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^


