Planar Nets of Ti Atoms Comprising Squares and Rhombs in the New Binary Antimonide Ti2Sb
Shahab Derakhshan; Abdeljalil Assoud; Katja M. Kleinke; Enkhtsetseg Dashjav; Xiangyun Qiu; Simon J. L. Billinge; Holger Kleinke; Journal of the American Chemical Society 126 (2004) 8295–8302; doi:10.1021/ja048262e

data_4112724
_publ_section_title
;
 Planar Nets of Ti Atoms Comprising Squares and Rhombs in the New Binary
 Antimonide Ti2Sb
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8295
_journal_page_last               8302
_journal_paper_doi               10.1021/ja048262e
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'Sb Ti2'
_chemical_formula_weight         217.55
_chemical_name_common            'titanium antimonide'
_chemical_name_systematic
; 
Titanium antimonide
;
_space_group_IT_number           139
_symmetry_cell_setting           1
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m 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
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   3.9546(8)
_cell_length_b                   3.9546(8)
_cell_length_c                   14.611(3)
_cell_measurement_temperature    150(2)
_cell_volume                     228.50(8)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD Bruker'
_diffrn_measurement_method       SMART
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            616
_diffrn_reflns_theta_full        34.78
_diffrn_reflns_theta_max         34.78
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    18.101
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.324
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          35
_exptl_crystal_size_mid          27
_exptl_crystal_size_min          16
_refine_diff_density_max         1.557
_refine_diff_density_min         -2.593
_refine_diff_density_rms         0.479
_refine_ls_extinction_coef       0.0007(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   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                158
_reflns_number_total             176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja048262esi20040326_102436.cif
_cod_data_source_block           Ti2Sb
_cod_original_cell_volume        228.49(8)
_cod_database_code               4112724