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_1548627
_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'
_chemical_formula_weight         721.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.586(4)
_cell_length_b                   20.008(4)
_cell_length_c                   13.467(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5547(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.690
_diffrn_measured_fraction_theta_max 0.690
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.1487
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.690
_diffrn_reflns_Laue_measured_fraction_max 0.690
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6434
_diffrn_reflns_point_group_measured_fraction_full 0.690
_diffrn_reflns_point_group_measured_fraction_max 0.690
_diffrn_reflns_theta_full        0.720
_diffrn_reflns_theta_max         0.720
_diffrn_reflns_theta_min         0.064
_exptl_absorpt_coefficient_mu    0.276
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_F_000             940
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.677
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2095
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.667
_refine_ls_R_factor_all          0.2537
_refine_ls_R_factor_gt           0.2009
_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          0.4854
_refine_ls_wR_factor_ref         0.5187
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1221
_reflns_number_total             2095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zsm5_ChemEurJ.cif
_cod_data_source_block           z2d
_cod_original_cell_volume        5546.9(19)
_cod_database_code               1548627
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              8561
_shelx_hkl_checksum              78638