In Situ X-ray Diffraction Study of Cesium Exchange in Synthetic Umbite
Christopher S. Fewox; Abraham Clearfield; Aaron J. Celestian; Inorganic Chemistry 50 (2011) 3596–3604; doi:10.1021/ic102546w

data_4324884
_publ_section_title
;
 In Situ X-ray Diffraction Study of Cesium Exchange in Synthetic Umbite
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3596
_journal_page_last               3604
_journal_paper_doi               10.1021/ic102546w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'K0.84 O11.16 Si3 Zr'
_chemical_formula_weight         386.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_author_name               'Chris Fewox'
_audit_creation_date             2007-07-27T13:15
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2007-07-27T13:15  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.526(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.28142(33)
_cell_length_b                   10.4201(4)
_cell_length_c                   13.4529(7)
_cell_volume                     1020.67(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.93
_diffrn_radiation_probe          x-ray
_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                     2007-07-27T13:15|G2|Chris_Fewox|bnl
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.021
_pd_meas_2theta_range_max        34.198
_pd_meas_2theta_range_min        0.01
_pd_phase_name                   HKZrTS
_pd_proc_2theta_range_inc        0.021
_pd_proc_2theta_range_max        34.198
_pd_proc_2theta_range_min        0.01
_pd_proc_info_datetime           2007-07-27T13:15:12
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    480.608     2:    36.4732     3:   -137.355     4:   -36.9221    
      5:    54.5395     6:    32.3814     7:   -39.5444     8:   -51.8586    
      9:   -5.34415    10:    22.7032    11:   -1.13959    12:   -15.8932    
     13:   -6.34730    14:    19.4939    15:    29.4308    16:  -0.485393    
     17:   -4.78477    18:   0.401359    19:    11.3998    20:    12.2914    
     21:   -6.71559    22:   -9.19438    23:    1.70114    24:    11.1642    
     25:    7.50178    26:   0.478368    27:   0.974660    28:    6.99446    
     29:    2.73297    30:   -5.78025    31:   -3.30958    32:   -6.52521    
     33:    1.29513    34:  -0.388829    35:   -4.03759    36:   -2.22037    
;
_pd_proc_ls_peak_cutoff          0.01000
_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.
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0280
_pd_proc_ls_prof_wR_expected     0.0372
_pd_proc_ls_prof_wR_factor       0.0377
_refine_ls_goodness_of_fit_all   1.37
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_restraints     37
_refine_ls_R_Fsqd_factor         0.07636
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        2.110
_reflns_d_resolution_low         8.238
_reflns_limit_h_max              3
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             226
_cod_data_source_file            ic102546w_si_001_2.cif
_cod_data_source_block           Wet_Umbite
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (109 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (220
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4324884
_cod_database_fobs_code          4324884
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000