Single-crystal structure analysis and energy minimizations of a MFI-type zeolite at low <i>p</i>-dichlorobenzene sorbate loading
van Koningsveld, H.; Jansen, J. C.; Man, A. J. M. de; Acta Crystallographica Section B 52 (1996) 131–139; doi:10.1107/S0108768195008512

data_2101446
_publ_section_title
;
 Single-crystal structure analysis and energy minimizations of a
 MFI-type zeolite at low <i>p</i>-dichlorobenzene sorbate loading
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              131
_journal_page_last               139
_journal_paper_doi               10.1107/S0108768195008512
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C1.92 H1.32 Al0.04 Cl0.64 O24 Si11.96'
_chemical_formula_weight         767.42
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   20.009(3)
_cell_length_b                   19.909(4)
_cell_length_c                   13.366(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      17
_cell_measurement_theta_min      10
_cell_volume                     5324.5(16)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7936
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        9.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_description       block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.14
_refine_diff_density_min         0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.99
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5306
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.034
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          5309
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hu0426.cif
_cod_data_source_block           hu0426a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        5324(2)
_cod_database_code               2101446