Structural Evolution of GdBaCo2O5+δ(δ = 7/18) at Elevated Temperatures
Ishizawa, Nobuo; Asaka, Toru; Kudo, Tatsunari; Fukuda, Koichiro; Yasuhara, Akira; Abe, Nobuyuki; Arima, Taka-hisa; Chemistry of Materials  (2014) 141114094038007–; doi:10.1021/cm503132e

data_4002617
_publ_section_title
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 Structural Evolution of GdBaCo2O5+\d(\d = 7/18) at Elevated Temperatures
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_journal_name_full               'Chemistry of Materials'
_journal_page_first              141114094038007
_journal_paper_doi               10.1021/cm503132e
_journal_year                    2014
_chemical_formula_sum            'Ba Co2 Gd O5.389'
_chemical_formula_weight         498.7
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.89400(10)
_cell_length_b                   3.89400(10)
_cell_length_c                   7.52880(10)
_cell_measurement_temperature    322
_cell_modulation_dimension       2
_cell_volume                     114.161(4)
_diffrn_ambient_temperature      322
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_index_m_2_max 1
_diffrn_reflns_limit_index_m_2_min -1
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5020
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    29.91
_exptl_absorpt_correction_T_max  0.2118
_exptl_absorpt_correction_T_min  0.1521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_density_diffrn    7.2512
_exptl_crystal_description       sphere
_exptl_crystal_F_000             217
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_size_rad          0.04
_refine_diff_density_max         7.06
_refine_diff_density_min         -14.47
_refine_ls_extinction_coef       310(20)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.50
_refine_ls_goodness_of_fit_ref   2.16
_refine_ls_number_constraints    0
_refine_ls_number_parameters     50
_refine_ls_number_reflns         932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.0285
_refine_ls_shift/su_mean         0.0049
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                642
_reflns_number_total             932
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm503132e_si_002.cif
_cod_data_source_block           50h-incomm
_cod_depositor_comments
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The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to /home/saulius/struct/CIF-dictionaries/IUCr/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.5 from 2014-11-21.

Automatic conversion script
Id: cif_fix_values 3866 2015-08-17 15:13:47Z robertas 

The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'Ba1 Co2 Gd1 O5.389'
_cod_database_code               4002617