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_4510253
_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            'C1.17 O50.35 Si24'
_chemical_formula_weight         1493.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.01(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.339(18)
_cell_length_b                   20.03(2)
_cell_length_c                   19.83(2)
_cell_measurement_temperature    296(2)
_cell_volume                     5298(10)
_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 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1103
_diffrn_reflns_av_sigmaI/netI    0.1419
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61646
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_correction_T_min  0.8912
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12659
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                5450
_reflns_number_total             12659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la404962e_si_004.cif
_cod_data_source_block           f_co2_twin_01_5
_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/4510253.cif.
;
_cod_original_cell_volume        5298(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4510253