Upgrading gasoline to high octane numbers using a zeolite-like metal-organic framework molecular sieve with ana-topology.
Mohideen, M Infas H; Belmabkhout, Youssef; Bhatt, Prashant M.; Shkurenko, Aleksander; Chen, Zhijie; Adil, Karim; Eddaoudi, Mohamed; Chemical communications (Cambridge, England) 54 (2018) 9414–9417; doi:10.1039/c8cc04824j

data_7122081
_publ_section_title
;
 Upgrading gasoline to high octane numbers using a zeolite-like
 metal-organic framework molecular sieve with ana-topology.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9414
_journal_page_last               9417
_journal_paper_doi               10.1039/c8cc04824j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
'2(C2 H8 N 1+), (K3 Y3 (C5 H2 N2 O4)6 ), 2(Cl 1-), 0.31(O H2)'
_chemical_formula_sum            'C34 H28.62 Cl2 K3 N14 O24.31 Y3'
_chemical_formula_weight         1477.26
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-14 deposited with the CCDC.
2018-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.006(4)
_cell_length_b                   28.006(4)
_cell_length_c                   28.006(4)
_cell_measurement_reflns_used    9091
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      67.11
_cell_measurement_theta_min      3.87
_cell_volume                     21966(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            73418
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.222
_diffrn_reflns_theta_max         67.222
_diffrn_reflns_theta_min         3.866
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    7.901
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0647 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.8758.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       cubic
_exptl_crystal_F_000             11730
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1647
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+70.2357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1595
_reflns_number_total             1647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc04824j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7122081.cif.'
_cod_original_cell_volume        21966(9)
_cod_database_code               7122081
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.797
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              12891
_shelx_fab_checksum              86498