Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis
Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 71 (2015) 112–118; doi:10.1107/S2052520615000256

data_2310159
_publ_section_title
;
 Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1
 zeolite channels as determined by single-crystal XRD structural analysis
;
_journal_coden_ASTM              ACSBDA
_journal_coeditor_code           BP5072
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science, Crystal
 Engineering and Materials
;
_journal_page_first              112
_journal_page_last               118
_journal_paper_doi               10.1107/S2052520615000256
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'C1.1 O48.5 Si24'
_chemical_formula_weight         1463.65
_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                 90.020(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.386(2)
_cell_length_b                   20.106(3)
_cell_length_c                   19.881(3)
_cell_measurement_temperature    296(2)
_cell_volume                     5350.8(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 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.1133
_diffrn_reflns_av_sigmaI/netI    0.1617
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61647
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_correction_T_min  0.8605
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       'coffin shaped'
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.689
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         12821
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                5131
_reflns_number_total             12821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5072sup1.cif
_cod_data_source_block           sin12h3_twin_f_dme
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/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/crontab/automatic-downloads/rss-feeds/IUCr/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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               2310159
_cod_database_fobs_code          2310159