# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_PIZOF-2_F_F4132_fcu-c
_database_code_depnum_ccdc_archive 'CCDC 2330482'
loop_
_audit_author_name
_audit_author_address
'Jacob Furst'
;University of Central Florida
United States of America
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_PIZOF-2_F_F4132_fcu-c 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: We reached the end of the Rietveld refinement
;
_vrf_PLAT075_PIZOF-2_F_F4132_fcu-c 
;
PROBLEM: Occupancy      1.428 Greater Than 1.0 for ......          O21
RESPONSE: This is a solvent atom
;
_vrf_PLAT080_PIZOF-2_F_F4132_fcu-c 
;
PROBLEM: Maximum Shift/Error ............................       1.52 Why ?
RESPONSE: Additional refinement errors didn't change this value
;
_vrf_PLAT197_PIZOF-2_F_F4132_fcu-c 
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: 293.15
;
_vrf_PLAT241_PIZOF-2_F_F4132_fcu-c 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C7 Check
RESPONSE: Data refined from powders
;
_vrf_PLAT242_PIZOF-2_F_F4132_fcu-c 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       Zr26 Check
RESPONSE: Data refined from powders
;
_vrf_PLAT602_PIZOF-2_F_F4132_fcu-c 
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE: This crystal is a porous MOF. Vacancies are expected.
;
_vrf_PLAT722_PIZOF-2_F_F4132_fcu-c 
;
PROBLEM: Angle   Calc    99.48(1), Rep      125.32 Dev...      25.84 Degree
RESPONSE: Data refined from powders
;
_vrf_PLAT242_PIZOF-2_F_F4132_fcu-c_2 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         O1 Check
RESPONSE: Data refined from powders
;
# Added during the CSD deposition process: Thursday 01 February 2024 08:57 PM
# end Validation Reply Form



_refine_ls_R_I_factor            5.08
#Added by publCIF




_refine_ls_structure_factor_coef ?
#Added by publCIF




_computing_cell_refinement       ?
# publcif _publ_body_element loop end
_gsas_GSASII_version             5479
_pd_block_id                     
2023-06-15T09:48|M-3|FurstJacob|PanalyticalEmpyrean
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2023-06-15T09:48


#=============================================================================
# 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             293.15

_pd_char_colour                  ? # use ICDD colour descriptions

_pd_proc_info_datetime           2023-06-15T09:48
_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     43
_refine_ls_goodness_of_fit_all   5.082
_refine_ls_shift/su_max          1.5200

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs         0.17600

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

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_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  'F 4d 2 3'

_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 f-pizof-2-f4132 follows
_pd_phase_name                   f-pizof-2-f4132
_cell_length_a                   39.999(5)
_cell_length_b                   39.999
_cell_length_c                   39.999
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     63995(8)
_exptl_crystal_density_diffrn    0.765
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F 41 3 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 3/4-y,3/4+x,1/4+z
5 1/4+z,3/4-y,3/4+x
6 3/4+x,1/4+z,3/4-y
7 -x,1/2-y,1/2+z
8 1/2-z,1/2+x,-y
9 -y,1/2-z,1/2+x
10 1/2+x,-y,1/2-z
11 1/2+z,-x,1/2-y
12 1/2-y,1/2+z,-x
13 1/4+y,3/4-x,3/4+z
14 3/4+z,1/4+y,3/4-x
15 3/4-x,3/4+z,1/4+y
16 1/4-x,1/4-z,1/4-y
17 1/4-y,1/4-x,1/4-z
18 1/4-z,1/4-y,1/4-x
19 1/2+y,-z,1/2-x
20 3/4+y,1/4+x,3/4-z
21 3/4-z,3/4+y,1/4+x
22 1/4+x,3/4-z,3/4+y
23 1/2-x,1/2+y,-z
24 -z,1/2-x,1/2+y
25 x,1/2+y,1/2+z
26 z,1/2+x,1/2+y
27 y,1/2+z,1/2+x
28 3/4-y,1/4+x,3/4+z
29 1/4+z,1/4-y,1/4+x
30 3/4+x,3/4+z,1/4-y
31 -x,-y,z
32 1/2-z,x,1/2-y
33 -y,-z,x
34 1/2+x,1/2-y,-z
35 1/2+z,1/2-x,-y
36 1/2-y,z,1/2-x
37 1/4+y,1/4-x,1/4+z
38 3/4+z,3/4+y,1/4-x
39 3/4-x,1/4+z,3/4+y
40 1/4-x,3/4-z,3/4-y
41 1/4-y,3/4-x,3/4-z
42 1/4-z,3/4-y,3/4-x
43 1/2+y,1/2-z,-x
44 3/4+y,3/4+x,1/4-z
45 3/4-z,1/4+y,3/4+x
46 1/4+x,1/4-z,1/4+y
47 1/2-x,y,1/2-z
48 -z,-x,y
49 1/2+x,y,1/2+z
50 1/2+z,x,1/2+y
51 1/2+y,z,1/2+x
52 1/4-y,3/4+x,3/4+z
53 3/4+z,3/4-y,1/4+x
54 1/4+x,1/4+z,1/4-y
55 1/2-x,1/2-y,z
56 -z,1/2+x,1/2-y
57 1/2-y,1/2-z,x
58 x,-y,-z
59 z,-x,-y
60 -y,1/2+z,1/2-x
61 3/4+y,3/4-x,1/4+z
62 1/4+z,1/4+y,1/4-x
63 1/4-x,3/4+z,3/4+y
64 3/4-x,1/4-z,3/4-y
65 3/4-y,1/4-x,3/4-z
66 3/4-z,1/4-y,3/4-x
67 y,-z,-x
68 1/4+y,1/4+x,1/4-z
69 1/4-z,3/4+y,3/4+x
70 3/4+x,3/4-z,1/4+y
71 -x,1/2+y,1/2-z
72 1/2-z,1/2-x,y
73 1/2+x,1/2+y,z
74 1/2+z,1/2+x,y
75 1/2+y,1/2+z,x
76 1/4-y,1/4+x,1/4+z
77 3/4+z,1/4-y,3/4+x
78 1/4+x,3/4+z,3/4-y
79 1/2-x,-y,1/2+z
80 -z,x,-y
81 1/2-y,-z,1/2+x
82 x,1/2-y,1/2-z
83 z,1/2-x,1/2-y
84 -y,z,-x
85 3/4+y,1/4-x,3/4+z
86 1/4+z,3/4+y,3/4-x
87 1/4-x,1/4+z,1/4+y
88 3/4-x,3/4-z,1/4-y
89 3/4-y,3/4-x,1/4-z
90 3/4-z,3/4-y,1/4-x
91 y,1/2-z,1/2-x
92 1/4+y,3/4+x,3/4-z
93 1/4-z,1/4+y,1/4+x
94 3/4+x,1/4-z,3/4+y
95 -x,y,-z
96 1/2-z,-x,1/2+y

# 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 0.33531 0.21116 0.25085 1.0000 Uiso 0.07(11) 96
C2 C 0.34351 0.11338 0.25961 1.0000 Uiso 0.045(9) 96
C3 C 0.50957 0.03431 0.28181 1.0000 Uiso 0.023(19) 96
C4 C 0.36845 0.08878 0.26545 1.0000 Uiso 0.029(20) 96
C7 C 0.32586 0.17432 0.25208 1.0000 Uiso 0.21(18) 96
C8 C 0.35248 0.14790 0.25622 1.0000 Uiso 0.008(9) 96
C9 C 0.47503 0.02531 0.28121 1.0000 Uiso 0.009(16) 96
C10 C 0.40260 0.09816 0.26798 1.0000 Uiso 0.012(8) 96
C11 C 0.42811 0.07264 0.27353 1.0000 Uiso 0.9(4) 96
C12 C 0.44947 0.05111 0.27757 1.0000 Uiso 0.06(8) 96
C13 C 0.49143 0.59296 0.86292 1.0000 Uiso 0.14(18) 96
C14 C 0.48563 0.61772 0.83809 1.0000 Uiso 0.004(17) 96
C18 C 0.46555 0.49094 0.78191 1.0000 Uiso 0.019(31) 96
F19 F 0.43244 0.48182 0.78226 1.0000 Uiso 0.66(19) 96
O20 O 0.29184 0.83875 0.74873 1.0000 Uiso 0.022(6) 96
O21 O 0.61447 0.41586 0.65623 1.4278 Uiso 0.95(16) 96
O22 O 0.64391 0.68708 0.47495 1.0404 Uiso 0.29(16) 96
O25 O 0.42795 0.43803 0.46139 1.0000 Uiso 0.40(6) 96
Zr26 Zr 0.30851 0.25000 0.25000 1.0000 Uiso 0.052(15) 48
O27 O 0.28224 0.28224 0.21776 1.0000 Uiso 0.14(7) 32
O28 O 0.28187 0.21813 0.21813 1.0000 Uiso 0.38(27) 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://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.018 0.009
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
F 96 3.5392 2.6412 1.517 1.0243 10.2825 4.2944 0.2615 26.1476 0.2776 0.5654
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.073 0.053
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 588.944 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508
0.5805 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.049 0.032
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/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://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py -0.187 2.244
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            32
_chemical_formula_sum            'C36 F3 O18.405 Zr1.5'
_chemical_formula_weight         920.67

# 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 C7 1.52825 1_555 1_555 yes
O1 Zr26 1.89525 1_555 1_555 yes
C2 C4 1.42615 1_555 1_555 yes
C2 C8 1.43871 1_555 1_555 yes
C3 C9 1.43354 1_555 1_555 yes
C3 C18 1.4235 1_555 7_654 yes
C4 C2 1.42615 1_555 1_555 yes
C4 C10 1.42578 1_555 1_555 yes
C7 O1 1.52825 1_555 1_555 yes
C7 C8 1.51525 1_555 1_555 yes
C7 O20 1.46366 1_555 58_566 yes
C8 C2 1.43871 1_555 1_555 yes
C8 C7 1.51525 1_555 1_555 yes
C8 C13 1.44019 1_555 42_655 yes
C9 C3 1.43354 1_555 1_555 yes
C9 C12 1.46571 1_555 1_555 yes
C9 C18 1.43201 1_555 25_544 yes
C10 C4 1.42578 1_555 1_555 yes
C10 C11 1.46605 1_555 1_555 yes
C10 C14 1.42763 1_555 42_655 yes
C11 C10 1.46605 1_555 1_555 yes
C11 C12 1.22864 1_555 1_555 yes
C12 C9 1.46571 1_555 1_555 yes
C12 C11 1.22864 1_555 1_555 yes
C13 C8 1.44019 1_555 90_556 yes
C13 C14 1.42726 1_555 1_555 yes
C14 C10 1.42763 1_555 90_556 yes
C14 C13 1.42726 1_555 1_555 yes
C18 C3 1.4235 1_555 7_655 yes
C18 C9 1.43201 1_555 25_555 yes
C18 F19 1.37919 1_555 1_555 yes
F19 C18 1.37919 1_555 1_555 yes
O20 C7 1.46366 1_555 58_566 yes
O20 Zr26 2.07377 1_555 8_556 yes
O25 O25 1.68702 1_555 2_555 yes
O25 O25 1.68702 1_555 3_555 yes
Zr26 O1 1.89525 1_555 1_555 yes
Zr26 O1 1.89525 1_555 82_555 yes
Zr26 O20 2.07377 1_555 19_465 yes
Zr26 O20 2.07377 1_555 75_445 yes
Zr26 O27 2.11317 1_555 1_555 yes
Zr26 O27 2.11317 1_555 3_555 yes
Zr26 O28 2.10236 1_555 1_555 yes
Zr26 O28 2.10236 1_555 32_555 yes
O27 Zr26 2.11317 1_555 1_555 yes
O27 Zr26 2.11317 1_555 2_555 yes
O27 Zr26 2.11317 1_555 36_555 yes
O28 Zr26 2.10236 1_555 1_555 yes
O28 Zr26 2.10236 1_555 36_555 yes
O28 Zr26 2.10236 1_555 72_555 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
C7 O1 Zr26 131.007 1_555 1_555 1_555 yes
C4 C2 C8 120.474 1_555 1_555 1_555 yes
C9 C3 C18 119.971 1_555 1_555 7_654 yes
C2 C4 C10 120.276 1_555 1_555 1_555 yes
O1 C7 C8 120.409 1_555 1_555 1_555 yes
O1 C7 O20 125.322 1_555 1_555 58_465 yes
C8 C7 O20 114.194 1_555 1_555 58_465 yes
C2 C8 C7 120.556 1_555 1_555 1_555 yes
C2 C8 C13 118.744 1_555 1_555 42_655 yes
C7 C8 C13 120.622 1_555 1_555 42_655 yes
C3 C9 C12 120.068 1_555 1_555 1_555 yes
C3 C9 C18 119.992 1_555 1_555 25_544 yes
C12 C9 C18 119.807 1_555 1_555 25_544 yes
C4 C10 C11 119.884 1_555 1_555 1_555 yes
C4 C10 C14 119.881 1_555 1_555 42_655 yes
C11 C10 C14 120.221 1_555 1_555 42_655 yes
C10 C11 C12 178.824 1_555 1_555 1_555 yes
C9 C12 C11 178.135 1_555 1_555 1_555 yes
C8 C13 C14 120.474 90_556 1_555 1_555 yes
C10 C14 C13 120.147 90_556 1_555 1_555 yes
C3 C18 C9 119.993 7_655 1_555 25_555 yes
C3 C18 F19 119.177 7_655 1_555 1_555 yes
C9 C18 F19 120.825 25_555 1_555 1_555 yes
C7 O20 Zr26 123.151 58_465 1_555 8_556 yes
O1 Zr26 O1 110.787 1_555 1_555 82_455 yes
O1 Zr26 O20 72.681 1_555 1_555 19_465 yes
O1 Zr26 O20 68.445 82_455 1_555 19_465 yes
O1 Zr26 O20 68.445 1_555 1_555 75_445 yes
O1 Zr26 O20 72.681 82_455 1_555 75_445 yes
O20 Zr26 O20 108.319 19_465 1_555 75_445 yes
O1 Zr26 O27 143.007 1_555 1_555 1_555 yes
O1 Zr26 O27 76.599 82_455 1_555 1_555 yes
O20 Zr26 O27 77.332 19_465 1_555 1_555 yes
O20 Zr26 O27 143.496 75_445 1_555 1_555 yes
O1 Zr26 O27 76.599 1_555 1_555 3_555 yes
O1 Zr26 O27 143.007 82_455 1_555 3_555 yes
O20 Zr26 O27 143.496 19_465 1_555 3_555 yes
O20 Zr26 O27 77.332 75_445 1_555 3_555 yes
O27 Zr26 O27 120.115 1_555 1_555 3_555 yes
O1 Zr26 O28 78.409 1_555 1_555 1_555 yes
O1 Zr26 O28 141.163 82_455 1_555 1_555 yes
O20 Zr26 O28 79.613 19_465 1_555 1_555 yes
O20 Zr26 O28 140.913 75_445 1_555 1_555 yes
O27 Zr26 O28 75.287 1_555 1_555 1_555 yes
O27 Zr26 O28 75.287 3_555 1_555 1_555 yes
O1 Zr26 O28 141.163 1_555 1_555 32_545 yes
O1 Zr26 O28 78.409 82_455 1_555 32_545 yes
O20 Zr26 O28 140.913 19_465 1_555 32_545 yes
O20 Zr26 O28 79.613 75_445 1_555 32_545 yes
O27 Zr26 O28 75.287 1_555 1_555 32_545 yes
O27 Zr26 O28 75.287 3_555 1_555 32_545 yes
O28 Zr26 O28 118.825 1_555 1_555 32_545 yes
Zr26 O27 Zr26 103.664 1_555 1_555 2_555 yes
Zr26 O27 Zr26 103.664 1_555 1_555 36_545 yes
Zr26 O27 Zr26 103.664 2_555 1_555 36_545 yes
Zr26 O28 Zr26 104.416 1_555 1_555 36_545 yes
Zr26 O28 Zr26 104.416 1_555 1_555 72_554 yes
Zr26 O28 Zr26 104.416 36_545 1_555 72_554 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
    -1.00(12)e3, 2.7(5)e2, 11.2(19), -3.83(13), 50.2(25), 0.03173(21), 

;

# Standard version of Instrument_Template template follows
#==============================================================================
# 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_source                   'Cu K\a'
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  'Panalytical Empyrean'
_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'
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            0.08237
_refine_ls_R_Fsqd_factor         0.12323
_pd_proc_ls_prof_R_factor        0.13050
_pd_proc_ls_prof_wR_factor       0.17600
_gsas_proc_ls_prof_R_B_factor    0.12777
_gsas_proc_ls_prof_wR_B_factor   0.16417
_pd_proc_ls_prof_wR_expected     0.03566
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.7000
_pd_proc_ls_background_function  
;
Background function: "chebyschev-1" function with 9 terms:
    226(6), -267(10), 129(8), -77(7), 47(7), -17(7), 12(7), -12(6), 
    9(5), 
;
_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE

_reflns_number_total             186
_reflns_limit_h_min              1
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              10
_reflns_d_resolution_low         23.185
_reflns_d_resolution_high        2.263

# POWDER DATA TABLE
_pd_meas_2theta_range_min        2.02367
_pd_meas_2theta_range_max        39.97496
_pd_meas_2theta_range_inc        0.05013
_pd_proc_2theta_range_min        2.00471
_pd_proc_2theta_range_max        39.95600
_pd_proc_2theta_range_inc        0.05013
_pd_proc_number_of_points        758

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
933 796.8541 795.42753 0.00107181
881 785.98269 784.48155 0.00113507
870 775.35741 773.77519 0.00114943
864 764.97409 763.30347 0.00115741
727 754.82876 753.06149 0.00137552
727 744.9309 743.04442 0.00137552
680 735.25083 733.24753 0.00147059
737 725.79844 723.66615 0.00135685
643 716.57097 714.2957 0.00155521
691 707.56608 705.13168 0.00144718
671 698.78194 696.16965 0.00149031
639 690.21738 687.40525 0.00156495
621 681.87199 678.83422 0.00161031
638 673.74636 670.45233 0.0015674
600 665.84234 662.25546 0.00166667
547 658.16344 654.23953 0.00182815
525 650.7544 646.40056 0.00190476
578 643.54612 638.73462 0.0017301
542 636.58991 631.23785 0.00184502
552 629.90417 623.90646 0.00181159
599 623.51561 616.73674 0.00166945
593 617.46348 609.72502 0.00168634
583 611.80656 602.86773 0.00171527
667 606.63577 596.16132 0.00149925
761 602.09853 589.60235 0.00131406
953 598.49739 583.18741 0.00104932
1058 599.02235 576.91316 0.00094518
1373 653.24375 570.77633 0.00072833
1921 1039.43296 564.77371 0.00052056
2640 2201.4791 558.90212 0.00037879
3746 4159.69767 553.15849 0.00026695
5453 6758.6106 547.53976 0.00018339
7711 10153.31777 542.04296 0.00012968
12503 14843.0224 536.66516 0.00007998
19925 22084.17744 531.40348 0.00005019
37282 35997.3605 526.25512 0.00002682
63605 61817.78181 521.21731 0.00001572
68808 70245.14236 516.28733 0.00001453
41121 32768.14859 511.46254 0.00002432
4977 5510.55436 506.74034 0.00020092
1123 825.19223 502.11816 0.00089047
714 564.54927 497.5935 0.00140056
613 536.93315 493.16392 0.00163132
534 520.78943 488.827 0.00187266
541 509.07773 484.5804 0.00184843
453 499.89977 480.42181 0.00220751
456 492.29419 476.34896 0.00219298
403 485.72849 472.35963 0.00248139
438 479.88878 468.45167 0.00228311
458 474.5794 464.62294 0.00218341
414 469.67312 460.87138 0.00241546
439 465.08408 457.19493 0.0022779
417 460.75256 453.5916 0.00239808
401 456.63586 450.05946 0.00249377
393 452.70277 446.59658 0.00254453
413 448.93005 443.2011 0.00242131
432 445.30016 439.8712 0.00231481
427 441.79973 436.60507 0.00234192
398 438.41925 433.40099 0.00251256
390 435.14987 430.25723 0.0025641
386 431.98584 427.17212 0.00259067
398 428.92349 424.14404 0.00251256
373 425.96035 421.17137 0.00268097
388 423.09548 418.25257 0.00257732
425 420.32951 415.38611 0.00235294
389 417.66489 412.57049 0.00257069
449 415.10613 409.80427 0.00222717
384 412.6661 407.08602 0.00260417
414 410.34705 404.41435 0.00241546
384 408.1643 401.78791 0.00260417
382 406.14399 399.20537 0.0026178
403 404.31586 396.66545 0.00248139
374 402.7261 394.16689 0.0026738
391 401.44422 391.70845 0.00255754
395 400.57596 389.28895 0.00253165
395 400.29022 386.9072 0.00253165
401 400.8724 384.56209 0.00249377
504 402.93097 382.25249 0.00198413
585 410.01741 379.97732 0.0017094
766 451.05506 377.73553 0.00130548
1163 643.64046 375.5261 0.00085985
1678 1182.7132 373.34803 0.00059595
2865 2238.60306 371.20033 0.00034904
6281 4241.47168 369.08208 0.00015921
9017 7952.71409 366.99234 0.0001109
9532 11024.09953 364.93022 0.00010491
8634 8007.13655 362.89485 0.00011582
1833 2768.19271 360.88538 0.00054555
443 729.22007 358.90099 0.00225734
398 430.19924 356.94088 0.00251256
388 396.1301 355.00427 0.00257732
398 383.11088 353.0904 0.00251256
373 374.69686 351.19856 0.00268097
334 368.73057 349.32801 0.00299401
344 364.27468 347.47808 0.00290698
386 360.85056 345.6481 0.00259067
346 358.21831 343.83741 0.00289017
370 356.28789 342.04539 0.0027027
363 355.0959 340.27143 0.00275482
405 354.85891 338.51494 0.00246914
397 356.69074 336.77535 0.00251889
454 369.39352 335.0521 0.00220264
579 435.81963 333.34467 0.00172712
833 655.72769 331.65254 0.00120048
1530 1171.74931 329.97521 0.00065359
2631 2233.78334 328.31219 0.00038008
3167 3746.07065 326.66303 0.00031576
3477 4000.68113 325.02727 0.0002876
2080 2244.48596 323.40448 0.00048077
518 810.74419 321.79424 0.0019305
391 438.76071 320.19615 0.00255754
490 444.03721 318.60983 0.00204082
597 541.71158 317.03491 0.00167504
597 627.95486 315.47101 0.00167504
547 555.64819 313.91781 0.00182815
361 407.26832 312.37497 0.00277008
335 336.53077 310.84218 0.00298507
329 321.36717 309.31912 0.00303951
284 317.71511 307.80552 0.00352113
343 315.43017 306.30109 0.00291545
296 313.55106 304.80556 0.00337838
304 311.95423 303.31869 0.00328947
332 310.59693 301.84022 0.00301205
299 309.47105 300.36994 0.00334448
296 308.59499 298.90761 0.00337838
268 308.02256 297.45303 0.00373134
291 307.82339 296.00601 0.00343643
301 308.13352 294.56634 0.00332226
266 309.18463 293.13386 0.0037594
291 311.37416 291.70839 0.00343643
343 315.53708 290.28977 0.00291545
396 325.34138 288.87786 0.00252525
538 365.30871 287.47251 0.00185874
794 542.63468 286.0736 0.00125945
1491 1126.26699 284.68099 0.00067069
3467 2549.24216 283.29457 0.00028843
4624 4791.58223 281.91424 0.00021626
5056 5762.5396 280.53989 0.00019778
4108 3727.59983 279.17143 0.00024343
879 1374.30997 277.80877 0.00113766
337 492.89086 276.45185 0.00296736
297 337.07687 275.10058 0.003367
278 311.05111 273.75491 0.00359712
263 299.97247 272.41477 0.00380228
278 292.87037 271.08012 0.00359712
276 287.9635 269.7509 0.00362319
283 284.53829 268.42708 0.00353357
284 282.54449 267.10863 0.00352113
304 284.32033 265.79551 0.00328947
335 301.89209 264.48771 0.00298507
445 369.1795 263.18521 0.00224719
742 538.23847 261.88798 0.00134771
861 780.57464 260.59603 0.00116144
906 842.76515 259.30935 0.00110375
629 601.9465 258.02794 0.00158983
315 366.60472 256.7518 0.0031746
298 282.80832 255.48095 0.0033557
255 267.09014 254.2154 0.00392157
260 263.21986 252.95516 0.00384615
268 260.45876 251.70025 0.00373134
285 258.20143 250.4507 0.00350877
259 256.48119 249.20654 0.003861
252 255.08628 247.96778 0.00396825
238 253.88845 246.73448 0.00420168
278 252.85748 245.50665 0.00359712
251 252.00238 244.28434 0.00398406
251 251.34479 243.0676 0.00398406
261 250.93754 241.85646 0.00383142
224 250.87505 240.65096 0.00446429
289 251.32011 239.45117 0.00346021
236 252.59195 238.25712 0.00423729
290 255.75986 237.06886 0.00344828
326 267.38941 235.88646 0.00306748
395 321.17378 234.70996 0.00253165
703 522.09577 233.53942 0.00142248
1413 1021.47283 232.3749 0.00070771
1872 1671.89944 231.21646 0.00053419
1936 1755.18501 230.06415 0.00051653
1199 1092.18878 228.91804 0.00083403
410 505.23335 227.7782 0.00243902
262 300.52049 226.64467 0.00381679
271 263.36474 225.51753 0.00369004
276 258.59286 224.39684 0.00362319
271 260.26421 223.28267 0.00369004
301 267.57623 222.17508 0.00332226
342 292.32314 221.07413 0.00292398
494 404.83646 219.97989 0.00202429
1074 860.59469 218.89243 0.0009311
2602 2109.27557 217.81181 0.00038432
3625 3961.72945 216.73811 0.00027586
4140 4577.56538 215.67137 0.00024155
2665 2961.54198 214.61168 0.00037523
624 1175.88881 213.55909 0.00160256
263 444.01992 212.51367 0.00380228
234 286.39526 211.47549 0.0042735
233 255.28035 210.44461 0.00429185
220 242.4717 209.42109 0.00454545
236 234.43757 208.40499 0.00423729
237 228.91406 207.39639 0.00421941
223 224.96927 206.39533 0.0044843
212 222.12157 205.40189 0.00471698
219 220.1316 204.41611 0.00456621
216 218.9221 203.43807 0.00462963
242 218.56804 202.46781 0.00413223
223 219.39585 201.5054 0.0044843
219 222.91055 200.55089 0.00456621
271 238.66111 199.60433 0.00369004
372 312.34845 198.66578 0.00268817
813 564.23403 197.7353 0.00123001
1378 1068.33328 196.81292 0.00072569
1705 1476.86497 195.89871 0.00058651
1538 1249.32887 194.99271 0.0006502
629 676.8451 194.09497 0.00158983
221 332.86554 193.20553 0.00452489
224 233.58781 192.32443 0.00446429
212 214.34129 191.45173 0.00471698
175 209.27571 190.58746 0.00571429
198 208.55974 189.73165 0.00505051
240 218.3941 188.88435 0.00416667
306 267.06562 188.0456 0.00326797
467 401.37175 187.21542 0.00214133
589 586.62524 186.39386 0.00169779
618 628.4732 185.58093 0.00161812
496 461.89364 184.77667 0.00201613
315 297.89472 183.98112 0.0031746
343 235.74295 183.19428 0.00291545
360 217.32058 182.41619 0.00277778
269 202.40799 181.64687 0.00371747
182 192.20485 180.88634 0.00549451
199 187.83799 180.13462 0.00502513
189 185.96613 179.39171 0.00529101
180 184.76529 178.65765 0.00555556
185 183.82202 177.93243 0.00540541
160 183.07535 177.21608 0.00625
157 182.54671 176.50859 0.00636943
171 182.4477 175.80997 0.00584795
184 184.13663 175.12024 0.00543478
175 193.24561 174.43938 0.00571429
210 220.5302 173.76741 0.0047619
194 262.36686 173.10432 0.00515464
223 278.25583 172.45011 0.0044843
184 245.09437 171.80476 0.00543478
186 204.89999 171.16828 0.00537634
202 186.83603 170.54066 0.0049505
174 183.53313 169.92188 0.00574713
176 185.67048 169.31193 0.00568182
208 195.75351 168.71079 0.00480769
234 241.14017 168.11846 0.0042735
371 395.6271 167.5349 0.00269542
626 698.30617 166.96009 0.00159744
738 935.9081 166.39402 0.00135501
701 821.477 165.83666 0.00142653
421 552.58047 165.28797 0.0023753
307 419.61079 164.74794 0.00325733
314 358.38426 164.21653 0.00318471
258 275.36243 163.6937 0.00387597
184 211.34395 163.17943 0.00543478
196 186.47365 162.67367 0.00510204
158 180.8472 162.17639 0.00632911
186 180.54893 161.68755 0.00537634
168 182.42628 161.20709 0.00595238
186 186.961 160.73499 0.00537634
233 199.07956 160.27119 0.00429185
279 248.40666 159.81564 0.00358423
663 446.74668 159.3683 0.0015083
1506 964.84089 158.92911 0.00066401
2233 1638.83583 158.49802 0.00044783
2433 1751.36547 158.07497 0.00041102
1409 1135.56361 157.65991 0.00070972
431 525.18643 157.25278 0.00232019
209 264.4349 156.85352 0.00478469
203 199.32614 156.46207 0.00492611
166 185.53676 156.07835 0.0060241
191 186.99318 155.70232 0.0052356
203 209.80534 155.33389 0.00492611
203 257.76427 154.97301 0.00492611
249 292.43947 154.6196 0.00401606
200 268.06257 154.2736 0.005
191 218.00442 153.93492 0.0052356
196 188.28576 153.60349 0.00510204
190 175.61155 153.27924 0.00526316
173 168.0494 152.96209 0.00578035
164 163.98695 152.65197 0.00609756
191 162.69259 152.34878 0.0052356
191 162.75614 152.05246 0.0052356
190 163.64842 151.76291 0.00526316
175 165.73432 151.48006 0.00571429
190 171.81923 151.20381 0.00526316
205 197.12934 150.93408 0.00487805
304 288.17367 150.67079 0.00328947
490 485.60364 150.41384 0.00204082
593 673.8975 150.16315 0.00168634
620 627.38882 149.91862 0.0016129
359 408.94043 149.68016 0.00278552
222 247.54852 149.44768 0.0045045
187 191.33041 149.22108 0.00534759
178 187.97687 149.00028 0.00561798
269 229.82983 148.78516 0.00371747
553 380.37576 148.57563 0.00180832
927 671.42016 148.37161 0.00107875
1094 888.70125 148.17298 0.00091408
1103 756.40881 147.97964 0.00090662
561 448.4665 147.79151 0.00178253
247 251.52912 147.60847 0.00404858
181 185.58613 147.43042 0.00552486
191 170.39079 147.25727 0.0052356
157 166.48834 147.0889 0.00636943
180 165.45097 146.92521 0.00555556
165 166.23287 146.7661 0.00606061
181 169.34334 146.61146 0.00552486
213 179.1585 146.46119 0.00469484
226 220.01827 146.31518 0.00442478
439 367.21988 146.17333 0.0022779
784 688.0736 146.03552 0.00127551
997 997.93397 145.90165 0.00100301
1105 928.94741 145.7716 0.00090498
673 575.65304 145.64528 0.00148588
260 305.43561 145.52258 0.00384615
203 204.65318 145.40337 0.00492611
189 189.06406 145.28757 0.00529101
214 222.09814 145.17504 0.0046729
320 321.59154 145.06569 0.003125
467 453.21646 144.95941 0.00214133
455 487.49145 144.85608 0.0021978
373 407.49286 144.7556 0.00268097
227 325.35854 144.65785 0.00440529
200 263.85359 144.56273 0.005
174 208.92651 144.47013 0.00574713
155 174.4929 144.37993 0.00645161
190 161.31537 144.29202 0.00526316
143 157.79484 144.2063 0.00699301
157 157.24359 144.12265 0.00636943
181 159.07286 144.04098 0.00552486
191 168.69989 143.96115 0.0052356
182 199.2917 143.88308 0.00549451
279 252.54817 143.80664 0.00358423
299 284.64421 143.73174 0.00334448
257 256.16382 143.65825 0.00389105
195 206.43865 143.58608 0.00512821
170 180.85112 143.51512 0.00588235
175 187.89377 143.44526 0.00571429
215 252.29487 143.37639 0.00465116
403 438.3681 143.3084 0.00248139
527 716.05838 143.2412 0.00189753
650 824.67366 143.17467 0.00153846
542 641.40433 143.10872 0.00184502
292 403.22726 143.04323 0.00342466
234 266.4158 142.97811 0.0042735
195 204.48568 142.91325 0.00512821
179 177.58456 142.84855 0.00558659
184 168.18787 142.78391 0.00543478
163 166.54469 142.71923 0.00613497
194 169.32913 142.6544 0.00515464
189 182.74542 142.58934 0.00529101
280 232.56599 142.52394 0.00357143
589 350.54084 142.4581 0.00169779
785 485.14074 142.39173 0.00127389
839 489.84049 142.32473 0.0011919
584 369.80973 142.25701 0.00171233
339 268.72328 142.18848 0.00294985
258 261.82551 142.11903 0.00387597
376 417.01584 142.04859 0.00265957
1158 917.98705 141.97705 0.00086356
2201 1745.76293 141.90434 0.00045434
2683 2165.43484 141.83035 0.00037272
2573 1647.97656 141.75501 0.00038865
1075 846.18108 141.67822 0.00093023
325 385.96536 141.59991 0.00307692
220 233.9089 141.51999 0.00454545
193 194.05116 141.43836 0.00518135
178 180.06857 141.35497 0.00561798
187 173.30334 141.26971 0.00534759
164 172.14099 141.18252 0.00609756
174 184.96418 141.09331 0.00574713
270 234.35116 141.00201 0.0037037
420 325.11737 140.90854 0.00238095
485 381.37577 140.81284 0.00206186
470 331.0771 140.71481 0.00212766
299 238.14085 140.6144 0.00334448
167 180.22189 140.51154 0.00598802
170 160.23557 140.40615 0.00588235
186 156.48603 140.29817 0.00537634
175 158.18142 140.18753 0.00571429
167 159.76949 140.07417 0.00598802
175 157.18661 139.95802 0.00571429
170 152.58232 139.83902 0.00588235
141 149.50618 139.71711 0.0070922
162 148.33019 139.59224 0.00617284
151 148.06789 139.46435 0.00662252
141 148.18638 139.33337 0.0070922
180 148.66115 139.19926 0.00555556
157 149.9633 139.06196 0.00636943
170 154.0753 138.92143 0.00588235
180 164.52941 138.77761 0.00555556
163 179.45653 138.63045 0.00613497
157 185.60757 138.47991 0.00636943
179 179.26763 138.32594 0.00558659
165 174.97349 138.1685 0.00606061
187 194.32159 138.00755 0.00534759
248 284.86664 137.84305 0.00403226
474 507.00093 137.67495 0.0021097
721 763.67153 137.50323 0.00138696
796 772.86812 137.32784 0.00125628
546 545.38469 137.14875 0.0018315
287 326.64772 136.96594 0.00348432
173 220.2415 136.77937 0.00578035
129 183.96162 136.589 0.00775194
129 174.91906 136.39482 0.00775194
187 178.31199 136.1968 0.00534759
151 202.29991 135.99491 0.00662252
264 299.61488 135.78914 0.00378788
618 557.75224 135.57945 0.00161812
944 898.95548 135.36584 0.00105932
1131 961.14143 135.14828 0.00088417
922 684.53054 134.92677 0.0010846
406 387.44404 134.70128 0.00246305
192 261.83013 134.4718 0.00520833
271 293.98545 134.23832 0.00369004
529 445.33172 134.00084 0.00189036
767 608.57486 133.75934 0.00130378
835 653.74399 133.51382 0.0011976
687 600.85209 133.26427 0.0014556
476 469.28678 133.0107 0.00210084
313 315.63912 132.75311 0.00319489
180 211.23437 132.49148 0.00555556
153 167.62544 132.22583 0.00653595
153 153.55127 131.95616 0.00653595
134 148.03469 131.68247 0.00746269
136 144.85126 131.40477 0.00735294
137 142.71378 131.12308 0.00729927
119 141.25403 130.83739 0.00840336
148 140.34263 130.54773 0.00675676
122 140.12401 130.2541 0.00819672
118 141.89652 129.95653 0.00847458
127 150.08585 129.65502 0.00787402
130 169.44091 129.34959 0.00769231
121 191.95701 129.04028 0.00826446
161 201.60794 128.72708 0.00621118
129 198.03518 128.41004 0.00775194
165 180.68299 128.08917 0.00606061
157 158.78944 127.7645 0.00636943
127 143.6133 127.43605 0.00787402
120 137.46079 127.10385 0.00833333
148 136.32926 126.76794 0.00675676
119 139.08667 126.42835 0.00840336
137 148.33423 126.0851 0.00729927
121 161.61659 125.73824 0.00826446
113 165.13994 125.38779 0.00884956
138 157.09904 125.0338 0.00724638
148 151.57565 124.67629 0.00675676
167 168.57686 124.31533 0.00598802
265 234.45361 123.95093 0.00377358
364 339.77286 123.58315 0.00274725
499 376.92442 123.21203 0.00200401
413 304.91254 122.83761 0.00242131
276 209.32376 122.45994 0.00362319
166 156.57031 122.07906 0.0060241
121 139.06289 121.69503 0.00826446
115 134.22485 121.30789 0.00869565
147 133.00376 120.9177 0.00680272
115 135.41538 120.52451 0.00869565
160 145.93201 120.12836 0.00625
172 164.35129 119.72932 0.00581395
204 172.66441 119.32743 0.00490196
181 162.37918 118.92276 0.00552486
133 149.48074 118.51536 0.0075188
131 154.46658 118.10529 0.00763359
187 195.83473 117.69261 0.00534759
250 269.08263 117.27738 0.004
319 306.34669 116.85965 0.0031348
285 279.18154 116.4395 0.00350877
270 223.33535 116.01698 0.0037037
222 176.67031 115.59216 0.0045045
161 150.15693 115.1651 0.00621118
123 141.06086 114.73587 0.00813008
138 146.04523 114.30453 0.00724638
190 178.93326 113.87115 0.00526316
271 272.54627 113.4358 0.00369004
377 396.84168 112.99854 0.00265252
470 409.47691 112.55945 0.00212766
383 313.03908 112.11859 0.00261097
247 215.84489 111.67603 0.00404858
188 192.50759 111.23185 0.00531915
286 245.37502 110.78612 0.0034965
358 323.23414 110.3389 0.0027933
470 345.45817 109.89027 0.00212766
397 314.13015 109.4403 0.00251889
306 248.62644 108.98907 0.00326797
167 191.62701 108.53664 0.00598802
136 161.41421 108.0831 0.00735294
111 161.21392 107.62852 0.00900901
173 207.16233 107.17297 0.00578035
383 368.54936 106.71652 0.00261097
646 653.69634 106.25925 0.00154799
975 774.24142 105.80124 0.00102564
876 602.49952 105.34256 0.00114155
509 352.5355 104.88329 0.00196464
251 211.3196 104.4235 0.00398406
149 180.77847 103.96328 0.00671141
177 191.99095 103.50268 0.00564972
159 187.95241 103.0418 0.00628931
143 166.70426 102.58071 0.00699301
133 143.92812 102.11948 0.0075188
118 131.79281 101.65819 0.00847458
142 128.97826 101.19691 0.00704225
119 135.49531 100.73572 0.00840336
165 168.78792 100.27471 0.00606061
244 271.93379 99.81393 0.00409836
342 417.55618 99.35347 0.00292398
445 423.43973 98.8934 0.00224719
465 320.17049 98.4338 0.00215054
261 223.45338 97.97474 0.00383142
220 235.76071 97.5163 0.00454545
284 365.99253 97.05854 0.00352113
357 454.95704 96.60155 0.00280112
393 380.63104 96.14539 0.00254453
268 247.78905 95.69014 0.00373134
193 158.93874 95.23586 0.00518135
136 126.95254 94.78264 0.00735294
127 118.22839 94.33054 0.00787402
120 117.82601 93.87963 0.00833333
102 130.34959 93.42998 0.00980392
121 164.05326 92.98166 0.00826446
120 187.85323 92.53474 0.00833333
141 170.95324 92.08928 0.0070922
129 139.85968 91.64536 0.00775194
116 121.11702 91.20303 0.00862069
151 123.89439 90.76237 0.00662252
171 136.3004 90.32344 0.00584795
192 136.58655 89.88629 0.00520833
167 128.66553 89.451 0.00598802
123 118.60824 89.01763 0.00813008
129 114.20518 88.58622 0.00775194
106 115.43621 88.15686 0.00943396
125 124.1755 87.72959 0.008
137 156.38377 87.30447 0.00729927
259 242.72533 86.88156 0.003861
306 333.51121 86.46091 0.00326797
369 319.01166 86.04258 0.00271003
326 275.91611 85.62662 0.00306748
298 326.12581 85.21308 0.0033557
495 669.61623 84.80202 0.0020202
848 1200.86066 84.39348 0.00117925
1086 1183.2592 83.98751 0.00092081
978 834.65538 83.58415 0.00102249
525 428.51711 83.18347 0.00190476
265 226.36215 82.78549 0.00377358
111 155.59694 82.39026 0.00900901
107 130.27122 81.99782 0.00934579
88 119.13553 81.60822 0.01136364
95 114.0949 81.22148 0.01052632
103 112.44117 80.83766 0.00970874
122 113.30362 80.45678 0.00819672
123 120.66493 80.07888 0.00813008
171 155.13338 79.70399 0.00584795
322 262.94585 79.33214 0.00310559
433 393.70082 78.96336 0.00230947
508 404.40266 78.59769 0.0019685
474 340.16592 78.23514 0.0021097
274 229.76217 77.87574 0.00364964
132 154.91809 77.51952 0.00757576
107 117.25397 77.1665 0.00934579
109 104.92744 76.81669 0.00917431
120 103.13487 76.47012 0.00833333
108 106.86328 76.12679 0.00925926
107 110.09598 75.78674 0.00934579
138 115.24876 75.44996 0.00724638
122 136.51873 75.11648 0.00819672
196 229.49661 74.78629 0.00510204
378 431.42403 74.45942 0.0026455
491 469.27837 74.13586 0.00203666
576 363.23574 73.81561 0.00173611
331 216.33723 73.49869 0.00302115
222 134.64496 73.18509 0.0045045
117 111.80805 72.87482 0.00854701
101 109.77605 72.56786 0.00990099
116 129.37453 72.26422 0.00862069
185 194.50333 71.96388 0.00540541
174 238.75928 71.66685 0.00574713
240 206.37372 71.3731 0.00416667
185 161.41193 71.08264 0.00540541
153 144.36431 70.79543 0.00653595
153 193.25765 70.51148 0.00653595
201 226.89532 70.23076 0.00497512
215 206.5177 69.95325 0.00465116
159 166.91063 69.67893 0.00628931
173 139.88802 69.40778 0.00578035
124 140.96112 69.13978 0.00806452
150 173.81212 68.8749 0.00666667
243 311.92843 68.6131 0.00411523
658 764.60208 68.35437 0.00151976
990 1128.89273 68.09867 0.0010101
1223 879.85788 67.84596 0.00081766
921 553.33259 67.59621 0.00108578
485 272.80976 67.34939 0.00206186
256 217.68219 67.10545 0.00390625
166 230.52754 66.86436 0.0060241
194 250.83754 66.62607 0.00515464
226 207.11232 66.39055 0.00442478
186 160.7407 66.15774 0.00537634
130 117.75783 65.92759 0.00769231
109 98.96504 65.70007 0.00917431
94 93.73038 65.47512 0.0106383
96 93.27032 65.25269 0.01041667
99 96.04266 65.03272 0.01010101
106 103.68766 64.81517 0.00943396
109 124.89145 64.59997 0.00917431
194 209.18336 64.38707 0.00515464
308 432.21285 64.17641 0.00324675
372 432.29656 63.96794 0.00268817
439 373.99959 63.76158 0.0022779
287 228.33247 63.55728 0.00348432
200 154.90795 63.35497 0.005
134 136.55758 63.15459 0.00746269
130 161.37647 62.95607 0.00769231
198 301.76342 62.75935 0.00505051
416 644.44263 62.56436 0.00240385
468 531.31373 62.37102 0.00213675
500 436.91941 62.17927 0.002
298 243.25228 61.98903 0.0033557
246 228.71925 61.80024 0.00406504
189 294.06443 61.61282 0.00529101
172 221.55711 61.4267 0.00581395
156 175.52833 61.2418 0.00641026
128 113.02742 61.05805 0.0078125
113 95.01312 60.87538 0.00884956
88 92.43582 60.6937 0.01136364
108 103.02214 60.51294 0.00925926
153 156.22964 60.33303 0.00653595
189 175.26036 60.15388 0.00529101
207 155.20785 59.97543 0.00483092
163 136.32473 59.79758 0.00613497
207 161.67691 59.62027 0.00483092
250 309.34569 59.44342 0.004
323 271.01591 59.26695 0.00309598
327 283.24391 59.09078 0.0030581
240 170.17778 58.91484 0.00416667
173 120.71178 58.73905 0.00578035
117 89.01481 58.56333 0.00854701
95 79.56774 58.3876 0.01052632
78 76.33558 58.2118 0.01282051
100 76.1004 58.03585 0.01
121 78.61362 57.85967 0.00826446
111 87.41013 57.68319 0.00900901
133 118.0901 57.50634 0.0075188
152 242.4722 57.32904 0.00657895
188 210.42407 57.15124 0.00531915
206 238.18143 56.97286 0.00485437
157 140.57044 56.79383 0.00636943
125 106.18331 56.61409 0.008
82 80.68943 56.43357 0.01219512
72 73.28908 56.25222 0.01388889
75 70.84733 56.06997 0.01333333
82 70.88893 55.88676 0.01219512
66 73.63421 55.70255 0.01515152
74 82.28293 55.51727 0.01351351
107 113.02315 55.33087 0.00934579
142 227.18737 55.14331 0.00704225
180 166.25046 54.95454 0.00555556
187 169.7076 54.76452 0.00534759
122 103.05553 54.57321 0.00819672
110 82.01624 54.38056 0.00909091
86 78.40682 54.18655 0.01162791
82 86.58873 53.99115 0.01219512
87 129.37197 53.79432 0.01149425
62 143.79397 53.59605 0.01612903
88 130.79273 53.39631 0.01136364
106 126.72451 53.1951 0.00943396
190 172.38661 52.99239 0.00526316
263 318.54612 52.78819 0.00380228
367 199.35624 52.58248 0.0027248
312 194.89213 52.37528 0.00320513
217 104.97614 52.16659 0.00460829
141 80.18867 51.95642 0.0070922
95 72.28791 51.74479 0.01052632
75 69.7709 51.53172 0.01333333
90 70.71392 51.31724 0.01111111
97 72.48129 51.10138 0.01030928
114 79.44629 50.8842 0.00877193
90 99.70835 50.66572 0.01111111
97 181.33789 50.446 0.01030928
124 201.30768 50.22512 0.00806452
141 185.80101 50.00312 0.0070922
124 144.96928 49.78008 0.00806452
118 118.8556 49.55609 0.00847458
107 124.97166 49.33123 0.00934579
129 185.51155 49.1056 0.00775194
297 441.1652 48.87929 0.003367
400 638.00521 48.65243 0.0025
524 423.06195 48.42514 0.0019084
434 351.97707 48.19753 0.00230415
261 184.95254 47.96975 0.00383142
182 178.9734 47.74195 0.00549451
147 135.9601 47.51427 0.00680272
115 126.01957 47.28689 0.00869565
110 94.81382 47.05998 0.00909091
105 82.64724 46.83373 0.00952381
89 84.06186 46.60833 0.01123596
117 112.00637 46.38398 0.00854701
156 186.11436 46.16091 0.00641026
215 133.19903 45.93934 0.00465116
214 142.76994 45.71951 0.0046729
179 118.82439 45.50167 0.00558659
150 172.39419 45.28609 0.00666667
114 164.82217 45.07304 0.00877193
136 176.75607 44.86281 0.00735294
143 128.55627 44.6557 0.00699301
113 111.38309 44.45202 0.00884956
88 106.32958 44.2521 0.01136364
131 156.24418 44.05628 0.00763359
210 331.67045 43.86492 0.0047619
264 238.85195 43.67839 0.00378788
289 252.81826 43.49706 0.00346021
210 202.96165 43.32135 0.0047619
300 314.68774 43.15166 0.00333333
252 250.94495 42.98843 0.00396825
284 222.68853 42.8321 0.00352113
184 148.19486 42.68313 0.00543478
145 91.89984 42.542 0.00689655
105 77.82833 42.40922 0.00952381
77 80.68167 42.28529 0.01298701
75 107.55566 42.17074 0.01333333
132 97.20468 42.06613 0.00757576
121 108.69811 41.97202 0.00826446
142 136.17425 41.889 0.00704225
207 272.55533 41.81768 0.00483092
233 222.40982 41.75869 0.00429185
264 202.03365 41.71266 0.00378788
213 138.20524 41.68027 0.00469484
139 86.7714 41.66221 0.00719424
97 73.52516 41.65917 0.01030928
87 77.61411 41.6719 0.01149425
118 102.80663 41.70114 0.00847458
106 90.69227 41.74767 0.00943396
124 103.95525 41.81229 0.00806452
142 133.43281 41.89582 0.00704225
176 254.45589 41.9991 0.00568182
153 190.81127 42.123 0.00653595
196 189.12558 42.26842 0.00510204
149 122.5703 42.43627 0.00671141
130 83.36181 42.62749 0.00769231
88 68.53514 42.84307 0.01136364
69 68.95859 43.08398 0.01449275
72 77.5141 43.35127 0.01388889
77 71.03796 43.64597 0.01298701
66 80.02964 43.96916 0.01515152
71 103.84965 44.32196 0.01408451
78 153.29094 44.70549 0.01282051
76 109.78465 45.12093 0.01315789
104 113.0223 45.56946 0.00961538
83 78.25679 46.05232 0.01204819
76 65.34144 46.57075 0.01315789
61 63.57298 47.12605 0.01639344
83 70.83769 47.71953 0.01204819
79 74.75754 48.35255 0.01265823
87 77.39006 49.02648 0.01149425
75 95.88845 49.74275 0.01333333
116 159.2243 50.50281 0.00862069



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_PIZOF-2_Cl_F4132_fcu-c
_database_code_depnum_ccdc_archive 'CCDC 2330483'
loop_
_audit_author_name
_audit_author_address
'Jacob Furst'
;University of Central Florida
United States of America
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_PIZOF-2_Cl_F4132_fcu-c 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: This data was refined from powders using Rietveld refinment.
;
_vrf_PLAT075_PIZOF-2_Cl_F4132_fcu-c 
;
PROBLEM: Occupancy      1.740 Greater Than 1.0 for ......          O21
RESPONSE: This is a solvent atom.
;
_vrf_PLAT080_PIZOF-2_Cl_F4132_fcu-c 
;
PROBLEM: Maximum Shift/Error ............................       0.78 Why ?
RESPONSE: This data was refined from powders using Rietveld refinment.
;
_vrf_PLAT197_PIZOF-2_Cl_F4132_fcu-c 
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: 293.15
;
_vrf_PLAT241_PIZOF-2_Cl_F4132_fcu-c 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C9 Check
RESPONSE: This data was refined from powders
;
_vrf_PLAT242_PIZOF-2_Cl_F4132_fcu-c 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C5 Check
RESPONSE: This data was refined from powders 
;
_vrf_PLAT245_PIZOF-2_Cl_F4132_fcu-c 
;
PROBLEM: U(iso) H18       Smaller than U(eq) C9        by      0.330 Ang**2
RESPONSE: This data was refined from powders. U(iso) of the hydrogens was not refined
;
_vrf_PLAT602_PIZOF-2_Cl_F4132_fcu-c 
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE: This crystal is a porous MOF. Vacancies are expected.
;
_vrf_PLAT722_PIZOF-2_Cl_F4132_fcu-c 
;
PROBLEM: Angle   Calc     2.04(1), Rep      124.82 Dev...     122.78 Degree
RESPONSE: Data refined from powders
;
_vrf_PLAT245_PIZOF-2_Cl_F4132_fcu-c_2 
;
PROBLEM: U(iso) H17       Smaller than U(eq) C8        by      0.090 Ang**2
RESPONSE: This data was refined from powders. U(iso) of the hydrogens was not refined
;
_vrf_PLAT369_PIZOF-2_Cl_F4132_fcu-c 
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C1       - C7_m     .       1.57 Ang.
RESPONSE: This data was refined from powders was refined from Reitveld
;
_vrf_PLAT780_PIZOF-2_Cl_F4132_fcu-c 
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !
RESPONSE: This is from solvent atoms located in the vacancies of the porous crystal.
;
# Added during the CSD deposition process: Thursday 01 February 2024 08:57 PM
# end Validation Reply Form



_gsas_GSASII_version             5718
_pd_block_id                     
2024-02-01T14:01|c-4|FurstJacob|PanalyticalEmpyrean
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2024-02-01T14:01

#=============================================================================
# 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                  ? # use ICDD colour descriptions

_pd_proc_info_datetime           2024-02-01T14:01
_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     56
_refine_ls_goodness_of_fit_all   4.756
_refine_ls_shift/su_max          0.7762

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs         0.17184

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

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_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  'F 4d 2 3'

_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 pepepcl-pizof-2_fcu-c_f4132_1h follows
_pd_phase_name                   pepepcl-pizof-2_fcu-c_f4132_1h
_cell_length_a                   41.779(28)
_cell_length_b                   41.779
_cell_length_c                   41.779
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7.293(14)
#e4
_exptl_crystal_density_diffrn    0.6979
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F 41 3 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 3/4-y,3/4+x,1/4+z
5 1/4+z,3/4-y,3/4+x
6 3/4+x,1/4+z,3/4-y
7 -x,1/2-y,1/2+z
8 1/2-z,1/2+x,-y
9 -y,1/2-z,1/2+x
10 1/2+x,-y,1/2-z
11 1/2+z,-x,1/2-y
12 1/2-y,1/2+z,-x
13 1/4+y,3/4-x,3/4+z
14 3/4+z,1/4+y,3/4-x
15 3/4-x,3/4+z,1/4+y
16 1/4-x,1/4-z,1/4-y
17 1/4-y,1/4-x,1/4-z
18 1/4-z,1/4-y,1/4-x
19 1/2+y,-z,1/2-x
20 3/4+y,1/4+x,3/4-z
21 3/4-z,3/4+y,1/4+x
22 1/4+x,3/4-z,3/4+y
23 1/2-x,1/2+y,-z
24 -z,1/2-x,1/2+y
25 x,1/2+y,1/2+z
26 z,1/2+x,1/2+y
27 y,1/2+z,1/2+x
28 3/4-y,1/4+x,3/4+z
29 1/4+z,1/4-y,1/4+x
30 3/4+x,3/4+z,1/4-y
31 -x,-y,z
32 1/2-z,x,1/2-y
33 -y,-z,x
34 1/2+x,1/2-y,-z
35 1/2+z,1/2-x,-y
36 1/2-y,z,1/2-x
37 1/4+y,1/4-x,1/4+z
38 3/4+z,3/4+y,1/4-x
39 3/4-x,1/4+z,3/4+y
40 1/4-x,3/4-z,3/4-y
41 1/4-y,3/4-x,3/4-z
42 1/4-z,3/4-y,3/4-x
43 1/2+y,1/2-z,-x
44 3/4+y,3/4+x,1/4-z
45 3/4-z,1/4+y,3/4+x
46 1/4+x,1/4-z,1/4+y
47 1/2-x,y,1/2-z
48 -z,-x,y
49 1/2+x,y,1/2+z
50 1/2+z,x,1/2+y
51 1/2+y,z,1/2+x
52 1/4-y,3/4+x,3/4+z
53 3/4+z,3/4-y,1/4+x
54 1/4+x,1/4+z,1/4-y
55 1/2-x,1/2-y,z
56 -z,1/2+x,1/2-y
57 1/2-y,1/2-z,x
58 x,-y,-z
59 z,-x,-y
60 -y,1/2+z,1/2-x
61 3/4+y,3/4-x,1/4+z
62 1/4+z,1/4+y,1/4-x
63 1/4-x,3/4+z,3/4+y
64 3/4-x,1/4-z,3/4-y
65 3/4-y,1/4-x,3/4-z
66 3/4-z,1/4-y,3/4-x
67 y,-z,-x
68 1/4+y,1/4+x,1/4-z
69 1/4-z,3/4+y,3/4+x
70 3/4+x,3/4-z,1/4+y
71 -x,1/2+y,1/2-z
72 1/2-z,1/2-x,y
73 1/2+x,1/2+y,z
74 1/2+z,1/2+x,y
75 1/2+y,1/2+z,x
76 1/4-y,1/4+x,1/4+z
77 3/4+z,1/4-y,3/4+x
78 1/4+x,3/4+z,3/4-y
79 1/2-x,-y,1/2+z
80 -z,x,-y
81 1/2-y,-z,1/2+x
82 x,1/2-y,1/2-z
83 z,1/2-x,1/2-y
84 -y,z,-x
85 3/4+y,1/4-x,3/4+z
86 1/4+z,3/4+y,3/4-x
87 1/4-x,1/4+z,1/4+y
88 3/4-x,3/4-z,1/4-y
89 3/4-y,3/4-x,1/4-z
90 3/4-z,3/4-y,1/4-x
91 y,1/2-z,1/2-x
92 1/4+y,3/4+x,3/4-z
93 1/4-z,1/4+y,1/4+x
94 3/4+x,1/4-z,3/4+y
95 -x,y,-z
96 1/2-z,-x,1/2+y

# 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
C1 C 0.50152 0.42469 0.42468 1.0000 Uiso 0.22(14) 96
O2 O 0.45583 0.58510 0.49922 1.0000 Uiso 0.10(15) 96
O3 O 0.41491 0.54418 0.49921 1.0000 Uiso 0.31(10) 96
C4 C 0.67764 0.48571 0.32239 1.0000 Uiso 0.17(30) 96
C5 C 0.69918 0.48472 0.30085 1.0000 Uiso 0.02(14) 96
C6 C 0.72494 0.48515 0.27507 1.0000 Uiso 0.17(15) 96
C7 C 0.49572 0.60184 0.39814 1.0000 Uiso 0.24(13) 96
C8 C 0.49384 0.63633 0.40703 1.0000 Uiso 0.09(22) 96
C9 C 0.49010 0.66117 0.38212 1.0000 Uiso 0.34(11) 96
C10 C 0.48820 0.65196 0.34801 1.0000 Uiso 0.05(18) 96
C11 C 0.40704 0.63635 0.49400 1.0000 Uiso 0.08(22) 96
C12 C 0.38214 0.66120 0.49026 1.0000 Uiso 3.4(23) 96
C13 C 0.23753 0.54545 0.23752 1.0000 Uiso 0.5(3) 96
C14 C 0.23701 0.48515 0.23582 1.0000 Uiso 0.9(4) 96
Cl15 Cl 0.22017 0.77980 0.55438 1.0000 Uiso 0.21(27) 96
H16 H 0.27200 0.72802 0.43072 1.0000 Uiso 0.0100 96
H17 H 0.49549 0.64405 0.43325 1.0000 Uiso 0.0100 96
H18 H 0.48916 0.68761 0.38937 1.0000 Uiso 0.0100 96
H19 H 0.43325 0.64407 0.49578 1.0000 Uiso 0.0100 96
H20 H 0.38939 0.68765 0.48945 1.0000 Uiso 0.0100 96
O21 O 1.9365(24) 2.2322(26) -0.4767(25) 1.74(17) Uiso 0.00(13) 96
Zr22 Zr 0.50000 0.50000 0.44282 1.0000 Uiso 0.02(4) 48
O23 O 0.46904 0.53096 0.53096 1.0000 Uiso 0.85(24) 32
O24 O 0.46936 0.46936 0.53064 1.0000 Uiso 0.61(28) 32
O26 O -0.126(4) 0.145(7) 0.156(5) 0.80(10) Uiso 0.33(20) 96
O27 O -3.615(9) -4.339(8) 2.696(9) 0.35(17) Uiso 0.34(4) 96

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://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.018 0.009
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
H 480 0.493 0.3229 0.1402 0.0408 10.5109 26.1257 3.1424 57.7997 0.003 -0.3741
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.000 0.000
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
Cl 96 11.4604 7.1964 6.2556 1.6455 0.0104 1.1662 18.5194 47.7784 -9.5574 0.9579
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.363 0.702
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 534.265 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508
0.5805 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.049 0.032
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/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://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py -0.187 2.244
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            32
_chemical_formula_sum            'C36 H15 Cl3 O16.696 Zr1.5'
_chemical_formula_weight         957.82

# 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
C1 O2 1.36401 1_555 80_656 yes
C1 O3 1.364 1_555 80_656 yes
C1 C7 1.57205 1_555 31_665 yes
O2 C1 1.36401 1_555 67_566 yes
O2 Zr22 2.18339 1_555 33_665 yes
O3 C1 1.364 1_555 67_566 yes
O3 Zr22 2.18353 1_555 2_555 yes
C4 C5 1.27336 1_555 1_555 yes
C4 C10 1.51909 1_555 80_656 yes
C5 C4 1.27336 1_555 1_555 yes
C5 C6 1.52272 1_555 1_555 yes
C6 C5 1.52272 1_555 1_555 yes
C6 C13 1.47911 1_555 10_565 yes
C6 C14 1.41473 1_555 10_565 yes
C7 C1 1.57205 1_555 31_665 yes
C7 C8 1.49014 1_555 1_555 yes
C7 C11 1.48969 1_555 59_566 yes
C8 C7 1.49014 1_555 1_555 yes
C8 C9 1.47802 1_555 1_555 yes
C8 H17 1.14403 1_555 1_555 yes
C9 C8 1.47802 1_555 1_555 yes
C9 C10 1.47826 1_555 1_555 yes
C9 H18 1.14609 1_555 1_555 yes
C10 C4 1.51909 1_555 67_566 yes
C10 C9 1.47826 1_555 1_555 yes
C10 C12 1.47823 1_555 59_566 yes
C11 C7 1.48969 1_555 33_665 yes
C11 C12 1.47802 1_555 1_555 yes
C11 H19 1.14397 1_555 1_555 yes
C12 C10 1.47823 1_555 33_665 yes
C12 C11 1.47802 1_555 1_555 yes
C12 H20 1.14632 1_555 1_555 yes
C13 C6 1.47911 1_555 10_465 yes
C13 C13 1.47417 1_555 47_555 yes
C13 H16 1.14336 1_555 19_465 yes
C14 C6 1.41473 1_555 10_465 yes
C14 C14 1.60634 1_555 47_555 yes
C14 Cl15 1.91019 1_555 33_665 yes
Cl15 C14 1.91019 1_555 59_566 yes
H16 C13 1.14336 1_555 8_556 yes
H17 C8 1.14403 1_555 1_555 yes
H18 C9 1.14609 1_555 1_555 yes
H19 C11 1.14397 1_555 1_555 yes
H20 C12 1.14632 1_555 1_555 yes
Zr22 O2 2.18339 1_555 59_566 yes
Zr22 O2 2.18339 1_555 80_656 yes
Zr22 O3 2.18353 1_555 3_555 yes
Zr22 O3 2.18353 1_555 33_665 yes
Zr22 O23 2.13219 1_555 3_555 yes
Zr22 O23 2.13219 1_555 33_665 yes
Zr22 O24 2.12294 1_555 2_555 yes
Zr22 O24 2.12294 1_555 3_555 yes
O23 Zr22 2.13219 1_555 2_555 yes
O23 Zr22 2.13219 1_555 33_665 yes
O23 Zr22 2.13219 1_555 58_566 yes
O24 Zr22 2.12294 1_555 2_555 yes
O24 Zr22 2.12294 1_555 3_555 yes
O24 Zr22 2.12294 1_555 58_566 yes
O26 O26 1.56(30) 1_555 48_555 yes
O26 O26 1.56(30) 1_555 84_555 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
O2 C1 O3 124.816 80_546 1_555 80_546 yes
C5 C4 C10 177.935 1_555 1_555 80_546 yes
C4 C5 C6 177.462 1_555 1_555 1_555 yes
C5 C6 C13 119.517 1_555 1_555 10_565 yes
C5 C6 C14 119.337 1_555 1_555 10_565 yes
C13 C6 C14 121.125 10_565 1_555 10_565 yes
C8 C7 C11 118.645 1_555 1_555 59_465 yes
C7 C8 C9 120.601 1_555 1_555 1_555 yes
C7 C8 H17 120.539 1_555 1_555 1_555 yes
C9 C8 H17 118.858 1_555 1_555 1_555 yes
C8 C9 C10 120.114 1_555 1_555 1_555 yes
C8 C9 H18 119.623 1_555 1_555 1_555 yes
C10 C9 H18 120.254 1_555 1_555 1_555 yes
C4 C10 C9 120.008 67_465 1_555 1_555 yes
C4 C10 C12 120.016 67_465 1_555 59_465 yes
C9 C10 C12 119.913 1_555 1_555 59_465 yes
C7 C11 C12 120.615 33_654 1_555 1_555 yes
C7 C11 H19 120.529 33_654 1_555 1_555 yes
C12 C11 H19 118.853 1_555 1_555 1_555 yes
C10 C12 C11 120.11 33_654 1_555 1_555 yes
C10 C12 H20 120.257 33_654 1_555 1_555 yes
C11 C12 H20 119.623 1_555 1_555 1_555 yes
C6 C13 C13 120.193 10_465 1_555 47_545 yes
C6 C13 H16 120.354 10_465 1_555 19_465 yes
C13 C13 H16 119.452 47_545 1_555 19_465 yes
C6 C14 Cl15 121.14 10_465 1_555 33_654 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
    -2.313(20)e4, 2.72(6)e3, -45.9(28), -3.37(27), 25(5), 0.03352(29), 

;

# Standard version of Instrument_Template template follows
#==============================================================================
# 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_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'
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            0.10977
_refine_ls_R_Fsqd_factor         0.18690
_pd_proc_ls_prof_R_factor        0.12642
_pd_proc_ls_prof_wR_factor       0.17202
_gsas_proc_ls_prof_R_B_factor    0.12198
_gsas_proc_ls_prof_wR_B_factor   0.15530
_pd_proc_ls_prof_wR_expected     0.03755
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.7000
_pd_proc_ls_background_function  
;
Background function: "chebyschev-1" function with 10 terms:
    286(7), -317(12), 128(9), -74(8), 14(8), 12(8), -14(8), 9(8), 
    -8(7), -0(7), 
;
_diffrn_ambient_temperature      293.15
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             206
_reflns_limit_h_min              1
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              10
_reflns_d_resolution_low         24.121
_reflns_d_resolution_high        2.266

# POWDER DATA TABLE
_pd_meas_2theta_range_min        2.02367
_pd_meas_2theta_range_max        39.97496
_pd_meas_2theta_range_inc        0.05013
_pd_proc_2theta_range_min        1.90483
_pd_proc_2theta_range_max        39.85612
_pd_proc_2theta_range_inc        0.05013
_pd_proc_number_of_points        758

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
984 790.18664 775.89066 0.00101626
955 791.11231 776.01607 0.00104712
844 791.94935 775.98181 0.00118483
815 792.71094 775.79229 0.00122699
819 793.41161 775.45184 0.001221
797 794.06749 774.96472 0.00125471
784 794.69672 774.3351 0.00127551
752 795.31982 773.56709 0.00132979
709 795.96031 772.66471 0.00141044
733 796.6454 771.63194 0.00136426
722 797.40695 770.47265 0.00138504
696 798.28261 769.19067 0.00143678
684 799.31743 767.78975 0.00146199
703 800.56599 766.27355 0.00142248
719 802.09519 764.64571 0.00139082
728 803.98823 762.90976 0.00137363
703 806.35003 761.06919 0.00142248
722 809.31498 759.12741 0.00138504
727 813.05831 757.08776 0.00137552
715 817.81316 754.95355 0.0013986
777 823.89689 752.72798 0.001287
818 831.75307 750.41424 0.00122249
851 842.02311 748.01541 0.00117509
936 855.67292 745.53454 0.00106838
1111 874.24342 742.97462 0.00090009
1276 900.61993 740.33856 0.0007837
1485 945.29016 737.62924 0.0006734
1804 1066.29969 734.84946 0.00055432
2139 1445.45175 732.00197 0.00046751
2716 2282.25729 729.08948 0.00036819
3487 3560.66474 726.11463 0.00028678
4567 5212.57827 723.08 0.00021896
5927 7306.51091 719.98814 0.00016872
8432 10053.32166 716.84151 0.0001186
12120 13898.50458 713.64257 0.00008251
18564 20012.68192 710.39368 0.00005387
30703 31269.79641 707.09718 0.00003257
49994 46509.06105 703.75534 0.00002
47779 45147.1175 700.3704 0.00002093
22328 21336.31057 696.94455 0.00004479
6704 5697.01589 693.47991 0.00014916
2206 1978.22397 689.97857 0.00045331
1206 1368.72061 686.44258 0.00082919
1089 1151.41624 682.87394 0.00091827
969 1023.67122 679.27459 0.00103199
909 939.99315 675.64645 0.00110011
882 881.68134 671.99138 0.00113379
862 839.0176 668.31119 0.00116009
853 806.53331 664.60768 0.00117233
810 780.96034 660.88257 0.00123457
800 760.24734 657.13756 0.00125
725 743.05431 653.37431 0.00137931
734 728.47525 649.59443 0.0013624
733 715.92772 645.7995 0.00136426
709 704.86917 641.99106 0.00141044
688 695.01997 638.1706 0.00145349
599 686.13894 634.3396 0.00166945
673 678.04486 630.49947 0.00148588
603 670.60023 626.6516 0.00165837
636 663.69973 622.79735 0.00157233
664 657.26253 618.93803 0.00150602
587 651.22653 615.07494 0.00170358
646 645.54458 611.20931 0.00154799
593 640.18179 607.34237 0.00168634
554 635.1137 603.47529 0.00180505
626 630.32526 599.60923 0.00159744
548 625.81047 595.74531 0.00182482
625 621.57262 591.88461 0.0016
547 617.6254 588.02819 0.00182815
614 613.99499 584.17707 0.00162866
580 610.72369 580.33225 0.00172414
574 607.8756 576.49471 0.00174216
598 605.54607 572.66536 0.00167224
570 603.87717 568.84513 0.00175439
592 603.08426 565.0349 0.00168919
580 603.50432 561.23552 0.00172414
629 605.71139 557.44781 0.00158983
656 611.03297 553.67258 0.00152439
643 624.27422 549.9106 0.00155521
770 662.8406 546.16261 0.0012987
848 770.2112 542.42936 0.00117925
1123 1013.70515 538.71152 0.00089047
1455 1468.52949 535.00978 0.00068729
2374 2254.04264 531.32479 0.00042123
3791 3527.66801 527.65718 0.00026378
6148 5026.21843 524.00755 0.00016265
6315 5515.41928 520.37647 0.00015835
3807 4093.22329 516.76453 0.00026267
1670 2151.52459 513.17224 0.0005988
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208 349.22676 118.97999 0.00480769
400 471.54414 118.4532 0.0025
599 443.45224 117.9247 0.00166945
755 372.01397 117.39458 0.0013245
562 289.36072 116.86292 0.00177936
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121 141.76103 83.75288 0.00826446
148 132.19867 83.33788 0.00675676
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182 189.97462 79.81019 0.00549451
262 172.62079 79.44139 0.00381679
328 149.0231 79.07719 0.00304878
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224 116.13801 78.36247 0.00446429
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125 134.58935 76.32435 0.008
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320 197.58376 73.241 0.003125
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357 149.54323 72.66223 0.00280112
262 135.55223 72.37647 0.00381679
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101 95.07643 39.48471 0.00990099
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81 105.15664 36.84433 0.01234568
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