# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_B1
_database_code_depnum_ccdc_archive 'CCDC 2455083'
loop_
_audit_author_name
_audit_author_address
Uribe-Romo
;University of Central Florida
United States of America
;
_audit_update_record             
;
2025-05-29 deposited with the CCDC.	2025-06-17 downloaded from the CCDC.
;
_gsas_GSASII_version             5800
_pd_block_id                     
2025-05-28T17:51|B1|Uribe-Romo|PanalyticalEmpyrean
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2025-05-28T17:51

#=============================================================================
# 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_details     ?
# consider updating based on how you treat H atom positions in your refinement:
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

_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                  ? # use ICDD colour descriptions

_refine_ls_weighting_scheme      sigma
_pd_proc_info_datetime           2025-05-28T17:51
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_goodness_of_fit_all   2.419
_refine_ls_shift/su_max          0.4789
_refine_ls_shift/su_mean         0.0483
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs         0.10086

# Standard version of Phase_Template template follows
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        PIZOF-2-PNA
_chemical_name_common            ?
_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_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS-II



# phase info for a4_fd-3m_model follows
_pd_phase_name                   a4_fd-3m_model
_cell_length_a                   39.925(15)
_cell_length_b                   39.925
_cell_length_c                   39.925
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6.364(7)
_exptl_crystal_density_diffrn    0.8270
_symmetry_cell_setting           cubic
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 1/4+x,1/4+y,-z
5 -z,1/4+x,1/4+y
6 1/4+y,-z,1/4+x
7 1/4-z,1/2+x,3/4-y
8 3/4-y,1/4-z,1/2+x
9 1/2+y,1/4-z,3/4-x
10 3/4-x,1/2+y,1/4-z
11 1/4-z,3/4-x,1/2+y
12 1/2+x,3/4-y,1/4-z
13 y,x,z
14 z,y,x
15 x,z,y
16 1/4+y,1/4+x,-z
17 -z,1/4+y,1/4+x
18 1/4+x,-z,1/4+y
19 1/4-z,1/2+y,3/4-x
20 3/4-x,1/4-z,1/2+y
21 1/2+x,1/4-z,3/4-y
22 3/4-y,1/2+x,1/4-z
23 1/4-z,3/4-y,1/2+x
24 1/2+y,3/4-x,1/4-z
25 -x,-y,-z
26 -z,-x,-y
27 -y,-z,-x
28 3/4-x,3/4-y,z
29 z,3/4-x,3/4-y
30 3/4-y,z,3/4-x
31 3/4+z,1/2-x,1/4+y
32 1/4+y,3/4+z,1/2-x
33 1/2-y,3/4+z,1/4+x
34 1/4+x,1/2-y,3/4+z
35 3/4+z,1/4+x,1/2-y
36 1/2-x,1/4+y,3/4+z
37 -y,-x,-z
38 -z,-y,-x
39 -x,-z,-y
40 3/4-y,3/4-x,z
41 z,3/4-y,3/4-x
42 3/4-x,z,3/4-y
43 3/4+z,1/2-y,1/4+x
44 1/4+x,3/4+z,1/2-y
45 1/2-x,3/4+z,1/4+y
46 1/4+y,1/2-x,3/4+z
47 3/4+z,1/4+y,1/2-x
48 1/2-y,1/4+x,3/4+z
49 x,1/2+y,1/2+z
50 z,1/2+x,1/2+y
51 y,1/2+z,1/2+x
52 1/4+x,3/4+y,1/2-z
53 -z,3/4+x,3/4+y
54 1/4+y,1/2-z,3/4+x
55 1/4-z,x,1/4-y
56 3/4-y,3/4-z,x
57 1/2+y,3/4-z,1/4-x
58 3/4-x,y,3/4-z
59 1/4-z,1/4-x,y
60 1/2+x,1/4-y,3/4-z
61 y,1/2+x,1/2+z
62 z,1/2+y,1/2+x
63 x,1/2+z,1/2+y
64 1/4+y,3/4+x,1/2-z
65 -z,3/4+y,3/4+x
66 1/4+x,1/2-z,3/4+y
67 1/4-z,y,1/4-x
68 3/4-x,3/4-z,y
69 1/2+x,3/4-z,1/4-y
70 3/4-y,x,3/4-z
71 1/4-z,1/4-y,x
72 1/2+y,1/4-x,3/4-z
73 -x,1/2-y,1/2-z
74 -z,1/2-x,1/2-y
75 -y,1/2-z,1/2-x
76 3/4-x,1/4-y,1/2+z
77 z,1/4-x,1/4-y
78 3/4-y,1/2+z,1/4-x
79 3/4+z,-x,3/4+y
80 1/4+y,1/4+z,-x
81 1/2-y,1/4+z,3/4+x
82 1/4+x,-y,1/4+z
83 3/4+z,3/4+x,-y
84 1/2-x,3/4+y,1/4+z
85 -y,1/2-x,1/2-z
86 -z,1/2-y,1/2-x
87 -x,1/2-z,1/2-y
88 3/4-y,1/4-x,1/2+z
89 z,1/4-y,1/4-x
90 3/4-x,1/2+z,1/4-y
91 3/4+z,-y,3/4+x
92 1/4+x,1/4+z,-y
93 1/2-x,1/4+z,3/4+y
94 1/4+y,-x,1/4+z
95 3/4+z,3/4+y,-x
96 1/2-y,3/4+x,1/4+z
97 1/2+x,y,1/2+z
98 1/2+z,x,1/2+y
99 1/2+y,z,1/2+x
100 3/4+x,1/4+y,1/2-z
101 1/2-z,1/4+x,3/4+y
102 3/4+y,-z,3/4+x
103 3/4-z,1/2+x,1/4-y
104 1/4-y,1/4-z,x
105 y,1/4-z,1/4-x
106 1/4-x,1/2+y,3/4-z
107 3/4-z,3/4-x,y
108 x,3/4-y,3/4-z
109 1/2+y,x,1/2+z
110 1/2+z,y,1/2+x
111 1/2+x,z,1/2+y
112 3/4+y,1/4+x,1/2-z
113 1/2-z,1/4+y,3/4+x
114 3/4+x,-z,3/4+y
115 3/4-z,1/2+y,1/4-x
116 1/4-x,1/4-z,y
117 x,1/4-z,1/4-y
118 1/4-y,1/2+x,3/4-z
119 3/4-z,3/4-y,x
120 y,3/4-x,3/4-z
121 1/2-x,-y,1/2-z
122 1/2-z,-x,1/2-y
123 1/2-y,-z,1/2-x
124 1/4-x,3/4-y,1/2+z
125 1/2+z,3/4-x,1/4-y
126 1/4-y,z,1/4-x
127 1/4+z,1/2-x,3/4+y
128 3/4+y,3/4+z,-x
129 -y,3/4+z,3/4+x
130 3/4+x,1/2-y,1/4+z
131 1/4+z,1/4+x,-y
132 -x,1/4+y,1/4+z
133 1/2-y,-x,1/2-z
134 1/2-z,-y,1/2-x
135 1/2-x,-z,1/2-y
136 1/4-y,3/4-x,1/2+z
137 1/2+z,3/4-y,1/4-x
138 1/4-x,z,1/4-y
139 1/4+z,1/2-y,3/4+x
140 3/4+x,3/4+z,-y
141 -x,3/4+z,3/4+y
142 3/4+y,1/2-x,1/4+z
143 1/4+z,1/4+y,-x
144 -y,1/4+x,1/4+z
145 1/2+x,1/2+y,z
146 1/2+z,1/2+x,y
147 1/2+y,1/2+z,x
148 3/4+x,3/4+y,-z
149 1/2-z,3/4+x,1/4+y
150 3/4+y,1/2-z,1/4+x
151 3/4-z,x,3/4-y
152 1/4-y,3/4-z,1/2+x
153 y,3/4-z,3/4-x
154 1/4-x,y,1/4-z
155 3/4-z,1/4-x,1/2+y
156 x,1/4-y,1/4-z
157 1/2+y,1/2+x,z
158 1/2+z,1/2+y,x
159 1/2+x,1/2+z,y
160 3/4+y,3/4+x,-z
161 1/2-z,3/4+y,1/4+x
162 3/4+x,1/2-z,1/4+y
163 3/4-z,y,3/4-x
164 1/4-x,3/4-z,1/2+y
165 x,3/4-z,3/4-y
166 1/4-y,x,1/4-z
167 3/4-z,1/4-y,1/2+x
168 y,1/4-x,1/4-z
169 1/2-x,1/2-y,-z
170 1/2-z,1/2-x,-y
171 1/2-y,1/2-z,-x
172 1/4-x,1/4-y,z
173 1/2+z,1/4-x,3/4-y
174 1/4-y,1/2+z,3/4-x
175 1/4+z,-x,1/4+y
176 3/4+y,1/4+z,1/2-x
177 -y,1/4+z,1/4+x
178 3/4+x,-y,3/4+z
179 1/4+z,3/4+x,1/2-y
180 -x,3/4+y,3/4+z
181 1/2-y,1/2-x,-z
182 1/2-z,1/2-y,-x
183 1/2-x,1/2-z,-y
184 1/4-y,1/4-x,z
185 1/2+z,1/4-y,3/4-x
186 1/4-x,1/2+z,3/4-y
187 1/4+z,-y,1/4+x
188 3/4+x,1/4+z,1/2-y
189 -x,1/4+z,1/4+y
190 3/4+y,-x,3/4+z
191 1/4+z,3/4+y,1/2-x
192 -y,3/4+x,3/4+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
O1 O 0.91909 0.45958 0.37478 1.0000 Uiso 0.1778 192
C2 C 0.62337 0.53220 0.26053 1.0000 Uiso 0.0881 192
C3 C 0.62254 0.50729 0.28537 1.0000 Uiso 0.9400 192
C4 C 0.62251 0.40913 0.38407 1.0000 Uiso 0.0427 192
N5 N 0.62136 0.35766 0.30431 0.5000 Uiso 0.0687 192
O6 O -0.33903 1.29138 0.89749 0.1250 Uiso 1.0000 192
O7 O -0.46941 2.37801 0.63470 0.1250 Uiso 1.0000 192
O8 O 1.32426 -0.37023 -0.04289 0.1250 Uiso 1.0000 192
O9 O 0.39578 0.65036 0.46587 0.1250 Uiso 1.0000 192
O10 O 0.13152 0.70878 0.22670 0.9916 Uiso 1.0000 192
C11 C 0.19997 0.55003 0.62452 1.0000 Uiso 0.4296 96
Zr12 Zr 0.87500 0.43196 0.37500 1.0000 Uiso 0.4901 48
O13 O 0.84159 0.34159 0.34159 1.0000 Uiso 0.2728 32
C14 C 0.62213 0.47336 0.27664 1.0000 Uiso 0.0702 96
C15 C 0.62167 0.44760 0.30240 1.0000 Uiso 0.1703 96
C16 C 0.62163 0.42605 0.32395 1.0000 Uiso 0.8203 96
C17 C 0.62210 0.40010 0.34990 1.0000 Uiso 0.6676 96
C18 C 0.62384 0.52363 0.22637 1.0000 Uiso 0.2116 96
O19 O 0.27250 0.77250 1.25831 1.2218 Uiso 0.2392 96
O20 O 0.30151 0.07215 0.07215 1.0293 Uiso 0.3645 96
O21 O 0.15592 0.65592 0.59408 1.0000 Uiso 0.3954 32

loop_
_atom_type_symbol
_atom_type_number_in_cell
_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_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
C 1152 2.31 1.02 1.5886 0.865 20.8439 10.2075 0.5687 51.6512 0.2156 0.6648
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.018 0.009
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
N 96 12.2126 3.1322 2.0125 1.1663 0.0057 9.8933 28.9975 0.5826 -11.529 0.936
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.031 0.018
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
O 758.493 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508
0.5805
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.049 0.032
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
Zr 48 17.8765 10.948 5.4173 3.6572 1.2762 11.916 0.1176 87.6627 2.0693 0.716
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
-0.187 2.244
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            32
_chemical_formula_sum            'C36 N3 O23.703 Zr1.5'
_chemical_formula_weight         990.47

# 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
O1 C11 1.29125 1_555 48_654 yes
O1 Zr12 2.0772 1_555 1_555 yes
C2 C3 1.4049 1_555 1_555 yes
C2 C18 1.40623 1_555 1_555 yes
C3 C2 1.4049 1_555 1_555 yes
C3 C14 1.39888 1_555 1_555 yes
C4 C4 1.41495 1_555 15_555 yes
C4 N5 1.49724 1_555 165_555 yes
C4 C17 1.41117 1_555 1_555 yes
N5 C4 1.49724 1_555 165_555 yes
N5 O6 1.40531 1_555 116_564 yes
N5 O8 1.41001 1_555 166_545 yes
N5 O9 1.41724 1_555 120_555 yes
O6 N5 1.40531 1_555 138_566 yes
O6 O8 1.6815 1_555 105_567 yes
O8 N5 1.41001 1_555 168_655 yes
O8 O6 1.6815 1_555 55_756 yes
O8 O8 1.77123 1_555 67_656 yes
O8 O9 1.7321 1_555 76_654 yes
O9 N5 1.41724 1_555 70_555 yes
O9 O8 1.7321 1_555 76_655 yes
O10 O10 1.01197 1_555 63_554 yes
C11 O1 1.29125 1_555 82_465 yes
C11 O1 1.29125 1_555 142_465 yes
C11 C18 1.49086 1_555 14_555 yes
Zr12 O1 2.0772 1_555 1_555 yes
Zr12 O1 2.0772 1_555 58_655 yes
Zr12 O1 2.0772 1_555 67_656 yes
Zr12 O1 2.0772 1_555 110_554 yes
Zr12 O13 2.10775 1_555 23_654 yes
Zr12 O13 2.10775 1_555 57_556 yes
Zr12 O21 2.03194 1_555 6_565 yes
Zr12 O21 2.03194 1_555 39_666 yes
O13 Zr12 2.10775 1_555 7_645 yes
O13 Zr12 2.10775 1_555 23_654 yes
O13 Zr12 2.10775 1_555 118_645 yes
C14 C3 1.39888 1_555 1_555 yes
C14 C3 1.39888 1_555 165_555 yes
C14 C15 1.45459 1_555 1_555 yes
C15 C14 1.45459 1_555 1_555 yes
C15 C16 1.21677 1_555 1_555 yes
C16 C15 1.21677 1_555 1_555 yes
C16 C17 1.46533 1_555 1_555 yes
C17 C4 1.41117 1_555 1_555 yes
C17 C4 1.41117 1_555 165_555 yes
C17 C16 1.46533 1_555 1_555 yes
C18 C2 1.40623 1_555 1_555 yes
C18 C2 1.40623 1_555 165_555 yes
C18 C11 1.49086 1_555 14_555 yes
O19 O19 0.80128 1_555 14_456 yes
O19 O19 0.80128 1_555 63_545 yes
O21 Zr12 2.03194 1_555 4_456 yes
O21 Zr12 2.03194 1_555 39_666 yes
O21 Zr12 2.03194 1_555 102_464 yes

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
C11 O1 Zr12 130.649 48_654 1_555 1_555 yes
C3 C2 C18 120.844 1_555 1_555 1_555 yes
C2 C3 C14 120.658 1_555 1_555 1_555 yes
C4 C4 N5 122.237 15_555 1_555 165_555 yes
C4 C4 C17 120.195 15_555 1_555 1_555 yes
N5 C4 C17 117.51 165_555 1_555 1_555 yes
C4 N5 O6 114.743 165_555 1_555 116_564 yes
C4 N5 O8 121.654 165_555 1_555 166_545 yes
O6 N5 O8 73.349 116_564 1_555 166_545 yes
C4 N5 O9 123.404 165_555 1_555 120_555 yes
O6 N5 O9 121.828 116_564 1_555 120_555 yes
O8 N5 O9 75.562 166_545 1_555 120_555 yes
O1 C11 O1 124.566 82_465 1_555 142_465 yes
O1 C11 C18 117.717 82_465 1_555 14_555 yes
O1 C11 C18 117.717 142_465 1_555 14_555 yes
O1 Zr12 O1 115.871 1_555 1_555 58_655 yes
O1 Zr12 O1 73.202 1_555 1_555 67_656 yes
O1 Zr12 O1 74.058 58_655 1_555 67_656 yes
O1 Zr12 O1 74.058 1_555 1_555 110_554 yes
O1 Zr12 O1 73.202 58_655 1_555 110_554 yes
O1 Zr12 O1 115.871 67_656 1_555 110_554 yes
O1 Zr12 O13 72.412 1_555 1_555 23_654 yes
O1 Zr12 O13 140.877 58_655 1_555 23_654 yes
O1 Zr12 O13 72.412 67_656 1_555 23_654 yes
O1 Zr12 O13 140.877 110_554 1_555 23_654 yes
O1 Zr12 O13 140.877 1_555 1_555 57_556 yes
O1 Zr12 O13 72.412 58_655 1_555 57_556 yes
O1 Zr12 O13 140.877 67_656 1_555 57_556 yes
O1 Zr12 O13 72.412 110_554 1_555 57_556 yes
O13 Zr12 O13 127.014 23_654 1_555 57_556 yes
O1 Zr12 O21 76.074 1_555 1_555 6_565 yes
O1 Zr12 O21 141.62 58_655 1_555 6_565 yes
O1 Zr12 O21 141.62 67_656 1_555 6_565 yes
O1 Zr12 O21 76.074 110_554 1_555 6_565 yes
O13 Zr12 O21 76.806 23_654 1_555 6_565 yes
O13 Zr12 O21 76.806 57_556 1_555 6_565 yes
O1 Zr12 O21 141.62 1_555 1_555 39_666 yes
O1 Zr12 O21 76.074 58_655 1_555 39_666 yes
O1 Zr12 O21 76.074 67_656 1_555 39_666 yes
O1 Zr12 O21 141.62 110_554 1_555 39_666 yes
O13 Zr12 O21 76.806 23_654 1_555 39_666 yes
O13 Zr12 O21 76.806 57_556 1_555 39_666 yes
O21 Zr12 O21 118.452 6_565 1_555 39_666 yes
Zr12 O13 Zr12 99.446 7_645 1_555 23_654 yes
Zr12 O13 Zr12 99.446 7_645 1_555 118_645 yes
Zr12 O13 Zr12 99.446 23_654 1_555 118_645 yes
C3 C14 C3 118.845 1_555 1_555 165_555 yes
C3 C14 C15 120.576 1_555 1_555 1_555 yes
C3 C14 C15 120.576 165_555 1_555 1_555 yes
C14 C15 C16 179.352 1_555 1_555 1_555 yes
C15 C16 C17 179.191 1_555 1_555 1_555 yes
C4 C17 C4 119.593 1_555 1_555 165_555 yes
C4 C17 C16 120.202 1_555 1_555 1_555 yes
C4 C17 C16 120.202 165_555 1_555 1_555 yes
C2 C18 C2 118.15 1_555 1_555 165_555 yes
C2 C18 C11 120.924 1_555 1_555 14_555 yes
C2 C18 C11 120.924 165_555 1_555 14_555 yes
O19 O19 O19 60 14_456 1_555 63_545 yes
Zr12 O21 Zr12 104.631 4_456 1_555 39_666 yes
Zr12 O21 Zr12 104.631 4_456 1_555 102_464 yes
Zr12 O21 Zr12 104.631 39_666 1_555 102_464 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 2
    Coefficients:  
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    397.725, -62.828, 11.970, 12.953, -6.064, 0.002, 

;

# Standard version of Instrument_Template template follows
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# 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_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  ?
_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'


_diffrn_radiation_type           'Cu K\a~1,2~'
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_wavelength_id
1.54051 1.0 1
1.54433 0.5000 2
_refine_ls_R_F_factor            0.20546
_refine_ls_R_Fsqd_factor         0.22439
_pd_proc_ls_prof_R_factor        0.08116
_pd_proc_ls_prof_wR_factor       0.10086
_gsas_proc_ls_prof_R_B_factor    0.09512
_gsas_proc_ls_prof_wR_B_factor   0.11016
_pd_proc_ls_prof_wR_expected     0.04219
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.7000
_pd_proc_ls_background_function  
;
Background function: "chebyschev-1" function with 8 terms:
    421(3), -213(5), 61(4), 41(4), -111(4), 31(4), 29(4), -43(4), 
;
_diffrn_ambient_temperature      294.15
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             83
_reflns_limit_h_min              1
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              0
_reflns_limit_l_max              7
_reflns_d_resolution_low         23.051
_reflns_d_resolution_high        2.984

# POWDER DATA TABLE
_pd_meas_2theta_range_min        2.00027
_pd_meas_2theta_range_max        29.97493
_pd_meas_2theta_range_inc        0.05013
_pd_proc_2theta_range_min        1.99943
_pd_proc_2theta_range_max        29.97409
_pd_proc_2theta_range_inc        0.05013
_pd_proc_number_of_points        559

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
769 602.97535 584.29028 0.00130039
711 601.71623 582.00545 0.00140647
711 600.90782 580.09195 0.00140647
588 600.55387 578.53492 0.00170068
621 600.65188 577.31981 0.001610306
638 601.20157 576.43241 0.001567398
638 602.20526 575.85877 0.001567398
631 603.66832 575.58528 0.001584786
601 605.59975 575.59862 0.001663894
594 608.0129 575.88575 0.001683502
581 610.92641 576.43394 0.00172117
598 614.36534 577.23074 0.001672241
534 618.36429 578.26396 0.001872659
612 622.96375 579.52173 0.001633987
602 628.21909 580.99242 0.00166113
629 634.20221 582.66469 0.001589825
593 641.00471 584.52746 0.001686341
539 648.74443 586.56992 0.001855288
607 657.57439 588.78151 0.001647446
633 667.69426 591.15194 0.001579779
586 679.36739 593.67116 0.001706485
643 692.94463 596.32937 0.00155521
643 708.9005 599.11704 0.00155521
694 727.8868 602.02484 0.001440922
751 750.81563 605.04372 0.001331558
751 778.99221 608.16485 0.001331558
824 814.33101 611.37962 0.001213592
847 859.72571 614.67966 0.001180638
1001 919.70093 618.05683 0.000999001
1107 1001.63031 621.5032 0.000903342
1367 1118.18763 625.01107 0.000731529
1629 1293.34573 628.57295 0.000613874
2019 1581.40892 632.18155 0.000495295
2529 2125.46598 635.82983 0.000395413
3826 3261.52433 639.5109 0.00026137
5284 5497.38833 643.21811 0.000189251
7850 8727.74274 646.94499 0.000127389
10669 9757.51188 650.6853 0.000093729
7517 6897.1638 654.43294 0.000133032
3718 4103.55541 658.18205 0.000268962
2189 2550.69003 661.92692 0.00045683
1595 1808.67225 665.66204 0.000626959
1192 1441.68175 669.3821 0.000838926
1046 1234.10499 673.08193 0.000956023
1018 1103.15981 676.75656 0.000982318
932 1015.32949 680.40119 0.001072961
882 954.0813 684.01118 0.001133787
913 910.11186 687.58207 0.00109529
836 877.82821 691.10955 0.001196172
810 853.71028 694.58948 0.001234568
899 835.45897 698.01788 0.001112347
813 821.52338 701.39091 0.001230012
820 810.82807 704.7049 0.001219512
841 802.60887 707.95633 0.001189061
759 796.31154 711.14181 0.001317523
809 791.52688 714.25811 0.001236094
825 787.94779 717.30214 0.001212121
752 785.34824 720.27094 0.001329787
719 783.5384 723.16171 0.001390821
812 782.37988 725.97175 0.001231527
779 781.76902 728.69853 0.001283697
773 781.6231 731.33961 0.001293661
743 781.87901 733.8927 0.001345895
821 782.49018 736.35565 0.001218027
721 783.42436 738.72639 0.001386963
781 784.66259 741.00301 0.00128041
796 786.19885 743.18369 0.001256281
795 788.04502 745.26674 0.001257862
757 790.21616 747.25058 0.001321004
795 792.75844 749.13373 0.001257862
768 795.73819 750.91482 0.001302083
756 799.25421 752.59261 0.001322751
769 803.45112 754.16594 0.00130039
724 808.54024 755.63375 0.001381215
798 814.83417 756.99508 0.001253133
825 822.80428 758.24909 0.001212121
798 833.18163 759.395 0.001253133
816 847.14081 760.43215 0.00122549
821 866.6543 761.35996 0.001218027
878 895.26316 762.17794 0.001138952
949 940.22324 762.88568 0.001053741
1044 1019.74873 763.48287 0.000957854
1184 1182.00346 763.96926 0.000844595
1530 1524.20215 764.34469 0.000653595
1936 2132.4101 764.6091 0.000516529
2561 2681.70339 764.76248 0.000390472
2655 2359.62513 764.80489 0.000376648
1954 1694.38465 764.7365 0.000511771
1209 1270.00752 764.5575 0.00082713
1087 1063.0757 764.2682 0.000919963
965 965.22188 763.86893 0.001036269
1030 913.23221 763.36013 0.000970874
1033 881.95009 762.74227 0.000968054
952 861.88173 762.01589 0.00105042
1024 848.76801 761.1816 0.000976562
1010 840.42482 760.24007 0.000990099
1026 835.73326 759.192 0.000974659
985 834.241 758.03818 0.001015228
1001 836.02654 756.77944 0.000999001
1002 841.74406 755.41664 0.000998004
1009 852.88809 753.95073 0.00099108
988 872.53454 752.38267 0.001012146
1031 907.74806 750.7135 0.000969932
1106 977.55315 748.94429 0.000904159
1220 1129.48983 747.07614 0.000819672
1528 1442.13981 745.11022 0.00065445
1801 1915.1218 743.04772 0.000555247
2013 2084.96839 740.88989 0.000496771
1657 1672.65085 738.63799 0.0006035
1320 1270.39504 736.29333 0.000757576
1038 1066.19604 733.85727 0.000963391
1057 1005.73349 731.33119 0.000946074
994 1038.42105 728.71649 0.001006036
999 1096.28722 726.01461 0.001001001
1001 1040.64891 723.22705 0.000999001
881 923.77594 720.35529 0.001135074
885 843.96667 717.40086 0.001129944
928 801.12363 714.36531 0.001077586
868 777.62351 711.25024 0.001152074
825 762.69044 708.05723 0.001212121
821 751.88497 704.78791 0.001218027
863 743.4706 701.44393 0.001158749
810 736.64129 698.02695 0.001234568
806 730.97292 694.53866 0.001240695
805 726.2459 690.98075 0.001242236
789 722.37734 687.35494 0.001267427
712 719.38548 683.66295 0.001404494
783 717.40584 679.90655 0.001277139
790 716.7234 676.08748 0.001265823
742 717.85092 672.20751 0.001347709
761 721.70079 668.26843 0.00131406
748 729.97167 664.27202 0.001336898
698 746.27986 660.22008 0.001432665
754 780.04815 656.11442 0.00132626
907 856.27965 651.95685 0.001102536
1058 1022.99996 647.7492 0.00094518
1390 1308.68397 643.49328 0.000719424
1560 1500.30966 639.19092 0.000641026
1370 1289.04453 634.84396 0.000729927
941 997.66781 630.45422 0.001062699
731 825.31182 626.02354 0.001367989
741 741.68629 621.55375 0.001349528
638 699.47566 617.04669 0.001567398
630 674.36022 612.50419 0.001587302
615 657.21593 607.92808 0.001626016
590 644.56111 603.32018 0.001694915
626 634.82988 598.68233 0.001597444
582 627.32523 594.01633 0.001718213
573 621.99801 589.324 0.001745201
575 619.83123 584.60716 0.00173913
601 624.07093 579.86759 0.001663894
643 640.89078 575.1071 0.00155521
726 672.38519 570.32746 0.00137741
720 686.37029 565.53046 0.001388889
717 650.87948 560.71786 0.0013947
588 610.47495 555.89142 0.00170068
583 585.46877 551.05289 0.001715266
559 571.03349 546.20399 0.001788909
586 561.42615 541.34646 0.001706485
546 553.85307 536.48199 0.001831502
480 547.28157 531.6123 0.002083333
516 541.30817 526.73906 0.001937984
498 535.74288 521.86395 0.002008032
500 530.48932 516.98861 0.002
465 525.50282 512.11468 0.002150538
498 520.77386 507.2438 0.002008032
441 516.32284 502.37756 0.002267574
475 512.20313 497.51755 0.002105263
460 508.51379 492.66536 0.002173913
459 505.42723 487.82253 0.002178649
452 503.2451 482.9906 0.002212389
423 502.5336 478.17109 0.002364066
514 504.53541 473.36551 0.001945525
442 512.59024 468.57532 0.002262443
533 535.38891 463.802 0.001876173
613 588.21678 459.04698 0.001631321
731 673.46878 454.31169 0.001367989
802 707.81188 449.59751 0.001246883
735 629.5462 444.90584 0.001360544
547 546.04009 440.23803 0.001828154
490 498.94762 435.59541 0.002040816
419 476.04169 430.97929 0.002386635
431 464.4295 426.39098 0.002320186
421 458.37083 421.83172 0.002375297
409 456.41658 417.30278 0.002444988
415 459.37958 412.80537 0.002409639
437 471.3126 408.34069 0.00228833
477 504.09864 403.90992 0.002096436
520 581.16555 399.5142 0.001923077
705 715.93002 395.15467 0.00141844
796 803.73257 390.83243 0.001256281
663 701.5574 386.54855 0.001508296
547 559.25237 382.30409 0.001828154
441 473.982 378.10008 0.002267574
373 431.92529 373.93753 0.002680965
381 409.90834 369.8174 0.002624672
370 396.09445 365.74067 0.002702703
355 386.09508 361.70825 0.002816901
349 378.23852 357.72104 0.00286533
301 371.74799 353.77994 0.003322259
317 366.2189 349.88578 0.003154574
325 361.4441 346.0394 0.003076923
367 357.34505 342.2416 0.002724796
301 353.95679 338.49315 0.003322259
318 351.4455 334.7948 0.003144654
344 350.23128 331.14728 0.002906977
326 351.40625 327.55127 0.003067485
347 358.09253 324.00746 0.002881844
383 377.68038 320.51649 0.002610966
430 419.76329 317.07898 0.002325581
511 470.66827 313.69552 0.001956947
572 461.01258 310.36669 0.001748252
481 401.79736 307.09301 0.002079002
345 356.3274 303.87501 0.002898551
322 332.24021 300.71318 0.00310559
346 319.84269 297.60798 0.002890173
304 312.51425 294.55985 0.003289474
307 307.70853 291.56921 0.003257329
334 304.97866 288.63643 0.002994012
292 305.37239 285.76189 0.003424658
333 311.45194 282.94592 0.003003003
424 324.31615 280.18883 0.002358491
383 330.88183 277.4909 0.002610966
337 316.55759 274.8524 0.002967359
343 298.86301 272.27356 0.002915452
319 288.15879 269.75459 0.003134796
317 281.61497 267.29568 0.003154574
289 276.20916 264.89699 0.003460208
272 271.88826 262.55866 0.003676471
296 268.54466 260.28079 0.003378378
261 265.84089 258.06349 0.003831418
297 263.5635 255.90681 0.003367003
271 261.63993 253.81079 0.003690037
252 260.09199 251.77545 0.003968254
258 259.02962 249.80079 0.003875969
260 258.71844 247.88677 0.003846154
273 259.88959 246.03334 0.003663004
283 264.58559 244.24044 0.003533569
256 276.96722 242.50795 0.00390625
263 300.07279 240.83576 0.003802281
250 317.8977 239.22374 0.004
259 302.76442 237.6717 0.003861004
249 276.4556 236.17947 0.004016064
271 259.96501 234.74685 0.003690037
230 252.44348 233.37359 0.004347826
254 249.83236 232.05946 0.003937008
269 250.49303 230.80419 0.003717472
283 255.74243 229.60747 0.003533569
257 270.51838 228.46901 0.003891051
316 301.45756 227.38847 0.003164557
318 338.94222 226.3655 0.003144654
339 335.84283 225.39974 0.002949853
296 298.57661 224.49079 0.003378378
306 270.72508 223.63825 0.003267974
247 256.21743 222.84169 0.004048583
270 246.1854 222.10067 0.003703704
270 239.44663 221.41473 0.003703704
250 235.77413 220.78339 0.004
247 234.11152 220.20615 0.004048583
261 233.76575 219.68251 0.003831418
235 234.5587 219.21193 0.004255319
279 236.73589 218.79386 0.003584229
269 241.13586 218.42775 0.003717472
276 250.2324 218.11302 0.003623188
302 270.85147 217.84907 0.003311258
327 315.73462 217.63531 0.003058104
429 389.6733 217.4711 0.002331002
423 433.13581 217.35582 0.002364066
411 382.97085 217.28881 0.00243309
320 312.09992 217.26941 0.003125
311 270.28836 217.29694 0.003215434
272 251.9421 217.37072 0.003676471
273 245.41985 217.49004 0.003663004
250 245.98805 217.65419 0.004
230 255.16029 217.86245 0.004347826
257 276.85891 218.11408 0.003891051
246 303.16783 218.40833 0.004065041
249 300.20713 218.74444 0.004016064
261 272.23023 219.12165 0.003831418
256 249.73776 219.53917 0.00390625
270 238.41172 219.99623 0.003703704
273 233.47581 220.49202 0.003663004
250 231.28301 221.02573 0.004
262 230.2987 221.59657 0.003816794
248 229.9909 222.20369 0.004032258
250 230.16543 222.84628 0.004
243 230.77907 223.52349 0.004115226
255 231.94038 224.23449 0.003921569
251 234.11714 224.97842 0.003984064
255 238.57415 225.75443 0.003921569
279 247.25983 226.56166 0.003584229
314 259.21861 227.39923 0.003184713
282 262.71402 228.26629 0.003546099
271 254.06848 229.16195 0.003690037
260 245.26871 230.08533 0.003846154
289 240.9918 231.03554 0.003460208
236 239.8207 232.01171 0.004237288
273 240.30205 233.01294 0.003663004
250 242.11111 234.03834 0.004
291 245.54376 235.08701 0.003436426
285 249.74874 236.15805 0.003508772
330 250.85824 237.25058 0.003030303
279 248.95742 238.36368 0.003584229
296 247.58277 239.49646 0.003378378
275 247.66863 240.64801 0.003636364
240 248.73031 241.81745 0.004166667
252 250.37888 243.00386 0.003968254
254 252.52352 244.20635 0.003937008
272 255.28406 245.42403 0.003676471
233 258.99799 246.65599 0.004291845
259 264.51041 247.90134 0.003861004
288 274.27657 249.15919 0.003472222
304 294.58696 250.42865 0.003289474
329 335.1769 251.70885 0.003039514
402 392.55816 252.99888 0.002487562
377 411.13455 254.29788 0.00265252
399 368.09306 255.60497 0.002506266
263 319.56977 256.91928 0.003802281
293 292.73425 258.23995 0.003412969
296 281.64872 259.56612 0.003378378
274 278.25982 260.89693 0.003649635
288 279.16628 262.23154 0.003472222
287 283.27787 263.5691 0.003484321
291 287.11183 264.90878 0.003436426
286 287.16273 266.24976 0.003496503
305 286.60577 267.59121 0.003278689
298 285.79051 268.93232 0.003355705
283 283.51733 270.27228 0.003533569
259 281.87383 271.6103 0.003861004
298 281.89393 272.9456 0.003355705
238 283.23046 274.27738 0.004201681
286 285.637 275.60489 0.003496503
291 289.53312 276.92737 0.003436426
282 296.76586 278.24406 0.003546099
283 311.6665 279.55423 0.003533569
279 338.97923 280.85714 0.003584229
294 368.87624 282.15208 0.003401361
298 367.34396 283.43835 0.003355705
264 340.08777 284.71525 0.003787879
260 316.97377 285.98208 0.003846154
256 305.76182 287.2382 0.00390625
265 301.99869 288.48292 0.003773585
262 302.05266 289.71561 0.003816794
340 304.69437 290.93564 0.002941176
330 309.07092 292.14238 0.003030303
341 314.06639 293.33523 0.002932551
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