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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0184P)²+0.9491P] where P=(Fo²+2Fc²)/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)
_[local]_cod_data_source_file    ic070284p-file001.cif
_[local]_cod_data_source_block   ma01016c_TiSb2
_[local]_cod_cif_authors_sg_H-M  I4/mcm
_cod_database_code               4339242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'-y, -x, -z+1/2'
'y, x, -z+1/2'
'y, -x, z'
'-y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'y, x, z-1/2'
'-y, -x, z-1/2'
'-y, x, -z'
'y, -x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sb1 Sb 0.151560(14) 0.651560(14) 0.0000 0.00555(5) Uani 1 4 d S
Ti2 Ti 0.0000 0.0000 0.2500 0.00424(8) Uani 1 8 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sb1 0.00436(5) 0.00436(5) 0.00791(10) 0.000 0.000 0.00027(2)
Ti2 0.00397(8) 0.00397(8) 0.0048(2) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Sb1 Sb1 Ti2 108.521(6) 17_565 1_565
Sb1 Sb1 Ti2 108.521(6) 17_565 25
Ti2 Sb1 Ti2 107.55(4) 1_565 25
Sb1 Sb1 Ti2 108.521(6) 17_565 17_565
Ti2 Sb1 Ti2 59.78(6) 1_565 17_565
Ti2 Sb1 Ti2 142.958(12) 25 17_565
Sb1 Sb1 Ti2 108.521(6) 17_565 9_554
Ti2 Sb1 Ti2 142.958(12) 1_565 9_554
Ti2 Sb1 Ti2 59.78(6) 25 9_554
Ti2 Sb1 Ti2 107.55(4) 17_565 9_554
Ti2 Ti2 Ti2 180.0 17_556 17
Ti2 Ti2 Sb1 119.89(3) 17_556 11_454
Ti2 Ti2 Sb1 60.11(3) 17 11_454
Ti2 Ti2 Sb1 60.11(3) 17_556 3_565
Ti2 Ti2 Sb1 119.89(3) 17 3_565
Sb1 Ti2 Sb1 142.958(12) 11_454 3_565
Ti2 Ti2 Sb1 119.89(3) 17_556 1_545
Ti2 Ti2 Sb1 60.11(3) 17 1_545
Sb1 Ti2 Sb1 75.62(3) 11_454 1_545
Sb1 Ti2 Sb1 139.537(13) 3_565 1_545
Ti2 Ti2 Sb1 60.11(3) 17_556 25
Ti2 Ti2 Sb1 119.89(3) 17 25
Sb1 Ti2 Sb1 139.537(13) 11_454 25
Sb1 Ti2 Sb1 75.62(3) 3_565 25
Sb1 Ti2 Sb1 72.45(4) 1_545 25
Ti2 Ti2 Sb1 119.89(3) 17_556 27_545
Ti2 Ti2 Sb1 60.11(3) 17 27_545
Sb1 Ti2 Sb1 120.22(6) 11_454 27_545
Sb1 Ti2 Sb1 72.45(4) 3_565 27_545
Sb1 Ti2 Sb1 75.62(3) 1_545 27_545
Sb1 Ti2 Sb1 74.68(4) 25 27_545
Ti2 Ti2 Sb1 60.11(3) 17_556 19_546
Ti2 Ti2 Sb1 119.89(3) 17 19_546
Sb1 Ti2 Sb1 72.45(4) 11_454 19_546
Sb1 Ti2 Sb1 120.22(6) 3_565 19_546
Sb1 Ti2 Sb1 74.68(4) 1_545 19_546
Sb1 Ti2 Sb1 75.62(3) 25 19_546
Sb1 Ti2 Sb1 142.958(12) 27_545 19_546
Ti2 Ti2 Sb1 119.89(3) 17_556 17_565
Ti2 Ti2 Sb1 60.11(3) 17 17_565
Sb1 Ti2 Sb1 75.62(3) 11_454 17_565
Sb1 Ti2 Sb1 74.68(4) 3_565 17_565
Sb1 Ti2 Sb1 120.22(6) 1_545 17_565
Sb1 Ti2 Sb1 142.958(12) 25 17_565
Sb1 Ti2 Sb1 75.62(3) 27_545 17_565
Sb1 Ti2 Sb1 139.537(13) 19_546 17_565
Ti2 Ti2 Sb1 60.11(3) 17_556 9_445
Ti2 Ti2 Sb1 119.89(3) 17 9_445
Sb1 Ti2 Sb1 74.68(4) 11_454 9_445
Sb1 Ti2 Sb1 75.62(3) 3_565 9_445
Sb1 Ti2 Sb1 142.958(12) 1_545 9_445
Sb1 Ti2 Sb1 120.22(6) 25 9_445
Sb1 Ti2 Sb1 139.537(13) 27_545 9_445
Sb1 Ti2 Sb1 75.62(3) 19_546 9_445
Sb1 Ti2 Sb1 72.45(4) 17_565 9_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 Sb1 2.855(2) 17_565
Sb1 Ti2 2.9188(18) 1_565
Sb1 Ti2 2.9188(18) 25
Sb1 Ti2 2.9188(18) 17_565
Sb1 Ti2 2.9188(18) 9_554
Ti2 Ti2 2.909(2) 17_556
Ti2 Ti2 2.909(2) 17
Ti2 Sb1 2.9188(18) 11_454
Ti2 Sb1 2.9188(18) 3_565
Ti2 Sb1 2.9188(18) 1_545
Ti2 Sb1 2.9188(18) 25
Ti2 Sb1 2.9188(18) 27_545
Ti2 Sb1 2.9188(18) 19_546
Ti2 Sb1 2.9188(18) 17_565
Ti2 Sb1 2.9188(18) 9_445
