A new lanthanum titanium oxysulfide, La~16~Ti~5~S~17+<i>x~</i>O~17~, with <i>x</i>=0.75(9)
Meignen, Vincent; Lafond, Alain; Cario, Laurent; Deudon, Catherine; Meerschaut, Alain; Acta Crystallographica Section C 59 (2003) i63–i64; doi:10.1107/S0108270103010552

data_2013389
_publ_section_title
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 A new lanthanum titanium oxysulfide, La~16~Ti~5~S~17+<i>x~</i>O~17~,
 with <i>x</i>=0.75(9)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i63
_journal_page_last               i64
_journal_paper_doi               10.1107/S0108270103010552
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'La16 Ti5 S17.75 O17'
_chemical_formula_moiety         'La16 O17 S17.75 Ti5'
_chemical_formula_structural     'La16 Ti5 S17.75 O17'
_chemical_formula_sum            'La16 O17 S17.75 Ti5'
_chemical_formula_weight         3303.0
_chemical_name_common            'Lanthanum titanium oxysulfide'
_chemical_name_systematic
;
hexadecalanthanum pentatitanium heptadecasulfide heptadecaoxide
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.633(3)
_cell_length_b                   22.633(3)
_cell_length_c                   4.0252(8)
_cell_measurement_reflns_used    21662
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.91
_cell_measurement_theta_min      3.58
_cell_volume                     2061.9(6)
_computing_publication_material  '(Jana 2000; Petricek & Dusek, 2000)'
_computing_structure_refinement  '(Jana 2000; Petricek & Dusek, 2000)'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD, \f and \w frames'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4503
_diffrn_reflns_theta_full        32.21
_diffrn_reflns_theta_max         32.21
_diffrn_reflns_theta_min         3.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.973
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_type   'Gaussian (Petricek & Dusek, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.28
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.64
_refine_diff_density_min         -1.55
_refine_ls_extinction_coef       0.017(4)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2028
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.0040
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      \s
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0323
_reflns_number_gt                1799
_reflns_number_total             2028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1010.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 
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_cod_database_code               2013389