#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/14/2101454.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101454
loop_
_publ_author_name
'Makarova, I. P.'
'Simonov, V. I.'
'Blomberg, M. K.'
'Merisalo, M. J.'
_publ_section_title
;
 X-ray diffraction study of Nd₂CuO₄ single crystals at 20 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              93
_journal_page_last               99
_journal_paper_doi               10.1107/S0108768195009967
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Cu Nd2 O4'
_chemical_formula_weight         416.02
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.9488(3)
_cell_length_b                   3.9488(3)
_cell_length_c                   12.1869(9)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      23
_cell_volume                     190.03(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5609
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5015
_diffrn_reflns_theta_max         47
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    16.96
_exptl_absorpt_correction_T_max  0.2405
_exptl_absorpt_correction_T_min  0.1899
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.27
_exptl_crystal_description       spherical
_exptl_crystal_size_rad          0.14
_refine_diff_density_max         0.95
_refine_diff_density_min         -1.21
_refine_ls_extinction_coef       0.43
_refine_ls_extinction_method     'Lorentzian (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_all   1.84
_refine_ls_number_parameters     18
_refine_ls_number_reflns         484
_refine_ls_R_factor_obs          0.0070
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0082
_reflns_number_observed          525
_reflns_number_total             525
_cod_data_source_file            sh0051.cif
_cod_data_source_block           sh0051a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        190.03
_cod_original_formula_sum        'Cu1 Nd2 O4'
_cod_database_code               2101454
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nd .0 .0 .351056(3)
Cu .0 .0 .0
O(1) .0 .5 .0
O(2) .0 .5 .25
