Zeolite morphology and catalyst performance: Conversion of methanol to hydrocarbons over offretite
Łukaszuk, Katarzyna Anna; Rojo-Gama, Daniel; Øien-Ødegaard, Sigurd; Lazzarini, Andrea; Berlier, Gloria; Bordiga, Silvia; Lillerud, Karl Petter; Olsbye, Unni; Beato, Pablo; Lundegaard, Lars Fahl; Svelle, Stian; Catal. Sci. Technol.  (2017) –; doi:10.1039/C7CY00996H

data_1546912
_publ_section_title
;
 Zeolite morphology and catalyst performance: Conversion of methanol to
 hydrocarbons over offretite
;
_journal_name_full               'Catal. Sci. Technol.'
_journal_paper_doi               10.1039/C7CY00996H
_journal_year                    2017
_chemical_formula_moiety         'K0.08 O3 Si1.5, C0.42 O0.08, C'
_chemical_formula_sum            'C0.75 K0.08 O3.52 Si1.5'
_chemical_formula_weight         110.73
_chemical_name_common            Offretite
_space_group_crystal_system      hexagonal
_space_group_IT_number           187
_space_group_name_Hall           'P -6 2'
_space_group_name_H-M_alt        'P -6 m 2'
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_atom_sites_solution_primary     dual
_audit_creation_date             2017-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   13.265(3)
_cell_length_b                   13.265(3)
_cell_length_c                   7.545(2)
_cell_measurement_reflns_used    954
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.731
_cell_measurement_theta_min      3.241
_cell_volume                     1149.8(5)
_computing_cell_refinement       'APEX3 (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 13.6986
_diffrn_detector_type            'Marmosaic 225'
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  I911-3
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_collimation    'Rh-coated Si focusing mirrors'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.750
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.817
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4260
_diffrn_reflns_point_group_measured_fraction_full 0.831
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        26.744
_diffrn_reflns_theta_max         26.883
_diffrn_reflns_theta_min         1.871
_diffrn_source                   synchrotron
_diffrn_source_type              'Wiggler, Station I911-3, MAX II, MAXLAB'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1109 before and 0.0813 after correction. The Ratio of minimum to maximum transmission is 0.6622. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_description       prism
_exptl_crystal_F_000             663
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
;
 Flack x determined using 215 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         694
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+0.9721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1626
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.848
_reflns_Friedel_fraction_max     0.846
_reflns_number_gt                553
_reflns_number_total             694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cy00996h4.cif
_cod_data_source_block           OFF-O-1
_cod_original_cell_volume        1149.7(6)
_cod_original_formula_sum        'C0.75 K0.08 O3.52 Si1.50'
_cod_database_code               1546912
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7(4)
 0.3(4)
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C00C) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.05
;
_olex2_submission_special_instructions 'No special instructions were received'