Incommensurate structure of GdBaCo2O5+δ (δ∼0.38)
Ishizawa, N.; Asaka, T.; Kudo, T.; Fukuda, K.; Abe, N.; Arima, T.; Journal of Solid State Chemistry 198 (2013) 532–541; doi:10.1016/j.jssc.2012.11.004

data_1562775
_publ_section_title
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 Incommensurate structure of GdBaCo2O5+\d (\d\\sim 0.38)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              532
_journal_page_last               541
_journal_paper_doi               10.1016/j.jssc.2012.11.004
_journal_volume                  198
_journal_year                    2013
_chemical_absolute_configuration .
_chemical_formula_sum            'Ba Co2 Gd O5.331'
_chemical_formula_weight         497.7
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_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            9
_cell_length_a                   11.68020(10)
_cell_length_b                   11.68020(10)
_cell_length_c                   7.52670(10)
_cell_measurement_temperature    296
_cell_measurement_theta_max      45.38
_cell_volume                     1026.846(18)
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCDarea-detecto'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0096
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21501
_diffrn_reflns_theta_full        45.4
_diffrn_reflns_theta_max         45.4
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    29.926
_exptl_absorpt_correction_T_max  0.1826
_exptl_absorpt_correction_T_min  0.1223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_density_diffrn    7.2419
_exptl_crystal_F_000             1950
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.45
_refine_diff_density_min         -3.62
_refine_ls_extinction_coef       330(20)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.51
_refine_ls_goodness_of_fit_ref   2.39
_refine_ls_number_constraints    3
_refine_ls_number_parameters     77
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.0295
_refine_ls_shift/su_mean         0.0025
_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          0.0393
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                2216
_reflns_number_total             2513
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2913-198-532.cif
_cod_data_source_block           3d-split
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 4;-2'
_cod_original_formula_sum        'Ba1 Co2 Gd1 O5.331'
_cod_database_code               1562775