Synthesis and anisotropic properties of single crystalline Ln2Ru3Al15+ (Ln=Gd, Tb)
Morrison, Gregory; Prestigiacomo, Joseph; Haldolaarachchige, Neel; Rai, Binod K.; Young, David P.; Stadler, Shane; Morosan, Emilia; Chan, Julia Y.; Journal of Solid State Chemistry 236 (2016) 186–194; doi:10.1016/j.jssc.2015.08.009

data_1561574
_publ_section_title
;
 Synthesis and anisotropic properties of single crystalline Ln2Ru3Al15+
 (Ln=Gd, Tb)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              186
_journal_page_last               194
_journal_paper_doi               10.1016/j.jssc.2015.08.009
_journal_volume                  236
_journal_year                    2016
_chemical_formula_moiety         'Gd2 Ru3 Al15.09'
_chemical_formula_sum            'Al15.09 Gd2 Ru3'
_chemical_formula_weight         1024.70
_chemical_name_common            'Gd2 Ru3 Al15.09'
_space_group_IT_number           193
_space_group_name_Hall           '-P 6c 2'
_space_group_name_H-M_alt        'P 63/m c m'
_symmetry_cell_setting           hexagonal
_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                   13.0114(10)
_cell_length_b                   13.0114(10)
_cell_length_c                   9.0552(10)
_cell_measurement_reflns_used    2818
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      1.00
_cell_volume                     1327.6(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0185
_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       -13
_diffrn_reflns_number            5269
_diffrn_reflns_theta_full        30.98
_diffrn_reflns_theta_max         30.98
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.153
_exptl_absorpt_correction_T_max  0.371
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otowinowski & Minor1997)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.263
_refine_ls_extinction_coef       0.00482(16)
_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   1.128
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         797
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0233P)^2^+4.9683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                718
_reflns_number_total             797
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            JSSC-2016-236-186.cif
_cod_data_source_block           1
_cod_database_code               1561574