Complete Titanium Substitution by Boron in a tetragonal Prism: Exploring the Complex Boride Series Ti3-xRu5-yIryB2+x (0 <=x<= 1 and 1 < y <3) by Experiment and Theory
Boniface P. T. Fokwa; Martin Hermus; Inorganic Chemistry 50 (2011) 3332–3341; doi:10.1021/ic102148x

data_4324839
_publ_contact_author_address
;    
Institute of Inorganic Chemistry
RWTH Aachen University     
D-52056 Aachen
Germany
;
_publ_contact_author_email       Boniface.Fokwa@ac.rwth-aachen.de
_publ_contact_author_fax         00492418092642
_publ_contact_author_name        'PD Dr. Boniface P. T. Fokwa '
_publ_contact_author_phone       00492418090061
_publ_section_title
;
 Complete Titanium Substitution by Boron in a tetragonal Prism: Exploring
 the Complex Boride Series Ti3-xRu5-yIryB2+x (0 <=x<= 1 and 1 < y <3) by
 Experiment and Theory
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3332
_journal_page_last               3341
_journal_paper_doi               10.1021/ic102148x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'B2 Ir2.07 Ru2.93 Ti3'
_chemical_formula_weight         859.31
_chemical_name_systematic
;
 ?
;
_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                   9.236(5)
_cell_length_b                   9.236(5)
_cell_length_c                   2.9719(17)
_cell_measurement_temperature    293(2)
_cell_volume                     253.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.1e (K. Brandenburg, 2007)'
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1245
_diffrn_reflns_theta_full        35.96
_diffrn_reflns_theta_max         35.96
_diffrn_reflns_theta_min         4.94
_exptl_absorpt_coefficient_mu    66.880
_exptl_absorpt_correction_T_max  0.348
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'by multipole expansion (Blessing, 1995)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    11.257
_exptl_crystal_description       needle
_exptl_crystal_F_000             729
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.232
_refine_diff_density_min         -3.678
_refine_diff_density_rms         0.999
_refine_ls_extinction_coef       0.0024(9)
_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_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         355
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0638P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                251
_reflns_number_total             355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102148x_si_001_1.cif
_cod_data_source_block           cif1
_cod_original_cell_volume        253.5(3)
_cod_database_code               4324839