Titanium(III) tris(metaphosphate)
Harrison, William T. A.; Gier, Thurman E.; Stucky, Galen D.; Acta Crystallographica Section C 50 (1994) 1643–1646; doi:10.1107/S010827019400613X

data_2010155
_publ_section_title
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 Titanium(III) tris(metaphosphate)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1643
_journal_page_last               1646
_journal_paper_doi               10.1107/S010827019400613X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     Ti(PO~3~)~3~
_chemical_formula_sum            'O27 P9 Ti3'
_chemical_formula_weight         854.43
_chemical_name_common            'Monoclinic titanium metaphosphate'
_chemical_name_systematic
;
Titanium(III) Tris(metaphosphate)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2yc'
_symmetry_space_group_name_H-M   'I 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.874(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.551(2)
_cell_length_b                   19.355(3)
_cell_length_c                   10.730(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      6.5
_cell_volume                     1964.8(6)
_computing_cell_refinement       'UCLA Crystallographic package'
_computing_data_collection
'UCLA Crystallographic package (Strouse, 1982)'
_computing_data_reduction        'UCLA Crystallographic package'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976); STRUPLO (Fischer, 1985)'
_computing_publication_material  'local routines'
_computing_structure_refinement
'CRYSTALS (Watkin, Carruthers, & Betteridge, 1990)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Huber automated diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4531
_diffrn_reflns_reduction_process 'Lehman/Larsen profile fitting method'
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.04
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            'brilliant blue'
_exptl_crystal_density_diffrn    2.889
_exptl_crystal_description       'irregular lump'
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.60
_refine_diff_density_max         -0.43
_refine_diff_density_min         0.71
_refine_ls_abs_structure_details '   ?'
_refine_ls_extinction_coef       189(6)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
' Chebychev polynomial fit using the method of Carruthers & Watkin (1979)'
_refine_ls_wR_factor_obs         0.024
_reflns_number_observed          3487
_reflns_number_total             4531
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            br1083.cif
_cod_data_source_block           TIPO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 39 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1964.6
_cod_original_sg_symbol_H-M      'I c'
_cod_original_formula_sum        'Ti3 P9 O27'
_cod_database_code               2010155