Preparation and morphology of pyramidal MFI single-crystal segments.
Schmidt, Wolfgang; Wilczok, Ursula; Weidenthaler, Claudia; Medenbach, Olaf; Goddard, Richard; Buth, Gernot; Cepak, Alexander; The journal of physical chemistry. B 111 (2007) 13538–13543; doi:10.1021/jp075934p

data_1505106
_publ_section_title
;
 Preparation and morphology of pyramidal MFI single-crystal segments.
;
_journal_issue                   48
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              13538
_journal_page_last               13543
_journal_paper_doi               10.1021/jp075934p
_journal_volume                  111
_journal_year                    2007
_chemical_compound_source        'reaction solution'
_chemical_formula_moiety         'O2 Si'
_chemical_formula_sum            'O2 Si'
_chemical_formula_weight         60.09
_chemical_melting_point          ?
_chemical_name_common            ZSM-5
_chemical_name_systematic
; 
 catena-(alumosilicate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_block_code                WUM-UA-014-04-03
_audit_creation_date             2007-05-09
_cell_angle_alpha                90.0
_cell_angle_beta                 90.547(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            96
_cell_length_a                   13.382(3)
_cell_length_b                   20.125(5)
_cell_length_c                   19.890(5)
_cell_measurement_reflns_used    902
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.762
_cell_measurement_theta_min      2.278
_cell_volume                     5356(2)
_computing_cell_refinement       'SMART software (Siemens, 1995)'
_computing_data_collection       'SMART software (Siemens, 1995)'
_computing_data_reduction        'SAINT software (Siemens, 1995)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-AXS APEX-II'
_diffrn_measurement_method       'CCD \w-scan'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'ANKA synchrotron source, Karlsruhe'
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76043
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.850073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker AXS (2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0723
_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^)+(0.0430P)^2^+59.6811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                5997
_reflns_number_total             7720
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jp075934p_zsm5calcined_1030.cif
_cod_data_source_block           ZSM-5_calcined
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not determined' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               1505106