In-situhigh-pressure powder X-ray diffraction study of α-zirconium phosphate
Readman, Jennifer E.; Lennie, Alistair; Hriljac, Joseph A.; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 70 (2014) 510–516; doi:10.1107/S2052520614011317

data_2021434
_publ_contact_author_address     ' ?'
_publ_section_title
;
 In-situhigh-pressure powder X-ray diffraction study of \a-zirconium
 phosphate
;
_publ_section_title_footnote     ' ?'
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           ZB5035
_journal_coeditor_notes          ' ?'
_journal_date_accepted           2014-05-16
_journal_date_from_coeditor      2014-05-16
_journal_date_printers_first     2014-05-19
_journal_date_proofs_out         2014-05-19
_journal_date_recd_electronic    2013-09-17
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              510
_journal_page_last               516
_journal_paper_category          FA
_journal_paper_doi               10.1107/S2052520614011317
_journal_techeditor_code         B141131
_journal_techeditor_notes        ' ?'
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'O9 P2 Zr'
_chemical_formula_weight         297.16
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_author_name               'Jennifer Readman'
_audit_creation_date             2013-09-17T00:14
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-09-17T00:14  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.296(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.3593(4)
_cell_length_b                   4.91233(22)
_cell_length_c                   13.8705(15)
_cell_volume                     558.54(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_pressure         10040
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.44397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2013-09-17T00:14|ZRP_10|Jennifer_Readman|9.5HPT
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.008
_pd_meas_2theta_range_max        24.996
_pd_meas_2theta_range_min        0.004
_pd_meas_number_of_points        3125
_pd_phase_name                   'alpha zirconium phosphate'
_pd_proc_2theta_range_inc        0.008
_pd_proc_2theta_range_max        24.996
_pd_proc_2theta_range_min        0.004
_pd_proc_info_datetime           2013-09-17T00:14:36
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with  1 terms.
 Linear interpolation
      1:  -0.308080    
;
_pd_proc_ls_peak_cutoff          0.00195
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     1.365 Frac     1.000  h= 0.000  k= 0.000  l= 1.000
 AXIS  2 Ratio=     1.000 Frac     0.000  h= 0.000  k= 1.000  l= 1.000
 AXIS  3 Ratio=     1.000 Frac     0.000  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.39602, Max=   1.58906
;
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =    0.000 #2(GV)   =  242.518 #3(GW)   =    0.378
 #4(GP)   =    0.000 #5(LX)   =    1.991 #6(LY)   =    0.000
 #7(S/L)  =   0.0104 #8(H/L)  =   0.0005
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     1.90 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0019 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0082
_pd_proc_ls_prof_wR_expected     0.0688
_pd_proc_ls_prof_wR_factor       0.0117
_pd_proc_number_of_points        3125
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.17
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.14837
_refine_ls_shift/su_max          6.71
_refine_ls_shift/su_mean         1.86
_reflns_d_resolution_high        1.072
_reflns_d_resolution_low         7.721
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              -13
_reflns_number_total             472
_cod_data_source_file            zb5035sup1.cif
_cod_data_source_block           ZRP_10_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.5 from 2014-11-21 (33 times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.5 from 2014-11-21 (36 times).

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_cell_volume        558.54(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2021434
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
_cod_database_fobs_code 2021434