A TiP~2~O~7~ superstructure
Norberg, Stefan T.; Svennson, Göran; Albertsson, Jörgen; Acta Crystallographica Section C 57 (2001) 225–227; doi:10.1107/S0108270100018709

data_2011792
_publ_section_title
;
 A TiP~2~O~7~ superstructure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              225
_journal_page_last               227
_journal_paper_doi               10.1107/S0108270100018709
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'Ti P2 O7'
_chemical_formula_sum            'O7 P2 Ti'
_chemical_formula_weight         221.82
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            108
_cell_length_a                   23.5340(5)
_cell_length_b                   23.5340(5)
_cell_length_c                   23.5340(5)
_cell_measurement_reflns_used    7382
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      43.45
_cell_measurement_theta_min      3.60
_cell_volume                     13034.3(5)
_computing_cell_refinement       'SAINT+ (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction
;SAINT+ (Bruker, 1999), Xtal3.7 (Hall et al., 2000) DIFDAT ADDREF ABSORB
 SORTRF
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'Xtal3.7 (Hall et al., 2000) BONDLA ATABLE CIFIO'
_computing_structure_refinement
'SHELXS97 (Sheldrick, 1997), Xtal3.7 (Hall et al., 2000) CRYLSQ'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_max .931
_diffrn_measurement_device_type  'Bruker SMART area 1000 CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  'Si(111) assymetric crystal'
_diffrn_radiation_source         'MAX II beamline 711'
_diffrn_radiation_type           'synchrotron x-ray vertical wiggler'
_diffrn_radiation_wavelength     .8522(5)
_diffrn_reflns_av_R_equivalents  .099
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            82262
_diffrn_reflns_theta_max         43.51
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%
'adjusted for decay by flux statistics for each frame'
_diffrn_standards_interval_count frame
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.74
_exptl_absorpt_correction_T_max  .9283
_exptl_absorpt_correction_T_min  .6187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.052
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             11664
_exptl_crystal_size_max          .060
_exptl_crystal_size_mid          .020
_exptl_crystal_size_min          .020
_refine_diff_density_max         1.14
_refine_diff_density_min         -1.294
_refine_ls_extinction_coef       230E1(4)
_refine_ls_extinction_method     'Gaussian (Zachariasen, 1967)'
_refine_ls_goodness_of_fit_all   2.779
_refine_ls_goodness_of_fit_ref   2.872
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     408
_refine_ls_number_reflns         8563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .059
_refine_ls_wR_factor_ref         .059
_reflns_number_gt                8363
_reflns_number_total             8970
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            br1307.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_formula_sum        'O7 P2 Ti1'
_cod_database_code               2011792