data_4000005
_journal_name_full               'Chemistry of Materials'
_journal_year                    2000
_chemical_formula_sum            'Sn3 Ti2'
_chemical_formula_weight         451.87
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.9556(4)
_cell_length_b                   19.964(2)
_cell_length_c                   7.0281(5)
_cell_measurement_temperature    293(2)
_cell_volume                     835.6(1)
_diffrn_ambient_temperature      293(2)
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5957
_diffrn_reflns_theta_max         30.25
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    21.110
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    7.184
_exptl_crystal_F_000             1552
_refine_ls_extinction_coef       0.00080(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.785
_refine_ls_goodness_of_fit_obs   0.852
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_restrained_S_obs      0.852
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_obs          0.0116
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0170P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0256
_refine_ls_wR_factor_obs         0.0248
_reflns_number_observed          515
_reflns_number_total             636
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  'C M C A'
_[local]_cod_chemical_formula_sum_orig Ti2Sn3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4000005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
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
Sn1 0.0120(2) 0.00453(12) 0.00750(13) 0.00194(9) 0.000 0.000
Sn2 0.0098(2) 0.00770(12) 0.00414(12) -0.00147(9) 0.000 0.000
Sn3 0.0078(2) 0.00603(11) 0.00674(11) 0.000 0.00206(12) 0.000
Ti1 0.0089(5) 0.0043(3) 0.0040(3) 0.0007(2) 0.000 0.000
Ti2 0.0081(4) 0.0042(3) 0.0042(3) 0.000 -0.0008(3) 0.000
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Sn1 Sn 0.0000 0.276100(13) 0.07434(4) 0.00802(8) Uani 1 d S .
Sn2 Sn 0.0000 0.121389(13) -0.07325(4) 0.00721(8) Uani 1 d S .
Sn3 Sn 0.2500 0.020653(12) 0.2500 0.00687(8) Uani 1 d S .
Ti1 Ti 0.0000 0.41946(3) 0.04820(9) 0.0057(2) Uani 1 d S .
Ti2 Ti 0.2500 0.16427(3) 0.2500 0.00550(14) Uani 1 d S .
