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_4002613
_publ_section_title
;
 Structural Evolution of GdBaCo2O5+\d(\d = 7/18) at Elevated Temperatures
;
_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 O5.19'
_chemical_formula_weight         495.5
_chemical_name_systematic        ' ?'
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_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                   3.8984(4)
_cell_length_b                   3.8984(4)
_cell_length_c                   7.5532(16)
_cell_measurement_temperature    404
_cell_volume                     114.79(3)
_diffrn_ambient_temperature      404
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            620
_diffrn_reflns_theta_full        30.1
_diffrn_reflns_theta_max         30.1
_diffrn_reflns_theta_min         5.89
_exptl_absorpt_coefficient_mu    29.74
_exptl_absorpt_correction_T_max  0.1240
_exptl_absorpt_correction_T_min  0.0681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_density_diffrn    7.1677
_exptl_crystal_description       'triangular pyramidal'
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.16
_refine_diff_density_min         -0.89
_refine_ls_extinction_coef       300(20)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.92
_refine_ls_goodness_of_fit_ref   1.82
_refine_ls_number_constraints    0
_refine_ls_number_parameters     16
_refine_ls_number_reflns         132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.0061
_refine_ls_shift/su_mean         0.0012
_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          0.0267
_refine_ls_wR_factor_ref         0.0272
_reflns_number_gt                117
_reflns_number_total             132
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm503132e_si_002.cif
_cod_data_source_block           c130
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_Hall     '-P 4;-2'
_cod_original_formula_sum        'Ba1 Co2 Gd1 O5.19'
_cod_database_code               4002613