#------------------------------------------------------------------------------ #$Date: 2008-04-03 11:11:48 +0100 (Thu, 03 Apr 2008) $ #$Revision: 326 $ #$URL: svn://www.crystallography.net/cod/cif/2/2101447.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2101447 loop_ _publ_author_name 'van Koningsveld, H.' 'Jansen, J. C.' 'van Bekkum, H.' _publ_section_title ; The location of p-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_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_scheme 'w = 1/\s^2^(F)' _refine_ls_wR_factor_obs 0.039 _reflns_number_observed 6090 _reflns_number_total 8471 _reflns_observed_criterion I>1.0\s(I) _[local]_cod_data_source_file hu0427.cif loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Si1 .42470(9) .06708(9) -.29660(10) .0107(5) Si2 .31732(9) .03190(10) -.14790(10) .0117(6) Si3 .27933(8) .05230(10) .07340(10) .0122(5) Si4 .12277(9) .05360(10) .06530(10) .0115(5) Si5 .07450(10) .03000(10) -.15370(10) .0121(6) Si6 .19580(10) .07036(8) -.28100(10) .0103(4) Si7 .42630(10) -.16930(10) -.29460(10) .0120(5) Si8 .31731(9) -.12740(10) -.14950(10) .0122(6) Si9 .27446(9) -.17370(10) .06000(10) .0107(5) Si10 .11931(9) -.17510(10) .05740(10) .0114(5) Si11 .07360(10) -.12850(10) -.1534(2) .0118(6) Si12 .19530(10) -.17235(9) -.28030(10) .0114(5) Si13 .4244(8) .44850(10) -.34320(10) .0118(5) Si14 .31400(10) .47058(9) -.19060(10) .0124(5) Si15 .27878(9) .42780(10) .02160(10) .0114(5) Si16 .12146(9) .42820(10) .02240(10) .0110(5) Si17 .07348(9) .46940(10) -.18930(10) .0112(5) Si18 .19173(9) .44980(10) -.33830(10) .0111(4) Si19 .42685(9) .67420(10) -.32740(10) .0116(5) Si20 .31740(10) .62740(10) -.18290(10) .0114(5) Si21 .27647(9) .67240(10) .0243(2) .0120(5) Si22 .12170(10) .67140(10) .0223(2) .0122(6) Si23 .07300(10) .62850(10) -.1866(2) .0122(6) Si24 .19560(10) .67338(9) -.31670(10) .0115(4) O1 .3849(2) .0620(3) -.1933(3) .020(2) O2 .3170(2) .0490(3) -.0308(3) .017(1) O3 .2014(3) .0527(3) .0535(3) .039(2) O4 .0884(3) .0502(3) -.0406(3) .031(2) O5 .1263(2) .0673(3) -.2247(3) .022(2) O6 .2549(2) .0658(3) -.2024(3) .021(2) O7 .3851(2) -.1566(3) -.1952(4) .024(2) O8 .3139(2) -.1436(2) -.0336(3) .018(1) O9 .1969(3) -.1573(2) .0476(3) .026(1) O10 .0823(3) -.1469(3) -.0384(4) .031(2) O11 .1276(3) -.1655(3) -.2202(4) .030(2) O12 .2564(3) -.1620(3) -.2062(4) .029(2) O13 .3138(3) -.0476(3) -.1675(3) .029(2) O14 .0819(3) -.0495(3) -.1677(4) .037(2) O15 .4119(3) .1391(2) -.3458(3) .020(2) O16 .3997(3) .0101(3) -.3709(4) .032(2) O17 .3994(3) -.1209(3) -.3811(4) .031(2) O18 .1984(3) .1404(2) -.3400(3) .017(1) O19 .2017(3) .0104(2) -.3604(3) .030(2) O20 .1996(3) -.1198(2) -.3704(3) .029(2) O21 .0014(2) .0514(3) -.1852(3) .024(2) O22 .0027(3) -.1540(3) -.1896(4) .028(2) O23 .4186(2) -.2452(3) -.3313(4) .025(2) O24 .1981(3) -.2470(2) -.3269(3) .023(1) O25 .2860(2) -.2533(2) .0669(3) .020(1) O26 .1097(2) -.2544(3) .0672(4) .024(2) O27 .3825(2) .4520(4) -.2428(3) .032(2) O28 .3064(3) .4280(2) -.0897(3) .019(1) O29 .1998(3) .4352(2) .0204(3) .035(2) O30 .0923(3) .4324(2) -.0871(3) .025(2) O31 .1255(2) .4508(3) -.2746(3) .026(2) O32 .2546(2) .4548(3) -.2661(3) .027(2) O33 .3860(3) .6446(3) -.2361(4) .026(2) O34 .3150(3) .6668(2) -.0798(3) .024(2) O35 .1987(3) .6571(2) .0074(4) .034(2) O36 .0857(3) .6650(3) -.0822(4) .035(2) O37 .1282(3) .6494(3) -.2660(4) .031(2) O38 .2572(3) .6488(3) -.2518(4) .034(2) O39 .3125(3) .5481(3) -.1609(3) .034(2) O40 .0733(3) .5490(3) -.1708(3) .031(2) O41 .4073(3) .3813(3) -.4002(5) .042(2) O42 .4089(3) .5120(3) -.4118(4) .031(2) O43 .3989(3) .6429(2) -.4296(4) .020(2) O44 .1941(3) .3806(2) -.3983(3) .023(1) O45 .1909(3) .5111(2) -.4156(3) .022(1) O46 .2001(3) .6414(2) -.4268(3) .022(1) O47 .0023(2) .4432(3) -.2258(3) .023(2) O48 .0026(3) .6527(3) -.2286(4) .024(2) Cl1 .06260(10) .2404(2) -.1083(2) .094(1) Cl2 .36850(10) .2599(2) -.1557(2) .089(1) C1 .1480(5) .2480(6) -.1193(8) .062(4) C2 .1736(5) .2841(4) -.1956(6) .047(3) C3 .2433(5) .2875(5) -.2080(6) .049(3) C4 .2815(5) .2556(5) -.1377(7) .059(4) C5 .2552(7) .2203(5) -.0626(6) .068(4) C6 .1899(7) .2171(5) -.0478(6) .068(4) Cl10 .5158(3) .3988(3) -.0552(3) .158(3) Cl20 .5095(3) .0889(3) .0102(4) .184(3) C10 .5142(7) .3077(9) -.0420(10) .114(8) C20 .4859(7) .2860(10) .0420(9) ..114(8) C30 .4815(7) .2140(10) .0665(8) .127(9) C40 .5098(6) .1735(8) -.0090(10) .092(6) C50 .5358(8) .2010(10) -.0990(10) .126(9) C60 .5365(8) .2700(10) -.1080(10) .15(1) H2 .1434 .3082 -.2429 .080 H3 .2638 .3121 -.2654 .080 H5 .2855 .1956 -.0162 .080 H6 .1711 .1936 .0118 .080 H20 .4671 .3201 .0896 .130 H30 .4610 .1951 .1288 .130 H50 .5531 .1715 -.1527 .130 H60 .5552 .2901 -.1705 .130