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_4324883
_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            'H0.22 K0.78 O11 Si3 Zr'
_chemical_formula_weight         382.37
_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             2007-07-18T09:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2007-07-18T09:43  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.602(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.2435(7)
_cell_length_b                   10.3636(10)
_cell_length_c                   13.3807(16)
_cell_volume                     1004.42(18)
_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                     2007-07-18T09:43|G1|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                   HKZrTS
_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           2007-07-18T09:43:08
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    205.603     2:   -19.6356     3:   -67.8196     4:   -16.3058    
      5:    15.8269     6:    7.30721     7:   -25.0942     8:   -32.3862    
      9:   -6.63046    10:    11.1759    11:  -0.814472    12:   -12.5036    
     13:   -6.31722    14:    7.34367    15:    8.62726    16:   -7.61328    
     17:   -10.7696    18:   -3.69035    19:    6.90706    20:    2.66076    
     21:   -11.7000    22:   -7.89081    23:    1.78549    24:    7.37394    
     25:    2.03181    26:   -4.97764    27:   -2.92691    28:    3.52795    
     29:    1.59103    30:  -1.801610E-0231:    1.33640    32:   -1.07595    
     33:    2.46919    34:    1.48183    35:   -3.78282    36:    1.47687    
;
_pd_proc_ls_peak_cutoff          0.00700
_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 0.0070 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0381
_pd_proc_ls_prof_wR_expected     0.0539
_pd_proc_ls_prof_wR_factor       0.0504
_refine_ls_goodness_of_fit_all   1.89
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_restraints     36
_refine_ls_R_Fsqd_factor         0.08733
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        2.071
_reflns_d_resolution_low         8.193
_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             242
_cod_data_source_file            ic102546w_si_001_1.cif
_cod_data_source_block           Dry_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 (76 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 (116
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4324883
_cod_database_fobs_code          4324883
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000