Electronic Supplementary Material for CrystEngComm This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Roger J. Davey' _publ_contact_author_address ; The Molecular Materials Centre School of Chemical Engineering and Analytical Sciences PO Box 88 Sackville Street University of Manchester Manchester M60 1DQ UK ; _publ_contact_author_email roger.davey@manchester.ac.uk _publ_contact_author_fax '+44 161 306 9321' _publ_contact_author_phone '+44 161 306 4409' # 3. TITLE AND AUTHOR LIST _publ_section_title ; Powder study of p-azoxyanisole form II ; # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address R.Davey ; The Molecular Materials Centre School of Chemical Engineering and Analytical Sciences PO Box 88 Sackville Street University of Manchester Manchester M60 1DQ UK ; S.Janbon ; The Molecular Materials Centre School of Chemical Engineering and Analytical Sciences PO Box 88 Sackville Street University of Manchester Manchester M60 1DQ UK ; K.Shankland ; ISIS Facility STFC Rutherford Appleton Laboratory Chilton, Didcot Oxon, UK OX11 0QX United Kingdom ; data_PAA-II _database_code_depnum_ccdc_archive 'CCDC 664448' #============================================================================== #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/a' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x+1/2, y+1/2, -z' 'x, y, z' 'x+1/2, -y+1/2, z' _cell_length_a 14.9227(11) _cell_length_b 4.41484(7) _cell_length_c 10.3539(3) _cell_angle_alpha 90 _cell_angle_beta 105.550(3) _cell_angle_gamma 90 _cell_volume 657.16(6) _cell_formula_units_Z 2 _cell_measurement_temperature ? _chemical_name_mineral 'p-azoxyanisole form II' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv C1 C 0 0.44227 0.25214 0.31857 1 12 C2 C 0 0.28625 0.06803 0.29533 1 12 C3 C 0 0.22907 -0.14699 0.33300 1 12 C4 C 0 0.13849 -0.19463 0.25271 1 12 C5 C 0 0.10509 -0.02725 0.13474 1 12 C6 C 0 0.16227 0.18777 0.09706 1 12 C7 C 0 0.25286 0.23541 0.17736 1 12 H2 H 0 0.25173 -0.26057 0.41306 1 16 H3 H 0 0.09968 -0.34054 0.27828 1 16 H4 H 0 0.13961 0.30135 0.01701 1 16 H5 H 0 0.29166 0.38132 0.15179 1 16 H1A H 0 0.42166 0.44857 0.28643 1 16 H1B H 0 0.49969 0.26798 0.38567 1 16 H1C H 0 0.45060 0.13200 0.24656 1 16 N1 N 0 0.01257 -0.07592 0.05272 1 12 O2 O 0 -0.03650 -0.26942 0.09373 0.5 12 O1 O 0 0.37489 0.11465 0.37390 1 12 #=============================================================================== # 8. REFINEMENT DATA # Use the next field to give any special details about the fitting of the # powder pattern. # The next three items are given as text. _pd_proc_ls_profile_function ; Fundamental parameters with axial divergence correction. ; _pd_proc_ls_background_function ; Chebyshev polynomial ; _pd_proc_ls_pref_orient_corr ; A spherical harmonics-based preferred orientation correction (J\"arvinen, 1993) was applied with Topas during the Rietveld refinement. ; _pd_proc_ls_prof_R_factor 0.0460 _pd_proc_ls_prof_wR_factor 0.0681 _pd_proc_ls_prof_wR_expected 0.0234 _refine_ls_matrix_type sparse _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 1/\s(Y~obs~)^2^