_first     1
_journal_page_last     7
loop_
_publ_author_name
;
     streltsov
;
_chemical_formula_sum     'Nd1 Fe1 O3'
_chemical_formula_weight     248.08
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_space_group_name_Hall     '-P 2ac 2n'
loop_
    _symmetry_equiv_pos_as_xyz
    +x,+y,+z
    1/2-x,-y,1/2+z
    1/2+x,1/2-y,1/2-z
    -x,1/2+y,-z
    -x,-y,-z
    1/2+x,+y,1/2-z
    1/2-x,1/2+y,1/2+z
    +x,1/2-y,+z
_cell_length_a     5.5887(5)
_cell_length_b     7.7619(5)
_cell_length_c     5.4489(5)
_cell_angle_alpha     90.000(7)
_cell_angle_beta     90.000(7)
_cell_angle_gamma     90.000(7)
_cell_volume     236.37(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     12
_cell_measurement_theta_min     40.820
_cell_measurement_theta_max     49.420
_cell_measurement_temperature     293
_exptl_crystal_description     Rectangular
_exptl_crystal_colour     Red
_exptl_crystal_size_max     0.25x10^-5^
_exptl_crystal_size_mid     ?
_exptl_crystal_size_min     ?
_exptl_crystal_density_diffrn     6.971
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     440
_exptl_absorpt_coefficient_mu     41.64
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     0.5856
_exptl_absorpt_correction_T_max     0.6787
_diffrn_ambient_temperature     293
_diffrn_radiation_type     xray_vertical_wiggler
_diffrn_radiation_wavelength     0.84
_diffrn_radiation_source     photon_factory_bl14a
_diffrn_radiation_monochromator     si(111)
_diffrn_measurement_device     bl14a_4-circle
_diffrn_measurement_method     \w-2\q
_diffrn_reflns_number     9496
_diffrn_reflns_av_R_equivalents     .059
_diffrn_reflns_av_sigmaI/netI     .019
_diffrn_reflns_theta_min     5.4
_diffrn_reflns_theta_max     66.81
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     11
_diffrn_reflns_reduction_process     ?
_diffrn_standards_number     6
_diffrn_standards_interval_count     94
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     3
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
_reflns_number_total     1328
_reflns_number_observed     1328
_reflns_observed_criterion     I>2\s(I)
_refine_ls_structure_factor_coef     F
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     .03
_refine_ls_R_factor_obs     .029
_refine_ls_wR_factor_all     .033
_refine_ls_wR_factor_obs     .033
_refine_ls_goodness_of_fit_all     2.491
_refine_ls_goodness_of_fit_obs     2.509
_refine_ls_number_reflns     1328
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_number_constraints     0
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     w=1/\s^2^(F)
_refine_ls_shift/esd_max     0.00009
_refine_ls_shift/esd_mean     .
_refine_diff_density_max     4.996
_refine_diff_density_min     -7.819
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_extinction_coef     r*<\s(r*)
_refine_ls_abs_structure_details     none
_refine_ls_abs_structure_Flack     0
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Nd ? -.070007 4.028 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
    Fe ? .372986 1.146 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
    O ? .015991 .008972 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_calc_attached_atom
    Nd .04907(3) .25000 -.01088(3) .00581(4) Uani ? ?
    Fe .00000 .00000 .50000 .00473(12) Uani ? ?
    O1 .4760(4) .25000 .0866(4) .0068(7) Uani ? ?
    O2 -.2949(3) -.0459(2) .2955(3) .0067(5) Uani ? ?
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Nd .00706(5) .00374(4) .00665(4) .00000 -.00076(3) .00000
    Fe .00616(12) .00288(11) .00515(12) .00028(9) .00012(8) -.00008(8)
    O1 .0099(7) .0021(6) .0083(7) .00000 -.0011(5) .00000
    O2 .0075(5) .0055(5) .0073(4) -.0011(4) -.0022(4) .0008(3)