Eutectoid Flux Growth and Physical Properties of Single Crystal Ln117Ni54‒ySn112‒z(Ln = Gd‒Dy)
Reyes, Luis E.; McDougald, Roy N.; McCandless, Gregory T.; Khan, Mojammel; Young, David P.; Chan, Julia Y.; Crystal Growth & Design 15 (2015) 295–; doi:10.1021/cg501364h

data_4512426
_publ_section_title
;
 Eutectoid Flux Growth and Physical Properties of Single Crystal
 Ln117Ni54--ySn112--z(Ln = Gd--Dy)
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              295
_journal_paper_doi               10.1021/cg501364h
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'Dy117 Ni52.62 Sn112'
_chemical_formula_weight         35395.25
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-09-08 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.823(4)
_cell_length_b                   29.823(4)
_cell_length_c                   29.823(4)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.7
_cell_volume                     26525(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa D8 Quest CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            58162
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.516
_diffrn_reflns_theta_min         2.265
_diffrn_source                   'I\mS microfocus tube'
_exptl_absorpt_coefficient_mu    46.409
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Sheldrick,2014
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    8.863
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             59182
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         6.710
_refine_diff_density_min         -9.099
_refine_diff_density_rms         0.701
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.641
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.641
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+9.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1939
_reflns_number_total             2048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501364h_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4512425--4512427.cif.'
_cod_original_cell_volume        26526(10)
_cod_database_code               4512426
_shelxl_version_number           2014-3
_shelx_res_checksum              10447
_shelx_hkl_checksum              57216