Ce11Ge3.73(2)In6.27: Solid-state synthesis, crystal structure and site-preference
Jeon, Beom-Yong; Nam, Gnu; Lee, Dong Woo; Min Ok, Kang; You, Tae-Soo; Journal of Solid State Chemistry 236 (2016) 195–202; doi:10.1016/j.jssc.2015.07.049

data_1561576
_publ_section_title
;
 Ce11Ge3.73(2)In6.27: Solid-state synthesis, crystal structure and
 site-preference
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              195
_journal_page_last               202
_journal_paper_doi               10.1016/j.jssc.2015.07.049
_journal_volume                  236
_journal_year                    2016
_chemical_formula_moiety         Ce11Ge3.73In6.27
_chemical_formula_sum            'Ce11 Ge3.73 In6.27'
_chemical_formula_weight         2531.90
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.01630(10)
_cell_length_b                   12.01630(10)
_cell_length_c                   16.5396(2)
_cell_measurement_reflns_used    13770
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.10
_cell_volume                     2388.18(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13770
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.865
_diffrn_reflns_theta_min         2.095
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    30.975
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2002)
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             4258
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.771
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       0.000094(7)
_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   1.280
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0068P)^2^+48.3243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0371
_reflns_number_gt                822
_reflns_number_total             860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-236-195.cif
_cod_data_source_block           Ce11Ge6In4_0m
_cod_original_cell_volume        2388.18(5)
_cod_original_formula_sum        Ce11Ge3.73In6.27
_cod_database_code               1561576
_shelxl_version_number           2013-3
_shelx_res_checksum              7015
_shelx_hkl_checksum              4378
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n