Al~6~Ti~2~O~13~, a new phase in the Al~2~O~3~‒TiO~2~ system
Stefan T. Norberg; Stefan Hoffmann; Masahiro Yoshimura; Nobuo Ishizawa; Acta Crystallographica Section C 61 (2005) i35–i38; doi:10.1107/S0108270105002532

data_2014754
_publ_section_title
;
 Al~6~Ti~2~O~13~, a new phase in the Al~2~O~3~--TiO~2~ system
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i35
_journal_page_last               i38
_journal_paper_doi               10.1107/S0108270105002532
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Al6 Ti2 O13'
_chemical_formula_moiety         'Al6 O13 Ti2'
_chemical_formula_structural     'Al6 O13 Ti2'
_chemical_formula_sum            'Al6 O13 Ti2'
_chemical_formula_weight         465.68
_chemical_name_systematic
;
hexaaluminium dititanium tridecaoxide
;
_space_group_IT_number           38
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C -2 -2'
_symmetry_space_group_name_H-M   'C m 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.6509(19)
_cell_length_b                   9.368(5)
_cell_length_c                   12.554(6)
_cell_measurement_reflns_used    23733
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.91
_cell_measurement_theta_min      3.24
_cell_volume                     429.4(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 2003)'
_computing_data_reduction
;
RAPID AUTO, and DIFDAT, SORTRF and ADDREF in Xtal3.7 (Hall <i>et al.</i>,
2000)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2001), and FOURR, SLANT and CONTRS in Xtal3.7 (Hall
<i>et al.</i>, 2000)
;
_computing_publication_material
'BONDLA, ATABLE, and CIFIO in Xtal3.7 (Hall <i>et al.</i>, 2000)'
_computing_structure_refinement
'CRYLSQ in Xtal3.7 (Hall <i>et al.</i>, 2000)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Query'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4576
_diffrn_reflns_theta_full        45.27
_diffrn_reflns_theta_max         45.27
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.57
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(RAPID AUTO; Rigaku, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'crystal fragment'
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.83
_refine_diff_density_min         -2.26
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs'
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_coef       '4(3) \\times 10^2^'
_refine_ls_extinction_expression
'Zachariasen, 1967; Larson (1970), Eq. 22, p. 292'
_refine_ls_extinction_method
;
isotropic Gaussian [Zachariasen (1967); Larson (1970, Eq. 22, p.
292)]
;
_refine_ls_goodness_of_fit_all   1.394
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.074
_refine_ls_shift/su_max          0.00047
_refine_ls_shift/su_mean         0.000044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.01(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.131
_refine_ls_wR_factor_gt          0.123
_refine_ls_wR_factor_ref         0.123
_reflns_number_gt                1770
_reflns_number_total             1955
_reflns_threshold_expression     F>2\s(F)
_cod_data_source_file            sq1191.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     c_-2_-2
_cod_original_sg_symbol_H-M      C_m_2_m
_cod_database_code               2014754
_cod_database_fobs_code          2014754