M3(Au,Ge)19 and M3.25(Au,Ge)18 (M = Ca, Yb): Distinctive Phase Separations Driven by Configurational Disorder in Cubic YCd6-Type Derivatives
Qisheng Lin; John D. Corbett; Inorganic Chemistry 49 (2010) 4570–4577; doi:10.1021/ic100118q

data_4315495
_publ_contact_author_address
;359 Spedding Hall
Iowa State University
Ames, IA, 50010
;
_publ_contact_author_email       jdc@ameslab.gov
_publ_contact_author_name        'John D Corbett'
_publ_section_title
;
 M3(Au,Ge)19 and M3.25(Au,Ge)18 (M = Ca, Yb): Distinctive Phase
 Separations Driven by Configurational Disorder in Cubic YCd6-Type
 Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4570
_journal_page_last               4577
_journal_paper_doi               10.1021/ic100118q
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Au101.85 Ge42.15, 48(Ca0.04), 24(Ca)'
_chemical_formula_sum            'Au12.73 Ca3.25 Ge5.27'
_chemical_formula_weight         3020.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   14.6843(9)
_cell_length_b                   14.6843(9)
_cell_length_c                   14.6843(9)
_cell_measurement_reflns_used    731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      1.96
_cell_volume                     3166.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SMART CCD APEX II'
_diffrn_measurement_method       w/
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9852
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    128.300
_exptl_absorpt_correction_T_max  0.089
_exptl_absorpt_correction_T_min  0.015
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    12.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             9915
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.019
_refine_diff_density_max         2.836
_refine_diff_density_min         -2.320
_refine_diff_density_rms         0.576
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0250P)^2^+229.0883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                677
_reflns_number_total             731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100118q_si_003_6.cif
_cod_data_source_block           crystal_s1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315495