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_4324885
_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            'Cs1.37 K0.45 O9.98 Si3 Zr'
_chemical_formula_weight         535.18
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_author_name               'Chris Fewox'
_audit_creation_date             2007-07-25T08:57
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2007-07-25T08:57  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            4
_cell_length_a                   10.6668(8)
_cell_length_b                   13.5821(11)
_cell_length_c                   7.3946(6)
_cell_volume                     1071.31(15)
_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                     2007-07-25T08:57|G3|Chris_Fewox|bnl
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        31.99
_pd_meas_2theta_range_min        0.01
_pd_phase_name                   HCsZrTS
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        31.99
_pd_proc_2theta_range_min        0.01
_pd_proc_info_datetime           2007-07-25T08:57:56
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    828.879     2:   -294.380     3:   -90.9886     4:    16.4811    
      5:    20.7225     6:    6.59259     7:   -27.6240     8:   -19.9816    
      9:    6.81626    10:   -1.58052    11:   -10.1479    12:   -7.16757    
     13:   0.105962    14:    8.62151    15:    3.77936    16:   -4.91964    
     17:   -4.06335    18:    4.59015    19:    4.50065    20:   -1.41831    
     21:   -5.95283    22:   -1.21673    23:    7.65037    24:    6.16445    
     25:    3.04725    26:   -1.12686    27:   -1.90076    28:    2.35737    
     29:   -2.39381    30:   -2.40044    31:   0.144228    32:   0.984286    
     33:   -1.68113    34:   0.306631    35:  -0.216961    36:    4.25553    
;
_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        0.0144
_pd_proc_ls_prof_wR_expected     0.0322
_pd_proc_ls_prof_wR_factor       0.0204
_refine_ls_goodness_of_fit_all   1.30
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_restraints     54
_refine_ls_R_Fsqd_factor         0.07031
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        2.121
_reflns_d_resolution_low         8.389
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              0
_reflns_number_total             170
_cod_data_source_file            ic102546w_si_001_3.cif
_cod_data_source_block           Cs_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 (260 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 (1031
time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4324885
_cod_database_fobs_code          4324885
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000