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


data_global

_journal_coden_Cambridge         1145
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
_publ_author_address

'Anna Donnadio'
;
ITM-CNR Via P. Bucci 17/C, c/o Universita della Calabria, 87036 Rende (CS)
Dipartimento di Chimica,CEMIN, Via elce di sotto 8, 06123 Perugia, Italy.
;
'Monica Pica'
;
Dipartimento di Chimica,
CEMIN, Via elce di sotto 8, 06123 Perugia, Italy.
;
'Marco Taddei'
;
Dipartimento di Chimica,
CEMIN,
Via elce di sotto 8, 06123 Perugia, Italy.
;
'Riccardo Vivani'
;
Dipartimento di Chimica,
CEMIN,
Via elce di sotto 8, 06123 Perugia, Italy.
;

_publ_contact_author_name        'Dr Marco Taddei, '
_publ_contact_author_address     
;
Dipartimento di Chimica,
CEMIN,
Via elce di sotto 8,
06123 Perugia,
Italy.
;
_publ_contact_author_email       marcotaddei@hotmail.com

_publ_section_title              
;
Design of a New Class of Bimodal
Tailor Made Fillers/Plasticizers for Composite
Starch Films
;

# Attachment '- ZCn.cif'

#TrackingRef '- ZCn.cif'

#==============================================================================
data_compound_ZC3
_database_code_depnum_ccdc_archive 'CCDC 848823'
#TrackingRef '- ZCn.cif'

_audit_creation_method           'from EXP file using GSAS2CIF'

_pd_char_colour                  ? # use ICDD colour descriptions
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     76
_refine_ls_goodness_of_fit_all   4.93
_refine_ls_number_restraints     55
_refine_ls_matrix_type           full

_chemical_name_common            ?
_chemical_formula_moiety         ZrF(O3PCH2)2NH(CH2)3OH
_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    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    298

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   ZC3
_cell_length_a                   12.3979(3)
_cell_length_b                   8.9255(4)
_cell_length_c                   10.8594(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 97.544(4)
_cell_angle_gamma                90.0
_cell_volume                     1191.27(8)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-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
O O7 0.4116(13) 0.7061(21) 0.7528(15) 1.0 Uiso 0.0151(7) 4
C C5 0.4341(15) 0.7269(34) 0.6236(14) 1.0 Uiso 0.0151(7) 4
C C4 0.5479(15) 0.8053(24) 0.6340(20) 1.0 Uiso 0.0151(7) 4
C C3 0.6176(13) 0.7246(30) 0.7442(16) 1.0 Uiso 0.0151(7) 4
N N 0.7368(11) 0.7048(18) 0.7280(12) 1.0 Uiso 0.0151(7) 4
C C1 0.7915(14) 0.8575(21) 0.7396(14) 1.0 Uiso 0.0151(7) 4
C C2 0.7789(13) 0.6062(19) 0.8315(15) 1.0 Uiso 0.0151(7) 4
P P1 0.8304(5) 0.9137(9) 0.9079(8) 1.0 Uiso 0.0151(7) 4
P P2 0.9114(7) 0.5030(8) 0.8078(8) 1.0 Uiso 0.0151(7) 4
O O1 0.7438(11) 0.8508(17) 0.9963(16) 1.0 Uiso 0.0151(7) 4
O O2 0.8555(11) 1.0851(14) 0.9149(12) 1.0 Uiso 0.0151(7) 4
O O3 0.9374(9) 0.8460(16) 0.9572(14) 1.0 Uiso 0.0151(7) 4
O O4 1.0236(11) 0.6088(15) 0.8222(13) 1.0 Uiso 0.0151(7) 4
O O5 0.9070(11) 0.4195(15) 0.6800(12) 1.0 Uiso 0.0151(7) 4
Zr Zr 0.08724(28) 0.7389(5) 0.45332(30) 1.0 Uiso 0.0151(7) 4
O O6 0.9217(11) 0.3802(15) 0.9125(12) 1.0 Uiso 0.0151(7) 4
F F 0.2243(9) 0.8241(15) 0.4136(14) 1.0 Uiso 0.0151(7) 4

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C5 F N O7 P2 Zr'
_chemical_formula_weight         358.22
_cell_formula_units_Z            4

# 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
O7 C5 1.478(14) . 1_555 N
O7 F 3.094(15) . -2_565 N
C5 O7 1.478(14) . 1_555 N
C5 C4 1.56(3) . 1_555 N
C4 C5 1.56(3) . 1_555 N
C4 C3 1.56(3) . 1_555 N
C3 C4 1.56(3) . 1_555 N
C3 N 1.521(13) . 1_555 N
N C3 1.521(13) . 1_555 N
N C1 1.520(14) . 1_555 N
N C2 1.469(14) . 1_555 N
N O1 2.577(16) . -2_564 N
C1 N 1.520(14) . 1_555 N
C1 P1 1.896(13) . 1_555 N
C2 N 1.469(14) . 1_555 N
C2 P2 1.930(13) . 1_555 N
P1 C1 1.896(13) . 1_555 N
P1 O1 1.631(13) . 1_555 N
P1 O2 1.560(12) . 1_555 N
P1 O3 1.492(10) . 1_555 N
P2 C2 1.930(13) . 1_555 N
P2 O4 1.672(11) . 1_555 N
P2 O5 1.570(11) . 1_555 N
P2 O6 1.572(11) . 1_555 N
O1 P1 1.631(13) . 1_555 N
O2 P1 1.560(12) . 1_555 N
O2 Zr 2.042(11) . 2_656 N
O2 F 3.080(15) . 2_656 N
O3 P1 1.492(10) . 1_555 N
O3 Zr 2.012(10) . -2_665 N
O4 P2 1.672(11) . 1_555 N
O4 Zr 2.050(11) . -2_665 N
O4 F 2.624(16) . -2_665 N
O5 P2 1.570(11) . 1_555 N
O5 Zr 2.032(11) . -1_666 N
O5 F 2.824(16) . -1_666 N
Zr O2 2.042(11) . 2_646 N
Zr O3 2.012(10) . -2_464 N
Zr O4 2.050(11) . -2_464 N
Zr O5 2.032(11) . -1_666 N
Zr O6 1.941(10) . 2_656 N
Zr F 1.961(10) . 1_555 N
O6 P2 1.572(11) . 1_555 N
O6 Zr 1.941(10) . 2_646 N
O6 F 2.827(15) . 2_646 N
F O7 3.094(15) . -2_564 N
F O2 3.080(15) . 2_646 N
F O4 2.624(16) . -2_464 N
F O5 2.824(16) . -1_666 N
F Zr 1.961(10) . 1_555 N
F O6 2.827(15) . 2_656 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
O7 C5 C4 105.5(8) 1_555 . 1_555 N
C5 C4 C3 104.7(8) 1_555 . 1_555 N
C4 C3 N 114.5(8) 1_555 . 1_555 N
C3 N C1 108.4(9) 1_555 . 1_555 N
C3 N C2 103.5(8) 1_555 . 1_555 N
C1 N C2 111.3(8) 1_555 . 1_555 N
N C1 P1 111.8(7) 1_555 . 1_555 N
N C2 P2 114.0(8) 1_555 . 1_555 N
C1 P1 O1 111.9(7) 1_555 . 1_555 N
C1 P1 O2 109.3(7) 1_555 . 1_555 N
C1 P1 O3 109.9(7) 1_555 . 1_555 N
O1 P1 O2 116.8(7) 1_555 . 1_555 N
O1 P1 O3 105.8(7) 1_555 . 1_555 N
O2 P1 O3 102.6(7) 1_555 . 1_555 N
C2 P2 O4 115.5(7) 1_555 . 1_555 N
C2 P2 O5 114.4(7) 1_555 . 1_555 N
C2 P2 O6 103.0(7) 1_555 . 1_555 N
O4 P2 O5 106.4(7) 1_555 . 1_555 N
O4 P2 O6 109.8(7) 1_555 . 1_555 N
O5 P2 O6 107.4(7) 1_555 . 1_555 N
P1 O2 Zr 137.9(9) 1_555 . 2_656 N
P1 O3 Zr 157.7(10) 1_555 . -2_665 N
P2 O4 Zr 132.8(9) 1_555 . -2_665 N
P2 O5 Zr 163.7(10) 1_555 . -1_666 N
O2 Zr O3 88.2(5) 2_646 . -2_464 N
O2 Zr O4 177.7(7) 2_646 . -2_464 N
O2 Zr O5 89.4(6) 2_646 . -1_666 N
O2 Zr O6 87.7(6) 2_646 . 2_656 N
O2 Zr F 100.6(6) 2_646 . 1_555 N
O3 Zr O4 89.5(6) -2_464 . -2_464 N
O3 Zr O5 82.6(6) -2_464 . -1_666 N
O3 Zr O6 94.9(6) -2_464 . 2_656 N
O3 Zr F 168.5(7) -2_464 . 1_555 N
O4 Zr O5 90.7(7) -2_464 . -1_666 N
O4 Zr O6 92.1(5) -2_464 . 2_656 N
O4 Zr F 81.7(6) -2_464 . 1_555 N
O5 Zr O6 176.3(8) -1_666 . 2_656 N
O5 Zr F 90.0(6) -1_666 . 1_555 N
O6 Zr F 92.9(6) 2_656 . 1_555 N
P2 O6 Zr 171.3(9) 1_555 . 2_646 N

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
O 28.0 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 20.0 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
N 4.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 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
Zr 4.0 0.000 0.000 17.8765 1.27618 10.9480 11.9160 5.41732 0.11762 3.65721
87.6627 2.06929 International_Tables_Vol_C
F 4.0 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

_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.8
_diffrn_ambient_temperature      298

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 K\a~1~ 1
1.544300 0.500 K\a~2~ 2
_pd_proc_ls_prof_R_factor        0.0492
_pd_proc_ls_prof_wR_factor       0.0705
_pd_proc_ls_prof_wR_expected     0.0156
_refine_ls_R_Fsqd_factor         0.08795

_pd_proc_ls_background_function  
; GSAS Background function number 1 with 18 terms.
Shifted Chebyshev function of 1st kind
1: 3078.01 2: -2095.17 3: 1328.31 4: -505.079
5: 307.189 6: -282.370 7: 252.687 8: -238.062
9: 201.821 10: -161.016 11: 109.570 12: -20.5889
13: -47.4678 14: 37.8592 15: -40.4037 16: 6.57947
17: 5.08856 18: -4.06374
;

_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_pref_orient_corr     
; March-Dollase
AXIS 1 Ratio= 0.87955 h= 1.000 k= 0.000 l= 0.000
Prefered orientation correction range: Min= 0.82490, Max= 1.46960
;

_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) = 182.314 #2(GV) = 0.000 #3(GW) = 2.794
#4(GP) = 0.100 #5(LX) = 3.691 #6(LY) = 12.734
#7(S/L) = 0.0285 #8(H/L) = 0.0177
#9(trns) = 0.00 #10(shft)= -0.3726
#11(stec)= 8.14 #12(ptec)= -1.35 #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 0.0010 times the peak
Aniso. broadening axis 1.0 0.0 0.0
;

_pd_calc_method                  'Rietveld Refinement'
#============================================================================
data_compound_ZC4a
_database_code_depnum_ccdc_archive 'CCDC 848824'
#TrackingRef '- ZCn.cif'

_audit_creation_method           'from EXP file using GSAS2CIF'

_pd_char_colour                  ? # use ICDD colour descriptions
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.02
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     79
_refine_ls_goodness_of_fit_all   4.61
_refine_ls_number_restraints     41
_refine_ls_matrix_type           full

_chemical_name_common            ?
_chemical_formula_moiety         ZrF(O3PCH2)2NH(CH2)4OH
_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    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    373

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   ZC4a
_cell_length_a                   13.453(1)
_cell_length_b                   8.915(1)
_cell_length_c                   10.863(2)
_cell_angle_alpha                90.0
_cell_angle_beta                 106.51(1)
_cell_angle_gamma                90.0
_cell_volume                     1249.1(2)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-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
Zr Zr 0.0837(4) -0.2374(8) 0.5914(8) 1.0 Uiso 0.0329(15) 4
P P1 0.0799(10) 0.0131(13) 0.8366(13) 1.0 Uiso 0.0329(15) 4
P P2 0.1695(8) 0.4199(14) 0.9808(13) 1.0 Uiso 0.0329(15) 4
O O1 0.0915(17) -0.0750(28) 0.7235(25) 1.0 Uiso 0.0329(15) 4
O O2 -0.0284(16) 0.1010(27) 0.7999(28) 1.0 Uiso 0.0329(15) 4
O O3 0.0745(20) -0.1015(29) 0.9466(21) 1.0 Uiso 0.0329(15) 4
O O4 0.2472(17) 0.3582(28) 1.0994(27) 1.0 Uiso 0.0329(15) 4
O O5 0.0631(14) 0.3522(29) 0.9689(25) 1.0 Uiso 0.0329(15) 4
O O6 0.1660(17) 0.5866(23) 1.0082(25) 1.0 Uiso 0.0329(15) 4
C C1 0.1927(18) 0.1452(31) 0.8988(23) 1.0 Uiso 0.0329(15) 4
C C2 0.2182(21) 0.3773(23) 0.8315(27) 1.0 Uiso 0.0329(15) 4
N N 0.2411(14) 0.2198(23) 0.8066(23) 1.0 Uiso 0.0329(15) 4
C C3 0.3600(16) 0.1939(33) 0.845(4) 1.0 Uiso 0.0329(15) 4
F F 0.2271(12) -0.2928(30) 0.6896(22) 1.0 Uiso 0.0329(15) 4
C C4 0.4247(17) 0.3417(31) 0.836(5) 1.0 Uiso 0.0329(15) 4
C C5 0.5421(18) 0.319(4) 0.8365(30) 1.0 Uiso 0.0329(15) 4
C C6 0.5671(25) 0.4432(28) 0.7414(30) 1.0 Uiso 0.0329(15) 4
O O7 0.5665(20) 0.3883(27) 0.6110(25) 1.0 Uiso 0.0329(15) 4

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C6 F N O7 P2 Zr'
_chemical_formula_weight         370.23
_cell_formula_units_Z            4

# 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
Zr O1 2.021(16) . 1_555 N
Zr O2 2.127(18) . 2_546 N
Zr O3 2.107(16) . -2_544 N
Zr O5 2.058(15) . 2_546 N
Zr O6 2.102(17) . -2_554 N
Zr F 1.983(15) . 1_555 N
P1 O1 1.503(17) . 1_555 N
P1 O2 1.602(17) . 1_555 N
P1 O3 1.590(17) . 1_555 N
P1 C1 1.888(18) . 1_555 N
P2 O4 1.513(20) . 1_555 N
P2 O5 1.524(16) . 1_555 N
P2 O6 1.519(17) . 1_555 N
P2 C2 1.952(19) . 1_555 N
O1 Zr 2.021(16) . 1_555 N
O1 P1 1.503(17) . 1_555 N
O1 O2 2.551(23) . 1_555 N
O1 O2 3.00(4) . 2_546 N
O1 O3 2.509(24) . 1_555 N
O1 O4 3.40(4) . -2_554 N
O1 O5 2.578(30) . 2_546 N
O1 O5 3.34(4) . -2_554 N
O1 O6 2.797(31) . -2_554 N
O1 C1 2.804(24) . 1_555 N
O1 F 2.760(27) . 1_555 N
O2 Zr 2.127(18) . 2_556 N
O2 P1 1.602(17) . 1_555 N
O2 O1 2.551(23) . 1_555 N
O2 O1 3.00(4) . 2_556 N
O2 O3 2.542(25) . 1_555 N
O2 O3 2.990(31) . -1_557 N
O2 O5 2.936(32) . 1_555 N
O2 O5 3.59(4) . 2_546 N
O2 O6 3.33(4) . 2_546 N
O2 C1 2.888(23) . 1_555 N
O2 F 2.869(28) . 2_556 N
O3 Zr 2.107(16) . -2_545 N
O3 P1 1.590(17) . 1_555 N
O3 O1 2.509(24) . 1_555 N
O3 O2 2.542(25) . 1_555 N
O3 O2 2.990(31) . -1_557 N
O3 O3 3.16(6) . -1_557 N
O3 O5 3.198(31) . -1_557 N
O3 O6 3.037(34) . 1_545 N
O3 C1 2.848(26) . 1_555 N
O3 F 2.998(30) . -2_545 N
O4 P2 1.513(20) . 1_555 N
O4 O1 3.40(4) . -2_555 N
O4 O5 2.479(23) . 1_555 N
O4 O6 2.389(26) . 1_555 N
O4 C1 2.826(31) . 1_555 N
O4 C2 2.829(28) . 1_555 N
O4 N 2.379(30) . -2_555 N
O4 C3 2.71(5) . -2_555 N
O5 Zr 2.058(15) . 2_556 N
O5 P2 1.524(16) . 1_555 N
O5 O1 2.578(30) . 2_556 N
O5 O1 3.34(4) . -2_555 N
O5 O2 2.936(32) . 1_555 N
O5 O2 3.59(4) . 2_556 N
O5 O3 3.198(31) . -1_557 N
O5 O4 2.479(23) . 1_555 N
O5 O5 3.31(5) . -1_567 N
O5 O6 2.475(24) . 1_555 N
O5 O6 3.209(22) . -1_567 N
O5 C1 2.790(34) . 1_555 N
O5 C2 2.899(26) . 1_555 N
O6 Zr 2.102(17) . -2_555 N
O6 P2 1.519(17) . 1_555 N
O6 O1 2.797(31) . -2_555 N
O6 O2 3.33(4) . 2_556 N
O6 O3 3.037(34) . 1_565 N
O6 O4 2.389(26) . 1_555 N
O6 O5 2.475(24) . 1_555 N
O6 O5 3.209(22) . -1_567 N
O6 C2 2.902(27) . 1_555 N
O6 F 2.649(29) . -2_555 N
C1 P1 1.888(18) . 1_555 N
C1 O1 2.804(24) . 1_555 N
C1 O2 2.888(23) . 1_555 N
C1 O3 2.848(26) . 1_555 N
C1 O4 2.826(31) . 1_555 N
C1 O5 2.790(34) . 1_555 N
C1 N 1.50(3) . 1_555 N
C2 P2 1.952(19) . 1_555 N
C2 O4 2.829(28) . 1_555 N
C2 O5 2.899(26) . 1_555 N
C2 O6 2.902(27) . 1_555 N
C2 N 1.48(3) . 1_555 N
N O4 2.379(30) . -2_554 N
N C1 1.50(3) . 1_555 N
N C2 1.48(3) . 1_555 N
N C3 1.55(3) . 1_555 N
C3 O4 2.71(5) . -2_554 N
C3 N 1.55(3) . 1_555 N
C3 C4 1.60(4) . 1_555 N
C3 O7 2.89(4) . 2_646 N
F Zr 1.983(15) . 1_555 N
F O1 2.760(27) . 1_555 N
F O2 2.869(28) . 2_546 N
F O3 2.998(30) . -2_544 N
F O6 2.649(29) . -2_554 N
C4 C3 1.60(4) . 1_555 N
C4 C5 1.59(4) . 1_555 N
C5 C4 1.59(4) . 1_555 N
C5 C6 1.62(5) . 1_555 N
C5 O7 2.635(24) . 1_555 N
C6 C5 1.62(5) . 1_555 N
C6 O7 1.50(4) . 1_555 N
O7 C3 2.89(4) . 2_656 N
O7 C5 2.635(24) . 1_555 N
O7 C6 1.50(4) . 1_555 N
O7 O7 3.25(4) . -1_666 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
O1 Zr O2 92.6(15) 1_555 . 2_546 N
O1 Zr O3 177.2(16) 1_555 . -2_544 N
O1 Zr O5 78.4(10) 1_555 . 2_546 N
O1 Zr O6 85.4(10) 1_555 . -2_554 N
O1 Zr F 87.2(9) 1_555 . 1_555 N
O2 Zr O3 89.9(9) 2_546 . -2_544 N
O2 Zr O5 89.1(10) 2_546 . 2_546 N
O2 Zr O6 169.2(10) 2_546 . -2_554 N
O2 Zr F 88.5(10) 2_546 . 1_555 N
O3 Zr O5 100.3(11) -2_544 . 2_546 N
O3 Zr O6 92.4(12) -2_544 . -2_554 N
O3 Zr F 94.3(10) -2_544 . 1_555 N
O5 Zr O6 100.9(8) 2_546 . -2_554 N
O5 Zr F 165.2(13) 2_546 . 1_555 N
O6 Zr F 80.8(9) -2_554 . 1_555 N
O1 P1 O2 110.5(11) 1_555 . 1_555 N
O1 P1 O3 108.4(12) 1_555 . 1_555 N
O1 P1 C1 111.0(11) 1_555 . 1_555 N
O2 P1 O3 105.6(11) 1_555 . 1_555 N
O2 P1 C1 111.4(10) 1_555 . 1_555 N
O3 P1 C1 109.7(11) 1_555 . 1_555 N
O4 P2 O5 109.5(11) 1_555 . 1_555 N
O4 P2 O6 104.0(12) 1_555 . 1_555 N
O4 P2 C2 108.8(11) 1_555 . 1_555 N
O5 P2 O6 108.9(10) 1_555 . 1_555 N
O5 P2 C2 112.4(11) 1_555 . 1_555 N
O6 P2 C2 112.9(10) 1_555 . 1_555 N
Zr O1 P1 163.5(19) 1_555 . 1_555 N
Zr O2 P1 129.1(15) 2_556 . 1_555 N
Zr O3 P1 173.5(19) -2_545 . 1_555 N
Zr O5 P2 166.9(18) 2_556 . 1_555 N
Zr O6 P2 142.0(13) -2_566 . 1_555 N
P1 C1 N 119.8(12) 1_555 . 1_555 N
P2 C2 N 118.2(12) 1_555 . 1_555 N
C1 N C2 98.5(17) 1_555 . 1_555 N
C1 N C3 111.5(13) 1_555 . 1_555 N
C2 N C3 110.1(12) 1_555 . 1_555 N
N C3 C4 113.5(11) 1_555 . 1_555 N
C3 C4 C5 116.8(14) 1_555 . 1_555 N
C4 C5 C6 107(3) 1_555 . 1_555 N
C5 C6 O7 115.8(13) 1_555 . 1_555 N

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
Zr 4.0 0.000 0.000 17.8765 1.27618 10.9480 11.9160 5.41732 0.11762 3.65721
87.6627 2.06929 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
O 28.0 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
N 4.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
F 4.0 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

_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.8
_diffrn_ambient_temperature      373

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 K\a~1~ 1
1.544300 0.500 K\a~2~ 2
_pd_proc_ls_prof_R_factor        0.0429
_pd_proc_ls_prof_wR_factor       0.0643
_pd_proc_ls_prof_wR_expected     0.0145
_refine_ls_R_Fsqd_factor         0.06076

_pd_proc_ls_background_function  
; GSAS Background function number 1 with 18 terms.
Shifted Chebyshev function of 1st kind
1: 3372.15 2: -2252.06 3: 1415.77 4: -827.018
5: 687.128 6: -582.913 7: 474.670 8: -377.805
9: 297.102 10: -213.494 11: 89.8159 12: -62.0667
13: 0.690358 14: 13.8488 15: -3.83917 16: 40.3724
17: -56.4153 18: 69.3283
;

_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_pref_orient_corr     
; March-Dollase
AXIS 1 Ratio= 0.85296 h= 1.000 k= 0.000 l= 0.000
Prefered orientation correction range: Min= 0.78773, Max= 1.61154
;

_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) = 934.806 #2(GV) = 0.000 #3(GW) = 2.746
#4(GP) = 0.000 #5(LX) = 11.588 #6(LY) = 0.000
#7(S/L) = 0.0299 #8(H/L) = 0.0150
#9(trns) = 0.00 #10(shft)= 3.8052
#11(stec)= 158.98 #12(ptec)= -7.74 #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 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;

_pd_calc_method                  'Rietveld Refinement'

#============================================================================
data_compound_ZC5
_database_code_depnum_ccdc_archive 'CCDC 848825'
#TrackingRef '- ZCn.cif'

_audit_creation_method           'from EXP file using GSAS2CIF'

_pd_char_colour                  ? # use ICDD colour descriptions
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     88
_refine_ls_goodness_of_fit_all   6.52
_refine_ls_number_restraints     56
_refine_ls_matrix_type           full

_chemical_name_common            ?
_chemical_formula_moiety         ZrF(O3PCH2)2NH(CH2)5OH
_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    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    298

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   ZC5
_cell_length_a                   14.4786(6)
_cell_length_b                   8.890(2)
_cell_length_c                   10.882(1)
_cell_angle_alpha                90.0
_cell_angle_beta                 93.86(2)
_cell_angle_gamma                90.0
_cell_volume                     1397.5(2)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-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
O O5 0.0692(17) 0.6240(25) 0.5840(20) 1.0 Uiso 0.0181(23) 4
O O4 0.0749(18) 0.5896(27) 0.8027(20) 1.0 Uiso 0.0181(23) 4
P P2 0.0632(13) 0.4945(18) 0.6838(15) 1.0 Uiso 0.0181(23) 4
C C2 0.1726(22) 0.382(4) 0.6411(25) 1.0 Uiso 0.0181(23) 4
O O6 -0.0462(18) 0.4116(26) 0.6773(23) 1.0 Uiso 0.0181(23) 4
C C6 0.506(4) 0.355(5) 0.849(5) 1.0 Uiso 0.0181(23) 4
C C4 0.3935(28) 0.187(5) 0.742(4) 1.0 Uiso 0.0181(23) 4
N N 0.2227(20) 0.301(4) 0.7414(25) 1.0 Uiso 0.0181(23) 4
C C7 0.5994(34) 0.352(5) 0.923(6) 1.0 Uiso 0.0181(23) 4
O O7 0.6310(24) 0.206(4) 0.914(4) 1.0 Uiso 0.0181(23) 4
C C5 0.4683(28) 0.195(5) 0.846(5) 1.0 Uiso 0.0181(23) 4
O O3 0.2136(19) 0.210(4) 0.4695(29) 1.0 Uiso 0.0181(23) 4
C C3 0.3288(25) 0.336(4) 0.745(4) 1.0 Uiso 0.0181(23) 4
O O2 0.0598(12) 0.2022(30) 0.5435(22) 1.0 Uiso 0.0181(23) 4
C C1 0.2024(23) 0.142(4) 0.7231(30) 1.0 Uiso 0.0181(23) 4
P P1 0.1514(11) 0.1195(19) 0.5604(20) 1.0 Uiso 0.0181(23) 4
O O1 0.1030(20) 0.9467(23) 0.5534(23) 1.0 Uiso 0.0181(23) 4
Zr Zr 0.0768(6) 0.7638(11) 0.4400(6) 1.0 Uiso 0.0181(23) 4
F F 0.2000(13) 0.7219(31) 0.4244(22) 1.0 Uiso 0.0181(23) 4

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C7 F N O7 P2 Zr'
_chemical_formula_weight         382.24
_cell_formula_units_Z            4

# 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
O5 O5 3.42(5) . -1_566 N
O5 O4 2.395(27) . 1_555 N
O5 P2 1.589(18) . 1_555 N
O5 C2 2.669(31) . 1_555 N
O5 O6 2.760(28) . 1_555 N
O5 O6 2.858(22) . -1_566 N
O5 O2 2.730(23) . -1_566 N
O5 O1 2.933(22) . 1_555 N
O5 Zr 2.010(17) . 1_555 N
O5 F 2.793(22) . 1_555 N
O4 O5 2.395(27) . 1_555 N
O4 P2 1.545(18) . 1_555 N
O4 O6 2.667(25) . 1_555 N
O4 O6 2.903(23) . 2_556 N
O4 O2 2.836(23) . 2_556 N
O4 O1 3.35(4) . 2_546 N
O4 O1 2.751(23) . -2_565 N
O4 Zr 1.981(17) . -2_565 N
O4 F 2.743(23) . -2_565 N
P2 O5 1.589(18) . 1_555 N
P2 O4 1.545(18) . 1_555 N
P2 C2 1.955(23) . 1_555 N
P2 O6 1.744(19) . 1_555 N
P2 N 2.914(28) . 1_555 N
P2 O2 3.012(29) . 1_555 N
C2 O5 2.669(31) . 1_555 N
C2 P2 1.955(23) . 1_555 N
C2 N 1.46(5) . 1_555 N
C2 O3 2.51(4) . 1_555 N
C2 O2 2.47(4) . 1_555 N
C2 P1 2.506(34) . 1_555 N
O6 O5 2.760(28) . 1_555 N
O6 O5 2.858(22) . -1_566 N
O6 O4 2.667(25) . 1_555 N
O6 O4 2.903(23) . 2_546 N
O6 P2 1.744(19) . 1_555 N
O6 O2 2.870(23) . 1_555 N
O6 O1 3.112(34) . 2_546 N
O6 Zr 2.044(19) . -1_566 N
O6 F 2.695(23) . -1_566 N
C6 C7 1.52(8) . 1_555 N
C6 O7 2.309(30) . 1_555 N
C6 C5 1.53(6) . 1_555 N
C4 C5 1.51(7) . 1_555 N
C4 C3 1.63(6) . 1_555 N
N P2 2.914(28) . 1_555 N
N C2 1.46(5) . 1_555 N
N O3 3.062(35) . 1_555 N
N O3 2.496(32) . -2_555 N
N C3 1.56(5) . 1_555 N
N O2 3.21(4) . 1_555 N
N C1 1.46(5) . 1_555 N
N P1 2.697(26) . 1_555 N
C7 C6 1.52(8) . 1_555 N
C7 O7 1.38(6) . 1_555 N
O7 C6 2.309(30) . 1_555 N
O7 C7 1.38(6) . 1_555 N
O7 C5 2.42(4) . 1_555 N
O7 F 2.921(35) . 2_646 N
C5 C6 1.53(6) . 1_555 N
C5 C4 1.51(7) . 1_555 N
C5 O7 2.42(4) . 1_555 N
O3 C2 2.51(4) . 1_555 N
O3 N 3.062(35) . 1_555 N
O3 N 2.496(32) . -2_554 N
O3 O2 2.420(25) . 1_555 N
O3 C1 2.841(33) . 1_555 N
O3 P1 1.600(21) . 1_555 N
O3 O1 3.014(29) . 1_545 N
C3 C4 1.63(6) . 1_555 N
C3 N 1.56(5) . 1_555 N
O2 O5 2.730(23) . -1_566 N
O2 O4 2.836(23) . 2_546 N
O2 P2 3.012(29) . 1_555 N
O2 C2 2.47(4) . 1_555 N
O2 O6 2.870(23) . 1_555 N
O2 N 3.21(4) . 1_555 N
O2 O3 2.420(25) . 1_555 N
O2 C1 2.798(31) . 1_555 N
O2 P1 1.518(18) . 1_555 N
O2 O1 2.356(28) . 1_545 N
O2 O1 2.843(23) . -1_566 N
O2 Zr 2.021(18) . -1_566 N
C1 N 1.46(5) . 1_555 N
C1 O3 2.841(33) . 1_555 N
C1 O2 2.798(31) . 1_555 N
C1 P1 1.883(24) . 1_555 N
C1 O1 2.85(4) . 1_545 N
P1 C2 2.506(34) . 1_555 N
P1 N 2.697(26) . 1_555 N
P1 O3 1.600(21) . 1_555 N
P1 O2 1.518(18) . 1_555 N
P1 C1 1.883(24) . 1_555 N
P1 O1 1.688(18) . 1_545 N
O1 O5 2.933(22) . 1_555 N
O1 O4 3.35(4) . 2_556 N
O1 O4 2.751(23) . -2_564 N
O1 O6 3.112(34) . 2_556 N
O1 O3 3.014(29) . 1_565 N
O1 O2 2.356(28) . 1_565 N
O1 O2 2.843(23) . -1_566 N
O1 C1 2.85(4) . 1_565 N
O1 P1 1.688(18) . 1_565 N
O1 O1 3.27(6) . -1_576 N
O1 Zr 2.061(19) . 1_555 N
O1 F 2.864(23) . 1_555 N
Zr O5 2.010(17) . 1_555 N
Zr O4 1.981(17) . -2_564 N
Zr O6 2.044(19) . -1_566 N
Zr O2 2.021(18) . -1_566 N
Zr O1 2.061(19) . 1_555 N
Zr F 1.840(22) . 1_555 N
F O5 2.793(22) . 1_555 N
F O4 2.743(23) . -2_564 N
F O6 2.695(23) . -1_566 N
F O7 2.921(35) . 2_656 N
F O1 2.864(23) . 1_555 N
F Zr 1.840(22) . 1_555 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
P2 O5 Zr 171.8(18) 1_555 . 1_555 N
P2 O4 Zr 170.6(18) 1_555 . -2_576 N
O5 P2 O4 99.6(14) 1_555 . 1_555 N
O5 P2 C2 97.2(13) 1_555 . 1_555 N
O5 P2 O6 111.7(13) 1_555 . 1_555 N
O4 P2 C2 115.7(13) 1_555 . 1_555 N
O4 P2 O6 108.3(12) 1_555 . 1_555 N
C2 P2 O6 121.5(13) 1_555 . 1_555 N
P2 C2 N 116.4(15) 1_555 . 1_555 N
P2 O6 Zr 120.4(13) 1_555 . -1_566 N
C7 C6 C5 108(4) 1_555 . 1_555 N
C5 C4 C3 109.5(16) 1_555 . 1_555 N
C2 N C3 111.0(16) 1_555 . 1_555 N
C2 N C1 107.0(15) 1_555 . 1_555 N
C3 N C1 112.7(16) 1_555 . 1_555 N
C6 C7 O7 106(4) 1_555 . 1_555 N
C6 C5 C4 107(4) 1_555 . 1_555 N
C4 C3 N 113.9(16) 1_555 . 1_555 N
P1 O2 Zr 156.2(18) 1_555 . -1_566 N
N C1 P1 107.2(13) 1_555 . 1_555 N
O3 P1 O2 101.8(13) 1_555 . 1_555 N
O3 P1 C1 109.1(14) 1_555 . 1_555 N
O3 P1 O1 132.9(21) 1_555 . 1_545 N
O2 P1 C1 110.3(15) 1_555 . 1_555 N
O2 P1 O1 94.5(14) 1_555 . 1_545 N
C1 P1 O1 105.9(17) 1_555 . 1_545 N
P1 O1 Zr 143.5(18) 1_565 . 1_555 N
O5 Zr O4 175.1(13) 1_555 . -2_564 N
O5 Zr O6 89.7(9) 1_555 . -1_566 N
O5 Zr O2 85.3(10) 1_555 . -1_566 N
O5 Zr O1 92.2(10) 1_555 . 1_555 N
O5 Zr F 92.9(10) 1_555 . 1_555 N
O4 Zr O6 92.3(10) -2_564 . -1_566 N
O4 Zr O2 90.3(9) -2_564 . -1_566 N
O4 Zr O1 85.7(9) -2_564 . 1_555 N
O4 Zr F 91.7(10) -2_564 . 1_555 N
O6 Zr O2 89.8(9) -1_566 . -1_566 N
O6 Zr O1 177.2(12) -1_566 . 1_555 N
O6 Zr F 87.7(10) -1_566 . 1_555 N
O2 Zr O1 88.3(9) -1_566 . 1_555 N
O2 Zr F 176.9(12) -1_566 . 1_555 N
O1 Zr F 94.3(10) 1_555 . 1_555 N

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
O 28.0 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
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
C 28.0 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
N 4.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
Zr 4.0 0.000 0.000 17.8765 1.27618 10.9480 11.9160 5.41732 0.11762 3.65721
87.6627 2.06929 International_Tables_Vol_C
F 4.0 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

_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.8
_diffrn_ambient_temperature      298

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 K\a~1~ 1
1.544300 0.500 K\a~2~ 2
_pd_proc_ls_prof_R_factor        0.0548
_pd_proc_ls_prof_wR_factor       0.0776
_pd_proc_ls_prof_wR_expected     0.0126
_refine_ls_R_Fsqd_factor         0.07569

_pd_proc_ls_background_function  
; GSAS Background function number 1 with 24 terms.
Shifted Chebyshev function of 1st kind
1: 4873.85 2: -4353.51 3: 2300.99 4: -1346.50
5: 1224.09 6: -1125.96 7: 980.412 8: -809.942
9: 479.669 10: -268.966 11: 203.302 12: -310.208
13: 388.736 14: -392.119 15: 336.551 16: -316.739
17: 381.994 18: -455.981 19: 428.577 20: -354.215
21: 250.166 22: -284.312 23: 211.673 24: -121.472
;

_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_pref_orient_corr     
; March-Dollase
AXIS 1 Ratio= 0.90329 h= 1.000 k= 0.000 l= 0.000
Prefered orientation correction range: Min= 0.85848, Max= 1.35688
;

_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) = 3681.210 #2(GV) = 0.000 #3(GW) = -7.129
#4(GP) = 0.100 #5(LX) = 0.000 #6(LY) = 73.495
#7(S/L) = 0.0183 #8(H/L) = 0.0274
#9(trns) = 0.00 #10(shft)= 0.3501
#11(stec)= -73.50 #12(ptec)= 1.71 #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 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;

_pd_calc_method                  'Rietveld Refinement'
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