Ruthenium Intermetallics Grown from La-Ni Flux: Synthesis, Structure, and Physical Properties
Julia V. Zaikina; Young-Jung Jo; Susan E. Latturner; Inorganic Chemistry 49 (2010) 2773–2781; doi:10.1021/ic902151d

data_4315147
_publ_contact_author_address
;
Department of Chemistry
Dittmer Bldg.
Florida State University
Tallahassee, FL 32306-4390
;
_publ_contact_author_email       latturne@chem.fsu.edu
_publ_contact_author_fax         '850 644 8281'
_publ_contact_author_name        'Susan E. Latturner'
_publ_contact_author_phone       '850 644 4074'
_publ_section_title
;
 Ruthenium Intermetallics Grown from La-Ni Flux: Synthesis, Structure, and
 Physical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2773
_journal_page_last               2781
_journal_paper_doi               10.1021/ic902151d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Al3.57 La6 Ni3.67 Ru0.76 Sn'
_chemical_formula_sum            'Al3.57 La6 Ni3.67 Ru0.76 Sn'
_chemical_formula_weight         1340.73
_chemical_name_common            'lanthanum--nickel-ruthenium aluminide'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-09-01
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.6203(12)
_cell_length_b                   9.6203(12)
_cell_length_c                   4.2767(9)
_cell_measurement_temperature    295(2)
_cell_volume                     342.78(9)
_computing_cell_refinement       'Saint (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Saint (Bruker, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and  \w 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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4685
_diffrn_reflns_theta_full        34.01
_diffrn_reflns_theta_max         34.01
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    25.925
_exptl_absorpt_correction_T_max  0.6251
_exptl_absorpt_correction_T_min  0.3053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    6.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             575
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.57(3)
_refine_ls_extinction_coef       0.0050(3)
_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   1.228
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0145
_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^)+(0.0088P)^2^+0.5619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0302
_refine_ls_wR_factor_ref         0.0303
_reflns_number_gt                574
_reflns_number_total             585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902151d_si_002_4.cif
_cod_data_source_block           La6Sn1Ni4Ru0_4A3_6
_cod_database_code               4315147