Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.
Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu; Physical chemistry chemical physics : PCCP 16 (2014) 15839–15845; doi:10.1039/c4cp01860e

data_7216261
_publ_section_title
;
 Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using
 the single-crystal X-ray diffraction method.
;
_journal_issue                   30
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              15839
_journal_page_last               15845
_journal_paper_doi               10.1039/c4cp01860e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C O48 Si24'
_chemical_formula_weight         1454
_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                 90.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.375(17)
_cell_length_b                   20.13(2)
_cell_length_c                   19.90(2)
_cell_measurement_temperature    296(2)
_cell_volume                     5358(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 0.941
_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  0.0941
_diffrn_reflns_av_sigmaI/netI    0.1146
_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       -25
_diffrn_reflns_number            61691
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.8596
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         12810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0488P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                6505
_reflns_number_total             12810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp01860e2.cif
_cod_data_source_block           f_2butyne_3_2_mo
_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/RSC/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 7216252--7216267.cif.
;
_cod_original_cell_volume        5358(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C1 O48 Si24'
_cod_database_code               7216261