Characterization at the level of individual crystals: single crystal MFI type zeolite grains
Gruene, T.; Teng, Li.; Van Genderen, E.; Pinar, A. B.; Van Bokhoven, J. A.; Chemistry - A European Journal  (2017) –; doi:10.1002/chem.201704213

data_1548631
_publ_section_title
;
 Characterization at the level of individual crystals: single crystal MFI
 type zeolite grains
;
_journal_name_full               'Chemistry - A European Journal'
_journal_paper_doi               10.1002/chem.201704213
_journal_year                    2017
_chemical_formula_sum            'O24 Si12'
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_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2016/6
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.430(4)
_cell_length_b                   20.100(4)
_cell_length_c                   13.550(3)
_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
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_diffrn_radiation_wavelength     0.02508
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_diffrn_reflns_Laue_measured_fraction_full 0.874
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.874
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_diffrn_reflns_theta_full        0.825
_diffrn_reflns_theta_max         0.825
_diffrn_reflns_theta_min         0.064
_exptl_absorpt_coefficient_mu    0.275
_exptl_crystal_density_diffrn    1.722
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_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
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_refine_ls_number_reflns         3979
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_refine_ls_R_factor_all          0.2388
_refine_ls_R_factor_gt           0.1835
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4364
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zsm5_ChemEurJ.cif
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_cod_original_cell_volume        5564.2(19)
_cod_database_code               1548631
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              74208
_shelx_hkl_checksum              74013