Synthesis and Theoretical Investigations of the Solid Solution CeRu1-xNixAl (x = 0.1-0.95) Showing Cerium Valence Fluctuations.
Niehaus, Oliver; Rodewald, Ute Ch; Abdala, Paula M.; Touzani, Rachid St; Fokwa, Boniface P. T.; Janka, Oliver; Inorganic chemistry 53 (2014) 2471–2480; doi:10.1021/ic402414f

data_4337830
_publ_section_title
;
 Synthesis and Theoretical Investigations of the Solid Solution
 CeRu1-xNixAl (x = 0.1-0.95) Showing Cerium Valence Fluctuations.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2471
_journal_page_last               2480
_journal_paper_doi               10.1021/ic402414f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Al Ce Ni0.56 Ru0.44'
_chemical_formula_weight         244.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.0288(2)
_cell_length_b                   4.17570(10)
_cell_length_c                   15.7004(4)
_cell_measurement_temperature    293(2)
_cell_volume                     460.81(2)
_computing_cell_refinement       'IPDS package'
_computing_data_collection       'IPDS package'
_computing_data_reduction        'IPDS package'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       'oscillation mode'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19720
_diffrn_reflns_theta_full        31.88
_diffrn_reflns_theta_max         31.88
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    26.9
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.05
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             849
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.938
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       0.00160(14)
_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   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0068P)^2^+7.0940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0394
_reflns_number_gt                857
_reflns_number_total             886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402414f_si_002.cif
_cod_data_source_block           CeRu0.5Ni0.5Al
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4337830