Synthesis, Structure, and Properties of Ln2Ru3Al15 (Ln = Ce, Gd): Comparison with LnRu2Al10 and CeRu4(Al,Si)15.58
Gregory Morrison; Neel Haldolaarachchige; Chih-Wei Chen; David P. Young; Emilia Morosan; Julia Y. Chan; Inorganic Chemistry 52 (2013) 3198–3206; doi:10.1021/ic302693n

data_4334211
_publ_section_title
;
 Synthesis, Structure, and Properties of Ln2Ru3Al15 (Ln = Ce, Gd):
 Comparison with LnRu2Al10 and CeRu4(Al,Si)15.58
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3198
_journal_page_last               3206
_journal_paper_doi               10.1021/ic302693n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         Gd2Ru3.08Al15
_chemical_formula_sum            'Al15 Gd2 Ru3.08'
_chemical_formula_weight         1030.50
_chemical_name_common            Gd2Ru3.08Al15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_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                120.00
_cell_formula_units_Z            4
_cell_length_a                   13.0320(10)
_cell_length_b                   13.0320(10)
_cell_length_c                   9.0590(10)
_cell_measurement_reflns_used    2833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      1.80
_cell_volume                     1332.4(2)
_computing_cell_refinement
'Denzo and Scalepack(Otowinowski & Minor1997)'
_computing_data_collection       'COLLECT (Nonius 1999)'
_computing_data_reduction
'Denzo and Scalepack(Otowinowski & Minor1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'direct_methods (SIR, Altomare, et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4760
_diffrn_reflns_theta_full        30.98
_diffrn_reflns_theta_max         30.98
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.184
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otowinowski & Minor1997)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.137
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             1834
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.803
_refine_diff_density_min         -2.134
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.00091(8)
_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   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         799
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0247P)^2^+6.3561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                703
_reflns_number_total             799
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic302693n_si_001_2.cif
_cod_data_source_block           gd2ru3al15
_cod_database_code               4334211