#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000292.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000292
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034328d
_journal_year                    2003
_chemical_formula_sum            'Sb7.73 Ti10.84'
_chemical_formula_weight         1460
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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            4
_cell_length_a                   14.6228(9)
_cell_length_b                   5.5972(4)
_cell_length_c                   17.6440(10)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1444.1(2)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       ?
_diffrn_measurement_method       ?
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1698
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2037
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    19.759
_exptl_absorpt_correction_T_max  0.37
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2531
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_ls_extinction_coef       0.000007(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.497
_refine_ls_goodness_of_fit_obs   0.655
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.497
_refine_ls_restrained_S_obs      0.655
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_obs          0.0267
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0413
_refine_ls_wR_factor_obs         0.0361
_reflns_number_observed          954
_reflns_number_total             2037
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^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^)+(0.0000P)^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      Pnma
_cod_original_formula_sum        Ti10.84Sb7.73
_cod_database_code               4000292
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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 0.0060(5) 0.0085(5) 0.0070(5) 0.000 0.0001(4) 0.000
Sb2 0.0076(5) 0.0073(4) 0.0046(4) 0.000 -0.0002(4) 0.000
Sb3 0.0078(6) 0.0091(5) 0.0043(4) 0.000 -0.0004(4) 0.000
Sb4 0.0170(6) 0.0093(5) 0.0076(4) 0.000 0.0054(4) 0.000
Sb5 0.0071(5) 0.0084(5) 0.0203(5) 0.000 -0.0009(4) 0.000
Sb6 0.0101(6) 0.0451(8) 0.0102(4) 0.000 -0.0015(4) 0.000
Sb7 0.0091(4) 0.0172(4) 0.0084(3) 0.0021(3) -0.0007(3) -0.0024(4)
TB7 0.0091(4) 0.0172(4) 0.0084(3) 0.0021(3) -0.0007(3) -0.0024(4)
Ti1 0.0081(14) 0.0146(13) 0.0065(11) 0.000 -0.0003(11) 0.000
Ti2 0.0098(15) 0.0117(14) 0.0051(12) 0.000 0.0012(11) 0.000
Ti3 0.0103(14) 0.0080(12) 0.0044(11) 0.000 0.0012(11) 0.000
Ti4 0.007(2) 0.0081(12) 0.0089(12) 0.000 -0.0005(11) 0.000
Ti5 0.0088(14) 0.0127(13) 0.0067(13) 0.000 0.0002(10) 0.000
Ti6 0.005(2) 0.033(3) 0.015(2) 0.000 -0.001(2) 0.000
Ti7 0.017(2) 0.037(3) 0.005(2) 0.000 0.0033(14) 0.000
Ti8 0.0075(9) 0.0061(8) 0.0071(7) -0.0010(7) 0.0000(6) 0.0017(9)
Ti9 0.0042(10) 0.0099(9) 0.0092(7) -0.0023(8) 0.0011(6) -0.0013(9)
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
Sb1 Sb 0.29577(7) 0.2500 0.30250(5) 0.0071(2) Uani 1 d S .
Sb2 Sb 0.43936(8) 0.2500 0.51761(5) 0.0065(2) Uani 1 d S .
Sb3 Sb 0.08212(7) 0.2500 0.19467(5) 0.0071(2) Uani 1 d S .
Sb4 Sb 0.23033(8) 0.2500 0.90905(5) 0.0113(2) Uani 1 d S .
Sb5 Sb 0.01601(8) 0.2500 0.73966(6) 0.0120(2) Uani 1 d S .
Sb6 Sb 0.04852(8) 0.2500 0.43805(6) 0.0218(3) Uani 1 d S .
Sb7 Sb 0.28753(5) 0.0036(2) 0.10813(4) 0.0116(2) Uani 0.867(5) d P .
TB7 Ti 0.28753(5) 0.0036(2) 0.10813(4) 0.0116(2) Uani 0.133(5) d P .
Ti1 Ti 0.4332(2) 0.2500 0.19206(14) 0.0097(5) Uani 1 d S .
Ti2 Ti 0.1257(2) 0.2500 0.04007(14) 0.0089(6) Uani 1 d S .
Ti3 Ti 0.2013(2) 0.2500 0.74941(15) 0.0076(5) Uani 1 d S .
Ti4 Ti 0.3663(2) 0.2500 0.66272(14) 0.0080(6) Uani 1 d S .
Ti5 Ti 0.2475(2) 0.2500 0.46618(14) 0.0094(6) Uani 1 d S .
Ti6 Ti 0.3822(3) 0.2500 0.9922(2) 0.0176(14) Uani 0.753(13) d SP .
Ti7 Ti 0.0432(3) 0.2500 0.5911(2) 0.0195(14) Uani 0.819(13) d SP .
Ti8 Ti 0.06186(13) 0.0042(3) 0.87923(8) 0.0069(3) Uani 1 d . .
Ti9 Ti 0.36578(12) 0.0082(3) 0.82343(9) 0.0078(4) Uani 1 d . .
