Ternary systems Sr–{Ni,Cu}–Si: Phase equilibria and crystal structure of ternary phases
Nasir, Navida; Melnychenko-Koblyuk, Nataliya; Grytsiv, Andriy; Rogl, Peter; Giester, Gerald; Wosik, Jaroslaw; Nauer, Gerhard E.; Journal of Solid State Chemistry 183 (2010) 565–574; doi:10.1016/j.jssc.2009.12.023

data_1563694
_publ_section_title
;
 Ternary systems Sr--{Ni,Cu}--Si: Phase equilibria and crystal structure
 of ternary phases
;
_journal_issue                   3
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              565
_journal_page_last               574
_journal_paper_doi               10.1016/j.jssc.2009.12.023
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Ba Cd2 Ge2'
_chemical_formula_weight         507.32
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.678(2)
_cell_length_b                   4.678(2)
_cell_length_c                   11.440(2)
_cell_measurement_temperature    298(2)
_cell_volume                     250.35(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            598
_diffrn_reflns_theta_full        36.07
_diffrn_reflns_theta_max         36.07
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    27.773
_exptl_absorpt_correction_T_max  0.3373
_exptl_absorpt_correction_T_min  0.3373
_exptl_crystal_density_diffrn    6.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.527
_refine_diff_density_min         -2.272
_refine_diff_density_rms         0.424
_refine_ls_extinction_coef       0.0244(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+1.0783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                201
_reflns_number_total             208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-565.cif
_cod_data_source_block           bacd2ge2
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_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_cell_volume        250.38(16)
_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               1563694