Adsorption Process of CO2 on Silicalite-1 Zeolite Using Single-Crystal X-ray Method.
Fujiyama, Shinjiro; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu; Langmuir : the ACS journal of surfaces and colloids 30 (2014) 3749–; doi:10.1021/la404962e

data_4510252
_publ_section_title
;
 Adsorption Process of CO2 on Silicalite-1 Zeolite Using Single-Crystal
 X-ray Method.
;
_journal_issue                   13
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              3749
_journal_paper_doi               10.1021/la404962e
_journal_volume                  30
_journal_year                    2014
_chemical_formula_sum            'C0.38 O48.76 Si24'
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_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.32(2)
_cell_length_b                   20.00(3)
_cell_length_c                   19.77(3)
_cell_measurement_temperature    296(2)
_cell_volume                     5267(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker P4'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_theta_full        28.70
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_exptl_absorpt_coefficient_mu    0.689
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_exptl_absorpt_correction_T_min  0.8699
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2968
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                6433
_reflns_number_total             12800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la404962e_si_002.cif
_cod_data_source_block           f_co2_twin_005
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Analytical'
changed to 'analytical' according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-15596/cifs/4510252.cif.
;
_cod_original_cell_volume        5267(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4510252