Chemical bonding in TiSb(2) and VSb(2): a quantum chemical and experimental study.
Armbrüster, Marc; Schnelle, Walter; Schwarz, Ulrich; Grin, Yuri; Inorganic chemistry 46 (2007) 6319–6328; doi:10.1021/ic070284p

data_4339242
_publ_section_title
;
 Chemical bonding in TiSb(2) and VSb(2): a quantum chemical and
 experimental study.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6319
_journal_page_last               6328
_journal_paper_doi               10.1021/ic070284p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Sb2 Ti'
_chemical_formula_weight         291.40
_chemical_name_systematic
;
 Titaniumdistannide
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            16
_cell_length_a                   6.660(5)
_cell_length_b                   6.660(5)
_cell_length_c                   5.818(5)
_cell_measurement_temperature    293(2)
_cell_volume                     258.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.840
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3526
_diffrn_reflns_theta_full        71.75
_diffrn_reflns_theta_max         71.75
_diffrn_reflns_theta_min         4.33
_exptl_absorpt_coefficient_mu    23.405
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark, metallic lustre'
_exptl_crystal_density_diffrn    7.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.188
_refine_diff_density_min         -3.510
_refine_diff_density_rms         0.551
_refine_ls_extinction_coef       0.155(5)
_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   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0184P)^2^+0.9491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                588
_reflns_number_total             606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070284p-file001.cif
_cod_data_source_block           ma01016c_TiSb2
_cod_original_sg_symbol_H-M      I4/mcm
_cod_database_code               4339242