data_4000238 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_moiety 'Ce2 In8 Ir' _chemical_formula_sum 'Ce2 In8 Ir' _chemical_formula_weight 1391.00 _symmetry_cell_setting 'Tetragonal' _symmetry_space_group_name_H-M 'P 4/m m m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x, -y, -z' '-x, y, -z' '-y, -x, -z' 'y, x, -z' 'y, -x, z' '-y, x, z' '-x, -y, -z' 'x, y, -z' '-x, y, z' 'x, -y, z' 'y, x, z' '-y, -x, z' '-y, x, -z' 'y, -x, -z' _cell_length_a 4.6710(6) _cell_length_b 4.6710(6) _cell_length_c 12.1950(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 266.07(5) _cell_formula_units_Z 1 _cell_measurement_temperature 298 _cell_measurement_reflns_used 1204 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 35.0 _exptl_crystal_description fragment _exptl_crystal_colour black _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 8.681 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 585 _exptl_absorpt_coefficient_mu 37.711 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.1642 _exptl_absorpt_correction_T_max 0.6604 _exptl_absorpt_process_details 'HKL Scalepack (Otwinowski & Minor 1997)' _diffrn_ambient_temperature 298 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'KappaCCD' _diffrn_measurement_method ' \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <2 _diffrn_reflns_number 1176 _diffrn_reflns_av_R_equivalents 0.068 _diffrn_reflns_av_sigmaI/netI 0.0527 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.3 _diffrn_reflns_theta_max 35.0 _reflns_number_total 408 _reflns_number_gt 372 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+1.0393P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0017(6) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 408 _refine_ls_number_parameters 17 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.047 _refine_ls_R_factor_gt 0.042 _refine_ls_wR_factor_ref 0.108 _refine_ls_wR_factor_gt 0.105 _refine_ls_goodness_of_fit_ref 1.111 _refine_ls_restrained_S_all 1.111 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.0000 0.0000 0.5000 0.0154(3) Uani 1 16 d S . . Ce1 Ce 0.0000 0.0000 0.80602(8) 0.0154(3) Uani 1 8 d S . . In1 In 0.5000 0.0000 1.0000 0.0220(3) Uani 1 8 d S . . In2 In 0.0000 0.5000 0.61993(9) 0.0184(3) Uani 1 4 d S . . In3 In 0.5000 0.5000 0.80562(11) 0.0195(3) Uani 1 8 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir1 0.0134(3) 0.0134(3) 0.0193(4) 0.000 0.000 0.000 Ce1 0.0140(3) 0.0140(3) 0.0182(5) 0.000 0.000 0.000 In1 0.0169(6) 0.0286(7) 0.0205(7) 0.000 0.000 0.000 In2 0.0222(5) 0.0138(4) 0.0193(5) 0.000 0.000 0.000 In3 0.0160(4) 0.0160(4) 0.0264(7) 0.000 0.000 0.000