Ladders of a Magnetically Active Element in the Structure of the Novel Complex Boride Ti9Fe2Ru18B8: Synthesis, Structure, Bonding, and Magnetism
Boniface P. T. Fokwa; German D. Samolyuk; Gordon J. Miller; Richard Dronskowski; Inorganic Chemistry 47 (2008) 2113–2120; doi:10.1021/ic7020963

data_4304562
_publ_section_title
;
Ladders of a Magnetically Active Element in the Structure of the Novel
Complex Boride Ti9Fe2Ru18B8: Synthesis, Structure, Bonding, and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2113
_journal_page_last               2120
_journal_paper_doi               10.1021/ic7020963
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'B8 Fe2 Ru18 Ti9'
_chemical_formula_weight         2448.54
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_atom_sites_solution_hydrogens   refall
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.525(3)
_cell_length_b                   17.525(3)
_cell_length_c                   2.9678(5)
_cell_measurement_temperature    293(2)
_cell_volume                     911.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 2.1c (K. Brandenburg, 1999)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'integretion method'
_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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            18824
_diffrn_reflns_theta_full        36.19
_diffrn_reflns_theta_max         36.19
_diffrn_reflns_theta_min         4.65
_exptl_absorpt_coefficient_mu    19.594
_exptl_absorpt_correction_T_max  0.508
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS(Bruker, 2001)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.957
_refine_diff_density_min         -3.298
_refine_diff_density_rms         0.532
_refine_ls_extinction_coef       0.00046(6)
_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   1.270
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0282P)^2^+24.3354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                1128
_reflns_number_total             1273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7020963-file011.cif
_cod_data_source_block           X
_cod_original_cell_volume        911.4(3)
_cod_database_code               4304562