X-ray diffraction study of Nd~2~CuO~4~ single crystals at 20 K
Makarova, I. P.; Simonov, V. I.; Blomberg, M. K.; Merisalo, M. J.; Acta Crystallographica Section B 52 (1996) 93–99; doi:10.1107/S0108768195009967

data_2101455
_publ_section_title
;
 X-ray diffraction study of Nd~2~CuO~4~ 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                   3.9379(2)
_cell_length_b                   3.9379(2)
_cell_length_c                   12.1400(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    20
_cell_measurement_theta_max      25
_cell_measurement_theta_min      23
_cell_volume                     188.256(16)
_diffrn_measurement_device       'Huber 5042'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5609
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1664
_diffrn_reflns_theta_max         30
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    17.12
_exptl_absorpt_correction_T_max  0.2106
_exptl_absorpt_correction_T_min  0.1859
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.34
_exptl_crystal_description       spherical
_exptl_crystal_size_rad          0.14
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.085
_refine_ls_extinction_coef       0.44
_refine_ls_extinction_method     'Lorentzian (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_all   1.82
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     16
_refine_ls_number_reflns         173
_refine_ls_R_factor_obs          0.0060
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0076
_reflns_number_observed          208
_reflns_number_total             208
_cod_data_source_file            sh0051.cif
_cod_data_source_block           sh0051b
_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        188.26
_cod_original_formula_sum        'Cu1 Nd2 O4'
_cod_database_code               2101455