Ideal and Real Structure of Ti~5~O~4~(PO~4~)~4~: X-ray and HRTEM Investigations
Glaum, Robert; Reinauer, Felix; Acta Crystallographica Section B 54 (1998) 722–731; doi:10.1107/S0108768198003590

data_2002999
_publ_section_title
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 Ideal and Real Structure of Ti~5~O~4~(PO~4~)~4~: X-ray and HRTEM
 Investigations
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              722
_journal_page_last               731
_journal_paper_doi               10.1107/S0108768198003590
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'O20 P4 Ti5'
_chemical_formula_structural     'Ti5 O4 (PO4)4'
_chemical_formula_sum            'O20 P4 Ti5'
_chemical_formula_weight         683.38
_chemical_name_common            'titanium(IV) oxide phosphate'
_chemical_name_systematic
;
Pentatitanium(IV)-tetroxide-tetrakis(phosphate)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8417(12)
_cell_length_b                   14.4195(13)
_cell_length_c                   7.4622(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.48
_cell_measurement_theta_min      6.98
_cell_volume                     1381.8(2)
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 1995)'
_computing_publication_material
;
Text: WinWord 6.0; Graphics: CorelDraw 5.0
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_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Imaging Plate Diffraction System, Fa. Stoe & Cie
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10334
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.355
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_type   numeric
_exptl_absorpt_process_details   'HABITUS (Herrendorf, 1993)'
_exptl_crystal_colour            'transparent, pale amber colour'
_exptl_crystal_density_diffrn    3.285
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.743
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.62(9)
_refine_ls_extinction_coef       0.0005(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.112
_refine_ls_goodness_of_fit_obs   1.213
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3276
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.112
_refine_ls_restrained_S_obs      1.213
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_obs          0.0418
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1430
_refine_ls_wR_factor_obs         0.1364
_reflns_number_observed          2556
_reflns_number_total             3276
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz0005.cif
_cod_data_source_block           ti5p4O20
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0753P)^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^)+(0.0753P)^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 
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_cod_database_code               2002999