Pseudocubic Crystal Structure and Phase Transition in Doped Ye’elimite
Cuesta, Ana; De la Torre, Ángeles G.; Losilla, Enrique R.; Santacruz, Isabel; Aranda, Miguel A. G.; Crystal Growth & Design 14 (2014) 5158–; doi:10.1021/cg501290q

data_4511960
_publ_section_title
;
 Pseudocubic Crystal Structure and Phase Transition in Doped
 Ye&#x2019;elimite
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5158
_journal_paper_doi               10.1021/cg501290q
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'Al6 Ca4 O16 S'
_chemical_formula_weight         610.26
_chemical_name_systematic        ' ?'
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_audit_creation_date             2014-06-09T12:11
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-06-09T12:11  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.19703(6)
_cell_length_b                   9.19703
_cell_length_c                   9.19703
_cell_measurement_temperature    299
_cell_volume                     777.934(5)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      299
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.6202
_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                     2014-06-09T12:11|C4A3S_DOP_PAPER||SK_dop
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        62.985
_pd_meas_2theta_range_min        0.005
_pd_meas_number_of_points        12597
_pd_phase_name                   'cubic refined vf'
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        63.00573
_pd_proc_2theta_range_min        0.02573
_pd_proc_info_datetime           2014-06-09T12:11:59
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 28 terms.
 Shifted Chebyshev function of 1st kind
      1:    1508.96     2:   -80.3916     3:   -331.582     4:    83.8127    
      5:    102.264     6:   -60.6250     7:    110.822     8:   -86.5889    
      9:    104.867    10:   -60.0036    11:   -24.4928    12:    81.0664    
     13:   -62.1021    14:    51.8516    15:    34.9623    16:   -67.4358    
     17:    42.1988    18:   -4.14719    19:    40.6957    20:   -11.4139    
     21:   -21.1455    22:    43.5232    23:    15.7018    24:   -20.6001    
     25:    24.4921    26:   -24.3776    27:    7.01509    28:    49.8089    
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  14 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.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0020 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0779
_pd_proc_ls_prof_wR_expected     0.0195
_pd_proc_ls_prof_wR_factor       0.1098
_pd_proc_number_of_points        12597
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   5.64
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.08441
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.813
_reflns_d_resolution_low         6.503
_reflns_limit_h_max              11
_reflns_limit_h_min              1
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             98
_cod_data_source_file            cg501290q_si_002.cif
_cod_data_source_block           C4A3S_DOP_PAPER_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (52
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (178
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511960.cif.
;
_cod_original_cell_volume        777.935(14)
_cod_original_formula_sum        'Al6 Ca4 O16.00 S'
_cod_database_code               4511960
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000