Ti~2~Sn~3~: A Novel Binary Intermetallic Phase, Prepared by Chemical Transport at Intermediate Temperature
Kleinke, Holger; Waldeck, Markus; Gütlich, Philipp; Chemistry of Materials 12 (2000) 2219–2224; doi:10.1021/cm000131z

data_4000005
_publ_contact_author
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Holger Kleinke
Department of Chemistry
University of Waterloo
Waterloo, ON, Canada N2L 3G1
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_publ_contact_author_email       kleinke@uwaterloo.ca
_publ_contact_author_fax         '(1) 519 746-0435'
_publ_contact_author_phone       '(1) 519 888-4567 ext. 3577'
_publ_section_title
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 Ti~2~Sn~3~: A Novel Binary Intermetallic Phase, Prepared by
 Chemical Transport at Intermediate Temperature
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_journal_coden_ASTM              CMATEX
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2219
_journal_page_last               2224
_journal_paper_doi               10.1021/cm000131z
_journal_volume                  12
_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
_audit_creation_method           SHELXL
_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)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_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_diff_density_max         0.612
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.00080(4)
_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_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/[\s^2^(Fo^2^)+(0.0170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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)
_cod_data_source_file            cm000131z.cif
_cod_data_source_block           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_original_sg_symbol_H-M      'C M C A'
_cod_original_formula_sum        Ti2Sn3
_cod_database_code               4000005