Pd2Cd11− (0.21≤δ≤0.51)‒a partly disordered γ-brass type phase and Pd0.238Cd0.762-a γ-brass related incommensurate phase in the palladium‒cadmium system
Jana, Partha Pratim; Lidin, Sven; Journal of Solid State Chemistry 201 (2013) 244–249; doi:10.1016/j.jssc.2013.01.044

data_1562670
_publ_section_title
;
 Pd2Cd11&#x2212; (0.21&#x2264;\d&#x2264;0.51)--a partly disordered
 \g-brass type phase and Pd0.238Cd0.762-a \g-brass related incommensurate
 phase in the palladium--cadmium system
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              244
_journal_page_last               249
_journal_paper_doi               10.1016/j.jssc.2013.01.044
_journal_volume                  201
_journal_year                    2013
_chemical_formula_sum            'Cd10.502 Pd2'
_chemical_formula_weight         1393.3
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9593(3)
_cell_length_b                   9.9593(3)
_cell_length_c                   9.9593(3)
_cell_measurement_reflns_used    1154
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.71
_cell_measurement_theta_min      2.89
_cell_volume                     987.84(5)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1367
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1656
_diffrn_reflns_theta_full        28.6
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    25.559
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    9.3656
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.43
_refine_diff_density_min         -1.29
_refine_ls_extinction_coef       81(15)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_all   1.48
_refine_ls_goodness_of_fit_gt    1.49
_refine_ls_number_constraints    0
_refine_ls_number_parameters     23
_refine_ls_number_reflns         256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.0435
_refine_ls_shift/su_mean         0.0143
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0473
_refine_ls_wR_factor_gt          0.0469
_reflns_number_gt                250
_reflns_number_total             256
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2013-201-244.cif
_cod_data_source_block           II
_cod_depositor_comments
;
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     'I -4;2;3'
_cod_database_code               1562670