# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
_journal_coden_ASTM              ?
_journal_coeditor_code           ?
_journal_coeditor_name           ?
_journal_coeditor_notes          
; ?
;

#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number  ?
_journal_date_accepted           ?
_journal_date_from_coeditor      ?
_journal_date_printers_final     ?
_journal_date_printers_first     ?
_journal_date_proofs_in          ?
_journal_date_proofs_out         ?

_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?
_journal_paper_category          ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?
_journal_techeditor_code         ?
_journal_techeditor_notes        
; ?
;
_journal_volume                  ?
_journal_year                    ?
loop_
_publ_author_footnote
_publ_author_address
; ?
;
; ?
;
_publ_contact_author_address     # Address of author for correspondence
; ?
;
_publ_contact_author_email       m.attfield@manchester.ac.uk
_publ_contact_author_fax         ?
_publ_contact_author_phone       ?

#=============================================================================
# this information describes the project, paper etc. for the CIF #
# Acta Cryst. Section C papers and editorial correspondence is generated #
# from the information in this section #
# #
# (from) CIF submission form for Rietveld refinements (Acta Cryst. C) #
# Version 14 December 1998 #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name        
M.Attfield # Name of author for correspondence

_publ_contact_letter             
; ?
;
_publ_requested_category         ? # Acta C: one of CI/CM/CO/FI/FM/FO
_publ_requested_coeditor_name    ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
; ?
;
_publ_author_name                M.Attfield

data_C16A191_publ
_database_code_depnum_ccdc_archive 'CCDC 887707'
#TrackingRef 'albenzdiphosRev.cif'

_pd_block_id                     
2012-06-15T13:32|C16A191|Martin_Attfield|high_resolution_X-ray_powder_d

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2012-06-15T13:32
_audit_author_name               'Martin Attfield'
_audit_update_record             
; 2012-06-15T13:32 Initial CIF as created by GSAS2CIF
;
_publ_section_title_footnote     
; ?
;

#==============================================================================

# 4. TEXT

_publ_section_synopsis           
; ?
;
_publ_section_abstract           
; ?
;
_publ_section_comment            
; ?
;
_publ_section_exptl_prep         
# Details of the preparation of the sample(s)
# should be given here.
; ?
;
_publ_section_exptl_refinement   
; ?
;
_publ_section_references         
; ?
;
_publ_section_figure_captions    
; ?
;
_publ_section_acknowledgements   
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
# Rietveld study, this information should be moved into the phase
# blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min. The pressure at which the sample was
# prepared is in kPa. The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  white
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     70
_refine_ls_goodness_of_fit_all   2.83
_refine_ls_number_restraints     32
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            'al benezenediphos'
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   'al benezenediphos'
_cell_length_a                   4.95296(11)
_cell_length_b                   13.05589(30)
_cell_length_c                   19.7444(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 93.6514(24)
_cell_angle_gamma                90.0
_cell_volume                     1274.19(6)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z+1/2
-1 -x,-y,-z
-2 +x,-y,+z+1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z+1/2
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Al AL1 -0.25 -0.25 0.0 1.0 Uiso 0.0265(11) 4
Al AL2 0.0 0.0 0.0 1.0 Uiso 0.0265(11) 4
P P3 0.5137(12) 0.0668(4) 0.08556(21) 1.0 Uiso 0.0265(11) 8
F F4 -0.0437(18) -0.1365(4) 0.0253(4) 1.0 Uiso 0.0265(11) 8
O O5 -0.0626(24) -0.3183(6) 0.0724(5) 1.0 Uiso 0.0265(11) 8
O O6 0.3256(14) -0.0139(7) 0.0516(5) 1.0 Uiso 0.0265(11) 8
O O7 0.0037(22) 0.2903(10) 0.4326(5) 1.0 Uiso 0.0265(11) 8
O O8 0.1766(17) 0.0417(9) 0.42179(34) 1.0 Uiso 0.0265(11) 8
O O9 0.0 0.8648(14) 0.25 1.0 Uiso 0.0265(11) 4
C C11 -0.0014(24) 0.5645(9) 0.32530(27) 1.0 Uiso 0.0265(11) 8
O O10 0.0 0.2547(13) 0.25 1.0 Uiso 0.0265(11) 4
C C12 0.151(8) 0.6395(24) 0.2904(4) 0.5 Uiso 0.0265(11) 8
C C13 -0.132(8) 0.4850(20) 0.2850(4) 0.5 Uiso 0.0265(11) 8
C C14 0.135(8) 0.4858(20) 0.2899(4) 0.5 Uiso 0.0265(11) 8
C C15 0.356(8) 0.1405(22) 0.2839(4) 0.5 Uiso 0.0265(11) 8

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3.00 Al F O5 P'
_chemical_formula_weight         192.98
_cell_formula_units_Z            8

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
AL1 F4 1.851(5) . 1_555 N
AL1 F4 1.851(5) . -101_445 N
AL1 O5 1.880(5) . 1_555 N
AL1 O5 1.880(5) . -101_445 N
AL1 O7 1.959(5) . -2_554 N
AL1 O7 1.959(5) . 102_445 N
AL2 F4 1.867(5) . 1_555 N
AL2 F4 1.867(5) . -1_555 N
AL2 O6 1.861(5) . 1_555 N
AL2 O6 1.861(5) . -1_555 N
AL2 O8 1.902(5) . 2_555 N
AL2 O8 1.902(5) . -2_554 N
P3 O5 1.564(7) . 101_555 N
P3 O6 1.533(6) . 1_555 N
P3 O8 1.584(6) . 2_655 N
P3 C11 1.765(5) . 102_545 N
F4 AL1 1.851(5) . 1_555 N
F4 AL2 1.867(5) . 1_555 N
O5 AL1 1.880(5) . 1_555 N
O5 P3 1.564(7) . 101_445 N
O6 AL2 1.861(5) . 1_555 N
O6 P3 1.533(6) . 1_555 N
O7 AL1 1.959(5) . -2_555 N
O8 AL2 1.902(5) . 2_555 N
O8 P3 1.584(6) . 2_655 N
C11 P3 1.765(5) . 102_555 N
C11 C12 1.440(7) . 1_555 N
C11 C13 1.437(7) . 1_555 N
C11 C14 1.436(7) . 1_555 N
C11 C15 1.441(7) . 101_455 N
C12 C11 1.440(7) . 1_555 N
C12 C12 2.12(6) . 2_555 N
C12 C14 2.009(28) . 1_555 N
C12 C15 1.46(4) . 101_455 N
C12 C15 1.466(7) . 102_555 N
C13 C11 1.437(7) . 1_555 N
C13 C13 1.96(5) . 2_555 N
C13 C14 1.32(4) . 1_555 N
C13 C14 1.477(7) . 2_555 N
C13 C15 2.032(28) . 101_455 N
C14 C11 1.436(7) . 1_555 N
C14 C12 2.009(28) . 1_555 N
C14 C13 1.32(4) . 1_555 N
C14 C13 1.477(7) . 2_555 N
C14 C14 2.00(5) . 2_555 N
C15 C11 1.441(7) . 101_545 N
C15 C12 1.46(4) . 101_545 N
C15 C12 1.466(7) . 102_545 N
C15 C13 2.032(28) . 101_545 N
C15 C15 2.02(6) . 2_655 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F4 AL1 F4 179.9802 1_555 . -101_445 N
F4 AL1 O5 86.4(4) 1_555 . 1_555 N
F4 AL1 O5 93.6(4) 1_555 . -101_445 N
F4 AL1 O7 91.8(4) 1_555 . -2_554 N
F4 AL1 O7 88.2(4) 1_555 . 102_445 N
F4 AL1 O5 93.6(4) -101_445 . 1_555 N
F4 AL1 O5 86.4(4) -101_445 . -101_445 N
F4 AL1 O7 88.2(4) -101_445 . -2_554 N
F4 AL1 O7 91.8(4) -101_445 . 102_445 N
O5 AL1 O5 179.9802 1_555 . -101_445 N
O5 AL1 O7 94.7(5) 1_555 . -2_554 N
O5 AL1 O7 85.3(5) 1_555 . 102_445 N
O5 AL1 O7 85.3(5) -101_445 . -2_554 N
O5 AL1 O7 94.7(5) -101_445 . 102_445 N
O7 AL1 O7 180.0 -2_554 . 102_445 N
F4 AL2 F4 180.0 1_555 . -1_555 N
F4 AL2 O6 82.61(31) 1_555 . 1_555 N
F4 AL2 O6 97.39(31) 1_555 . -1_555 N
F4 AL2 O8 89.4(4) 1_555 . 2_555 N
F4 AL2 O8 90.6(4) 1_555 . -2_554 N
F4 AL2 O6 97.39(31) -1_555 . 1_555 N
F4 AL2 O6 82.61(31) -1_555 . -1_555 N
F4 AL2 O8 90.6(4) -1_555 . 2_555 N
F4 AL2 O8 89.4(4) -1_555 . -2_554 N
O6 AL2 O6 180.0 1_555 . -1_555 N
O6 AL2 O8 90.6(4) 1_555 . 2_555 N
O6 AL2 O8 89.4(4) 1_555 . -2_554 N
O6 AL2 O8 89.4(4) -1_555 . 2_555 N
O6 AL2 O8 90.6(4) -1_555 . -2_554 N
O8 AL2 O8 180.0 2_555 . -2_554 N
O5 P3 O6 117.0(6) 101_555 . 1_555 N
O5 P3 O8 114.1(8) 101_555 . 2_655 N
O5 P3 C11 99.1(6) 101_555 . 102_545 N
O6 P3 O8 112.5(7) 1_555 . 2_655 N
O6 P3 C11 111.5(6) 1_555 . 102_545 N
O8 P3 C11 100.5(5) 2_655 . 102_545 N
AL1 F4 AL2 139.8(5) 1_555 . 1_555 N
AL1 O5 P3 133.1(6) 1_555 . 101_445 N
AL2 O6 P3 130.8(6) 1_555 . 1_555 N
AL2 O8 P3 129.2(5) 2_555 . 2_655 N
P3 C11 C12 121.2(7) 102_555 . 1_555 N
P3 C11 C13 121.4(7) 102_555 . 1_555 N
P3 C11 C14 123.0(7) 102_555 . 1_555 N
P3 C11 C15 120.5(7) 102_555 . 101_455 N
C12 C11 C13 117.3(6) 1_555 . 1_555 N
C12 C11 C14 88.6(16) 1_555 . 1_555 N
C12 C11 C15 60.8(17) 1_555 . 101_455 N
C13 C11 C14 54.8(16) 1_555 . 1_555 N
C13 C11 C15 89.8(16) 1_555 . 101_455 N
C14 C11 C15 116.4(6) 1_555 . 101_455 N
C11 C12 C15 59.6(9) 1_555 . 101_455 N
C11 C12 C15 120.3(7) 1_555 . 102_555 N
C15 C12 C15 87.1(29) 101_455 . 102_555 N
C11 C13 C14 62.6(9) 1_555 . 1_555 N
C11 C13 C14 121.6(7) 1_555 . 2_555 N
C14 C13 C14 91.1(27) 1_555 . 2_555 N
C11 C14 C13 62.6(9) 1_555 . 1_555 N
C11 C14 C13 121.2(7) 1_555 . 2_555 N
C13 C14 C13 88.9(28) 1_555 . 2_555 N
C11 C15 C12 59.6(9) 101_545 . 101_545 N
C11 C15 C12 122.8(7) 101_545 . 102_545 N
C12 C15 C12 92.8(28) 101_545 . 102_545 N

# Powder diffraction data for histogram 1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  'Station 9.1, Daresbury Light Source'
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm. The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;

_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'

_pd_spec_shape                   ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Al 8.0 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460
85.0886 1.11510 International_Tables_Vol_C
P 8.0 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080
68.1645 1.11490 International_Tables_Vol_C
F 8.0 0.000 0.000 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430
26.1476 0.27760 International_Tables_Vol_C
O 40.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
C 24.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
H 0.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.98
_diffrn_radiation_wavelength     1.0
_pd_proc_ls_prof_R_factor        0.0711
_pd_proc_ls_prof_wR_factor       0.1019
_pd_proc_ls_prof_wR_expected     0.0378
_refine_ls_R_Fsqd_factor         0.20592

_pd_proc_ls_background_function  
; GSAS Background function number 7 with 25 terms.
Linear interpolation
1: 8.03526 2: 85.4342 3: -88.7884 4: -611.297
5: 130.089 6: -848.382 7: 411.441 8: -79.7098
9: -320.007 10: -325.474 11: 167.386 12: 150.804
13: -178.650 14: -85.3288 15: 97.2485 16: -265.868
17: 109.564 18: -79.3672 19: 33.5550 20: 30.5699
21: -9.12244 22: 12.2892 23: 22.2122 24: -65.9458
25: 86.6509
;

_exptl_absorpt_process_details   
; GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000

_pd_proc_ls_profile_function     
;
CW Profile function number 3 with 19 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
#1(GU) = 0.000 #2(GV) = 0.000 #3(GW) = 2.272
#4(GP) = 0.000 #5(LX) = 0.153 #6(LY) = 22.511
#7(S/L) = 0.0005 #8(H/L) = 0.0005
#9(trns) = 0.00 #10(shft)= 0.0000
#11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00
#14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000
#17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0001 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_info_datetime           2012-06-15T13:32:00
_pd_calc_method                  'Rietveld Refinement'