Characterization of Layered γ-Titanium Phosphate (C2H5NH3)[Ti(H1.5PO4)(PO4)]2·H2O Intercalate: A Combined NMR, Synchrotron XRD, and DFT Calculations Study
Mafra, Luís; Rocha, João; Fernandez, Christian; Castro, Germán R.; García-Granda, Santiago; Espina, Aranzazu; Khainakov, Sergei A.; García, José R.; Chemistry of Materials 20 (2008) 3944–; doi:10.1021/cm800165p

data_4003426
_publ_section_title
;
 Characterization of Layered \g-Titanium Phosphate
 (C2H5NH3)[Ti(H1.5PO4)(PO4)]2&#x00B7;H2O Intercalate: A Combined NMR,
 Synchrotron XRD, and DFT Calculations Study
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3944
_journal_paper_doi               10.1021/cm800165p
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'O17 P4 Ti2, C2 N'
_chemical_formula_sum            'C2 N O17 P4 Ti2'
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_space_group_name_Hall           'P 1'
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_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2007-10-15T22:57
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                100.931(2)
_cell_angle_beta                 97.211(2)
_cell_angle_gamma                90.683(3)
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_cell_measurement_temperature    298(2)
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_cell_volume                     378.62(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.82648(6)
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_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             259.0
_refine_ls_goodness_of_fit_all   0.50
_refine_ls_matrix_type           full
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_refine_ls_R_Fsqd_factor         0.08421
_refine_ls_shift/su_max          0.13
_refine_ls_shift/su_mean         0.04
_reflns_number_total             1408
_cod_data_source_file            cm800165p-file001.cif
_cod_data_source_block           L28E_publ
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
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data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (62 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4003426