Structures of NiCd6+δ (−0.32 ≤ δ ≤ 0.35) ‒ a γ-brass related phase, and NiCd1+δ (0 ≤ δ ≤ 0.05) ‒ a Ti2Ni type phase in the nickel‒cadmium system
Jana, Partha Pratim; Lidin, Sven; CrystEngComm 15 (2013) 745–; doi:10.1039/c2ce25982f

data_7208861
_publ_section_title
;
 Structures of NiCd6+\d (&#x2212;0.32 &#x2264; \d &#x2264; 0.35) -- a
 \g-brass related phase, and NiCd1+\d (0 &#x2264; \d &#x2264; 0.05) -- a
 Ti2Ni type phase in the nickel--cadmium system
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              745
_journal_paper_doi               10.1039/c2ce25982f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'Cd12 Ni12'
_chemical_formula_weight         2053.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3946(3)
_cell_length_b                   11.3946(3)
_cell_length_c                   11.3946(3)
_cell_measurement_reflns_used    2262
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      3.09
_cell_volume                     1479.44(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1367
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.0068
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2965
_diffrn_reflns_theta_full        28.63
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    31.634
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    9.2151
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.54
_refine_ls_extinction_coef       320(20)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_all   1.21
_refine_ls_goodness_of_fit_gt    1.20
_refine_ls_number_constraints    0
_refine_ls_number_parameters     11
_refine_ls_number_reflns         116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0101
_refine_ls_R_factor_gt           0.0095
_refine_ls_shift/su_max          0.0144
_refine_ls_shift/su_mean         0.0022
_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         0.0294
_refine_ls_wR_factor_gt          0.0289
_reflns_number_gt                114
_reflns_number_total             116
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c2ce25982f.txt
_cod_data_source_block           Ia
_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/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-F 4abvw;2abvw;3'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7208861