The location of <i>p</i>-dichlorobenzene in a single crystal of zeolite H-ZSM-5 at high sorbate loading
van Koningsveld, H.; Jansen, J. C.; van Bekkum, H.; Acta Crystallographica Section B 52 (1996) 140–144; doi:10.1107/S0108768195008524

data_2101447
_publ_section_title
;
 The location of <i>p</i>-dichlorobenzene in a single crystal of
 zeolite H-ZSM-5 at high sorbate loading
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              140
_journal_page_last               144
_journal_paper_doi               10.1107/S0108768195008524
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H8 Al0.08 Cl4 O48 Si23.92'
_chemical_formula_weight         1736.09
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'Xtal3.2 (Hall, Flack & Stewart, 1992)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.102(6)
_cell_length_b                   19.797(9)
_cell_length_c                   13.436(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      10
_cell_volume                     5347(3)
_diffrn_measurement_device       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            8471
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        6.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.27
_refine_ls_hydrogen_treatment    'fixed U riding on C'
_refine_ls_number_parameters     794
_refine_ls_number_reflns         6090
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.11
_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         0.039
_reflns_number_observed          6090
_reflns_number_total             8471
_reflns_observed_criterion       I>1.0\s(I)
_cod_data_source_file            hu0427.cif
_cod_data_source_block           hu0427a
_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 
;
_cod_database_code               2101447