The dynamic desorption of krypton from the zeolite chabazite.
Cork, S P; Cressey, G; Jones, R H; Teat, S J; Zholobenko, V L; Chemical communications (Cambridge, England)  (2004) 2796–2797; doi:10.1039/b410366c

data_7102745
_publ_section_title
;
 The dynamic desorption of krypton from the zeolite chabazite.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2796
_journal_page_last               2797
_journal_paper_doi               10.1039/b410366c
_journal_year                    2004
_chemical_formula_sum
'Al3.39 Ca1.54 K0.32 Kr1.15 Na0.1 O24.52 Si8.61'
_chemical_formula_weight         898.30
_chemical_name_common            chabazite
_chemical_name_systematic
;
?
;
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'known model'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.5970(10)
_cell_angle_beta                 91.5970(10)
_cell_angle_gamma                91.5970(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2743(7)
_cell_length_b                   9.2743(7)
_cell_length_c                   9.2743(7)
_cell_measurement_temperature    100(2)
_cell_volume                     796.76(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Known model'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.47950
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13999
_diffrn_reflns_theta_full        25.88
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.8614
_exptl_absorpt_correction_T_min  0.7485
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1836
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1063P)^2^+0.3902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                1382
_reflns_number_total             1836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b410366c.txt
_cod_data_source_block           c:\krypton-final\100k\100k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      R-3m
_cod_original_formula_sum
'Al3.39 Ca1.54 K0.32 Kr1.15 Na0.10 O24.52 Si8.61'
_cod_database_code               7102745