# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_STA-12(Cd)-AP.cif
_database_code_depnum_ccdc_archive 'CCDC 1051836'
_audit_update_record             
;
2015-03-02 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C3 Cd N O4 P, 2.763(O)'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C3 Cd N O6.76 P'
_chemical_formula_weight         301.63
_cell_formula_units_Z            18
_pd_char_colour                  white
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_cell_measurement_temperature    298

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.540562
_diffrn_radiation_type           'Cu K\a~1~'
_pd_proc_ls_prof_R_factor        0.0493
_pd_proc_ls_prof_wR_factor       0.0643
_pd_proc_ls_prof_wR_expected     0.0563
_refine_ls_R_I_factor            0.0156
_refine_ls_goodness_of_fit_all   1.14125
_refine_ls_shift/su_max          3.5982631e-015
_refine_ls_number_parameters     0.000000
_refine_ls_number_restraints     21
_refine_diff_density_max         ? #Highest Fourier peak
_refine_diff_density_min         ? #Deepest Fourier hole

#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   27.4100(8)
_cell_length_b                   27.4100(8)
_cell_length_c                   6.7279(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4377.5(3)
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3
_symmetry_space_group_name_Hall  '-R 3'
_space_group_IT_number           148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+y, -x, z '
'-y, x-y, z '
'y, -x+y, -z '
'x-y, x, -z '
'-x, -y, -z '
'x-1/3, y+1/3, z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'x+1/3, y-1/3, z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '

# Atomic coordinates & thermal parameters
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cd1 Cd 0 0.30384(14) 0.03606(14) -0.3202(6) 1 0.92(3)
P1 P 0 0.4273(4) 0.0388(6) -0.470(2) 1 0.92(3)
O1 O 0 0.4815(9) 0.0864(11) -0.538(4) 1 0.92(3)
O2 O 0 0.3962(10) 0.0554(10) -0.322(4) 1 0.92(3)
O3 O 0 0.3901(11) 0.0074(10) -0.645(4) 1 0.92(3)
O100 O 0 0.2104(15) 0.0094(13) -0.238(4) 1 4.8(10)
N1 N 0 0.4590(14) 0.0020(13) -0.130(4) 1 0.92(3)
C1 C 0 0.4406(14) -0.0141(16) -0.344(5) 1 0.92(3)
C2 C 0 0.4510(15) -0.0538(15) -0.052(5) 1 0.92(3)
C3 C 0 0.5223(15) 0.0428(19) -0.155(5) 1 0.92(3)
O101 O 0 0.2824(21) 0.5722(14) 0.281(6) 0.73684 7.2(9)
O102 O 0 0.0835(19) 0.1747(25) 0.823(8) 0.56634 7.2(9)
O103 O 0 0.310(2) 0.592(3) 0.780(6) 0.68641 7.2(9)
O104 O 0 0.2013(16) 0.5218(19) 0.060(6) 0.77439 7.2(9)

# 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
Cd1 O2 2.31(3) 1_555 1_555
Cd1 O2 2.38(3) 1_555 15_555
Cd1 O3 2.32(2) 1_555 8_655
Cd1 O3 2.36(3) 1_555 15_556
Cd1 O100 2.35(4) 1_555 1_555
Cd1 N1 2.33(4) 1_555 15_555
P1 O1 1.48(2) 1_555 1_555
P1 O2 1.52(3) 1_555 1_555
P1 O3 1.51(3) 1_555 1_555
P1 C1 1.87(5) 1_555 1_555
O1 P1 1.48(2) 1_555 1_555
N1 C1 1.52(4) 1_555 1_555
N1 C2 1.53(6) 1_555 1_555
N1 C3 1.53(5) 1_555 1_555
C2 C3 1.53(5) 1_555 6_655

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
O3 Cd1 O2 83.2(11) 8_655 1_555 1_555
N1 Cd1 O3 156.4(10) 15_555 1_555 8_655
N1 Cd1 O2 90.5(10) 15_555 1_555 1_555
O100 Cd1 N1 99.1(11) 1_555 1_555 15_555
O100 Cd1 O3 91.8(12) 1_555 1_555 8_655
O100 Cd1 O2 166.0(10) 1_555 1_555 1_555
O3 Cd1 O100 88.5(8) 15_556 1_555 1_555
O3 Cd1 N1 108.4(12) 15_556 1_555 15_555
O3 Cd1 O3 92.6(12) 15_556 1_555 8_655
O3 Cd1 O2 78.7(8) 15_556 1_555 1_555
O2 Cd1 O3 170.8(12) 15_555 1_555 15_556
O2 Cd1 O100 91.3(8) 15_555 1_555 1_555
O2 Cd1 N1 80.7(12) 15_555 1_555 15_555
O2 Cd1 O3 78.2(10) 15_555 1_555 8_655
O2 Cd1 O2 100.5(10) 15_555 1_555 1_555
O3 P1 O1 110.9(17) 1_555 1_555 1_555
O2 P1 O3 111.1(17) 1_555 1_555 1_555
O2 P1 O1 114.0(18) 1_555 1_555 1_555
C1 P1 O2 106.9(18) 1_555 1_555 1_555
C1 P1 O3 104.4(18) 1_555 1_555 1_555
C1 P1 O1 108.9(18) 1_555 1_555 1_555
C2 N1 C1 100(3) 1_555 1_555 1_555
C3 N1 C2 108(4) 1_555 1_555 1_555
C3 N1 C1 101(3) 1_555 1_555 1_555
P1 C1 N1 112(3) 1_555 1_555 1_555
C3 C2 N1 107(3) 6_655 1_555 1_555
N1 C3 C2 107(3) 1_555 1_555 6_655

#==============================================================================
# PD Data Block - Obs + Calc
#==============================================================================
_pd_proc_2theta_range_min        3.005
_pd_proc_2theta_range_max        88.98500
_pd_proc_2theta_range_inc        0.015
_pd_meas_number_of_points        5733

loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 3.00500 604.97400 575.00000 0.00174
2 3.02000 604.80791 617.00000 0.00162
3 3.03500 604.64753 616.00000 0.00162
4 3.05000 604.49275 607.00000 0.00165
5 3.06500 604.34347 603.00000 0.00166
6 3.08000 604.19957 585.00000 0.00171
7 3.09500 604.06097 601.00000 0.00166
8 3.11000 603.92755 689.00000 0.00145
9 3.12500 603.79921 654.00000 0.00153
10 3.14000 603.67587 597.00000 0.00168
11 3.15500 603.55741 647.00000 0.00155
12 3.17000 603.44376 591.00000 0.00169
13 3.18500 603.33481 567.00000 0.00176
14 3.20000 603.23047 576.00000 0.00174
15 3.21500 603.13065 611.00000 0.00164
16 3.23000 603.03527 615.00000 0.00163
17 3.24500 602.94424 587.00000 0.00170
18 3.26000 602.85747 579.00000 0.00173
19 3.27500 602.77489 609.00000 0.00164
20 3.29000 602.69640 663.00000 0.00151
21 3.30500 602.62192 623.00000 0.00161
22 3.32000 602.55139 577.00000 0.00173
23 3.33500 602.48473 580.00000 0.00172
24 3.35000 602.42185 572.00000 0.00175
25 3.36500 602.36268 575.00000 0.00174
26 3.38000 602.30716 573.00000 0.00175
27 3.39500 602.25522 646.00000 0.00155
28 3.41000 602.20678 628.00000 0.00159
29 3.42500 602.16177 624.00000 0.00160
30 3.44000 602.12015 586.00000 0.00171
31 3.45500 602.08183 583.00000 0.00172
32 3.47000 602.04676 594.00000 0.00168
33 3.48500 602.01488 618.00000 0.00162
34 3.50000 601.98614 620.00000 0.00161
35 3.51500 601.96047 622.00000 0.00161
36 3.53000 601.93783 620.00000 0.00161
37 3.54500 601.91847 567.00000 0.00176
38 3.56000 601.90254 573.00000 0.00175
39 3.57500 601.89002 614.00000 0.00163
40 3.59000 601.88091 591.00000 0.00169
41 3.60500 601.87521 606.00000 0.00165
42 3.62000 601.87292 632.00000 0.00158
43 3.63500 601.87406 626.00000 0.00160
44 3.65000 601.87867 630.00000 0.00159
45 3.66500 601.88677 618.00000 0.00162
46 3.68000 601.89843 587.00000 0.00170
47 3.69500 601.91371 572.00000 0.00175
48 3.71000 601.93272 637.00000 0.00157
49 3.72500 601.95557 642.00000 0.00156
50 3.74000 601.98242 558.00000 0.00179
51 3.75500 602.01347 606.00000 0.00165
52 3.77000 602.04901 570.00000 0.00175
53 3.78500 602.08939 614.00000 0.00163
54 3.80000 602.13511 581.00000 0.00172
55 3.81500 602.18691 589.00000 0.00170
56 3.83000 602.24588 614.00000 0.00163
57 3.84500 602.31380 575.00000 0.00174
58 3.86000 602.39403 612.00000 0.00163
59 3.87500 602.49439 604.00000 0.00166
60 3.89000 602.65212 608.00000 0.00164
61 3.90500 602.80850 577.00000 0.00173
62 3.92000 602.85395 633.00000 0.00158
63 3.93500 602.90172 598.00000 0.00167
64 3.95000 602.95181 621.00000 0.00161
65 3.96500 603.00423 600.00000 0.00167
66 3.98000 603.05898 617.00000 0.00162
67 3.99500 603.11609 640.00000 0.00156
68 4.01000 603.17556 620.00000 0.00161
69 4.02500 603.23743 624.00000 0.00160
70 4.04000 603.30171 604.00000 0.00166
71 4.05500 603.36843 589.00000 0.00170
72 4.07000 603.43761 589.00000 0.00170
73 4.08500 603.50930 600.00000 0.00167
74 4.10000 603.58353 585.00000 0.00171
75 4.11500 603.66033 623.00000 0.00161
76 4.13000 603.73976 592.00000 0.00169
77 4.14500 603.82186 607.00000 0.00165
78 4.16000 603.90669 589.00000 0.00170
79 4.17500 603.99429 605.00000 0.00165
80 4.19000 604.08473 589.00000 0.00170
81 4.20500 604.17807 566.00000 0.00177
82 4.22000 604.27439 578.00000 0.00173
83 4.23500 604.37375 603.00000 0.00166
84 4.25000 604.47624 642.00000 0.00156
85 4.26500 604.58194 631.00000 0.00158
86 4.28000 604.69094 623.00000 0.00161
87 4.29500 604.80334 615.00000 0.00163
88 4.31000 604.91923 574.00000 0.00174
89 4.32500 605.03872 635.00000 0.00157
90 4.34000 605.16192 629.00000 0.00159
91 4.35500 605.28896 619.00000 0.00162
92 4.37000 605.41995 595.00000 0.00168
93 4.38500 605.55504 612.00000 0.00163
94 4.40000 605.69436 594.00000 0.00168
95 4.41500 605.83806 588.00000 0.00170
96 4.43000 605.98630 608.00000 0.00164
97 4.44500 606.13923 634.00000 0.00158
98 4.46000 606.29704 625.00000 0.00160
99 4.47500 606.45990 626.00000 0.00160
100 4.49000 606.62801 568.00000 0.00176
101 4.50500 606.80156 627.00000 0.00159
102 4.52000 606.98078 655.00000 0.00153
103 4.53500 607.16588 595.00000 0.00168
104 4.55000 607.35709 643.00000 0.00156
105 4.56500 607.55467 650.00000 0.00154
106 4.58000 607.75888 655.00000 0.00153
107 4.59500 607.96998 649.00000 0.00154
108 4.61000 608.18827 607.00000 0.00165
109 4.62500 608.41404 577.00000 0.00173
110 4.64000 608.64762 598.00000 0.00167
111 4.65500 608.88935 610.00000 0.00164
112 4.67000 609.13956 611.00000 0.00164
113 4.68500 609.39864 645.00000 0.00155
114 4.70000 609.66698 582.00000 0.00172
115 4.71500 609.94498 588.00000 0.00170
116 4.73000 610.23309 608.00000 0.00164
117 4.74500 610.53175 613.00000 0.00163
118 4.76000 610.84145 625.00000 0.00160
119 4.77500 611.16270 628.00000 0.00159
120 4.79000 611.49604 623.00000 0.00161
121 4.80500 611.84202 601.00000 0.00166
122 4.82000 612.20125 604.00000 0.00166
123 4.83500 612.57437 610.00000 0.00164
124 4.85000 612.96202 610.00000 0.00164
125 4.86500 613.36493 601.00000 0.00166
126 4.88000 613.78384 574.00000 0.00174
127 4.89500 614.21953 623.00000 0.00161
128 4.91000 614.67285 603.00000 0.00166
129 4.92500 615.14468 603.00000 0.00166
130 4.94000 615.63596 612.00000 0.00163
131 4.95500 616.14769 556.00000 0.00180
132 4.97000 616.68093 569.00000 0.00176
133 4.98500 617.23680 621.00000 0.00161
134 5.00000 617.81651 632.00000 0.00158
135 5.01500 618.42132 637.00000 0.00157
136 5.03000 619.05260 611.00000 0.00164
137 5.04500 619.71179 657.00000 0.00152
138 5.06000 620.40044 599.00000 0.00167
139 5.07500 621.12020 609.00000 0.00164
140 5.09000 621.87282 614.00000 0.00163
141 5.10500 622.66020 609.00000 0.00164
142 5.12000 623.48436 596.00000 0.00168
143 5.13500 624.34747 566.00000 0.00177
144 5.15000 625.25186 622.00000 0.00161
145 5.16500 626.20003 615.00000 0.00163
146 5.18000 627.19468 671.00000 0.00149
147 5.19500 628.23871 623.00000 0.00161
148 5.21000 629.33526 606.00000 0.00165
149 5.22500 630.48770 624.00000 0.00160
150 5.24000 631.69970 696.00000 0.00144
151 5.25500 632.97524 653.00000 0.00153
152 5.27000 634.31863 645.00000 0.00155
153 5.28500 635.73456 587.00000 0.00170
154 5.30000 637.22814 579.00000 0.00173
155 5.31500 638.80496 603.00000 0.00166
156 5.33000 640.47112 629.00000 0.00159
157 5.34500 642.23333 671.00000 0.00149
158 5.36000 644.09895 632.00000 0.00158
159 5.37500 646.07609 640.00000 0.00156
160 5.39000 648.17374 671.00000 0.00149
161 5.40500 650.40184 654.00000 0.00153
162 5.42000 652.77149 652.00000 0.00153
163 5.43500 655.29514 683.00000 0.00146
164 5.45000 657.98740 674.00000 0.00148
165 5.46500 660.86036 664.00000 0.00151
166 5.48000 663.93357 716.00000 0.00140
167 5.49500 667.22675 685.00000 0.00146
168 5.51000 670.76232 687.00000 0.00146
169 5.52500 674.56595 712.00000 0.00140
170 5.54000 678.66714 682.00000 0.00147
171 5.55500 683.10008 718.00000 0.00139
172 5.57000 687.90461 710.00000 0.00141
173 5.58500 693.12755 678.00000 0.00147
174 5.60000 698.82435 653.00000 0.00153
175 5.61500 705.06135 684.00000 0.00146
176 5.63000 711.91866 754.00000 0.00133
177 5.64500 719.49415 773.00000 0.00129
178 5.66000 727.90880 725.00000 0.00138
179 5.67500 737.31403 786.00000 0.00127
180 5.69000 747.90170 807.00000 0.00124
181 5.70500 759.91744 835.00000 0.00120
182 5.72000 773.67773 792.00000 0.00126
183 5.73500 789.58857 798.00000 0.00125
184 5.75000 808.15814 856.00000 0.00117
185 5.76500 829.98347 848.00000 0.00118
186 5.78000 855.67874 901.00000 0.00111
187 5.79500 885.73228 923.00000 0.00108
188 5.81000 920.36044 956.00000 0.00105
189 5.82500 959.48224 959.00000 0.00104
190 5.84000 1002.83591 992.00000 0.00101
191 5.85500 1050.12592 1072.00000 0.00093
192 5.87000 1101.11237 1082.00000 0.00092
193 5.88500 1155.64016 1062.00000 0.00094
194 5.90000 1213.63708 1167.00000 0.00086
195 5.91500 1275.10248 1226.00000 0.00082
196 5.93000 1340.09582 1271.00000 0.00079
197 5.94500 1408.72798 1349.00000 0.00074
198 5.96000 1481.15570 1376.00000 0.00073
199 5.97500 1557.57859 1447.00000 0.00069
200 5.99000 1638.23827 1507.00000 0.00066
201 6.00500 1723.41937 1547.00000 0.00065
202 6.02000 1813.45195 1758.00000 0.00057
203 6.03500 1908.71549 1788.00000 0.00056
204 6.05000 2009.64422 1881.00000 0.00053
205 6.06500 2116.73401 1932.00000 0.00052
206 6.08000 2230.55095 2110.00000 0.00047
207 6.09500 2351.74188 2296.00000 0.00044
208 6.11000 2481.04713 2442.00000 0.00041
209 6.12500 2619.31620 2550.00000 0.00039
210 6.14000 2767.52528 2708.00000 0.00037
211 6.15500 2926.79594 2929.00000 0.00034
212 6.17000 3098.43173 3042.00000 0.00033
213 6.18500 3283.93891 3199.00000 0.00031
214 6.20000 3485.06413 3405.00000 0.00029
215 6.21500 3703.83229 3658.00000 0.00027
216 6.23000 3942.58453 3891.00000 0.00026
217 6.24500 4204.00877 4057.00000 0.00025
218 6.26000 4491.14661 4255.00000 0.00024
219 6.27500 4807.34279 4703.00000 0.00021
220 6.29000 5156.06819 5315.00000 0.00019
221 6.30500 5540.47705 5698.00000 0.00018
222 6.32000 5962.42111 5923.00000 0.00017
223 6.33500 6420.38383 6378.00000 0.00016
224 6.35000 6905.35986 6926.00000 0.00014
225 6.36500 7393.18541 7522.00000 0.00013
226 6.38000 7832.11897 7733.00000 0.00013
227 6.39500 8128.95289 8514.00000 0.00012
228 6.41000 8151.80339 8483.00000 0.00012
229 6.42500 7785.28293 8077.00000 0.00012
230 6.44000 7034.95239 7003.00000 0.00014
231 6.45500 6064.18721 6158.00000 0.00016
232 6.47000 5083.37112 5196.00000 0.00019
233 6.48500 4226.35504 4257.00000 0.00023
234 6.50000 3532.91552 3494.00000 0.00029
235 6.51500 2990.44225 3026.00000 0.00033
236 6.53000 2569.98182 2543.00000 0.00039
237 6.54500 2242.96943 2165.00000 0.00046
238 6.56000 1986.21731 1983.00000 0.00050
239 6.57500 1782.20881 1799.00000 0.00056
240 6.59000 1618.05591 1636.00000 0.00061
241 6.60500 1484.33272 1480.00000 0.00068
242 6.62000 1374.11899 1409.00000 0.00071
243 6.63500 1282.29033 1314.00000 0.00076
244 6.65000 1205.01113 1257.00000 0.00080
245 6.66500 1139.37707 1149.00000 0.00087
246 6.68000 1083.16319 1065.00000 0.00094
247 6.69500 1034.64553 1045.00000 0.00096
248 6.71000 992.47374 975.00000 0.00103
249 6.72500 955.57917 937.00000 0.00107
250 6.74000 923.10791 870.00000 0.00115
251 6.75500 894.37144 862.00000 0.00116
252 6.77000 868.80986 800.00000 0.00125
253 6.78500 845.96424 779.00000 0.00128
254 6.80000 825.45566 786.00000 0.00127
255 6.81500 806.96904 771.00000 0.00130
256 6.83000 790.24070 714.00000 0.00140
257 6.84500 775.04864 750.00000 0.00133
258 6.86000 761.20489 718.00000 0.00139
259 6.87500 748.54942 753.00000 0.00133
260 6.89000 736.94531 722.00000 0.00139
261 6.90500 726.27485 738.00000 0.00136
262 6.92000 716.43641 704.00000 0.00142
263 6.93500 707.34185 658.00000 0.00152
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1951 32.25500 352.93294 354.00000 0.00282
1952 32.27000 356.54475 352.00000 0.00284
1953 32.28500 353.26914 345.00000 0.00290
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1956 32.33000 321.00857 316.00000 0.00316
1957 32.34500 311.38102 314.00000 0.00318
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1961 32.40500 305.11902 317.00000 0.00315
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1963 32.43500 323.48785 328.00000 0.00305
1964 32.45000 338.91111 338.00000 0.00296
1965 32.46500 358.96880 324.00000 0.00309
1966 32.48000 383.83048 389.00000 0.00257
1967 32.49500 413.24679 417.00000 0.00240
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1970 32.54000 513.42584 493.00000 0.00203
1971 32.55500 539.34288 551.00000 0.00181
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1977 32.64500 436.73087 452.00000 0.00221
1978 32.66000 401.49693 423.00000 0.00236
1979 32.67500 369.92998 380.00000 0.00263
1980 32.69000 343.04786 377.00000 0.00265
1981 32.70500 320.92432 382.00000 0.00262
1982 32.72000 303.11838 311.00000 0.00322
1983 32.73500 289.01315 289.00000 0.00346
1984 32.75000 278.00451 297.00000 0.00337
1985 32.76500 269.57928 266.00000 0.00376
1986 32.78000 263.36310 248.00000 0.00403
1987 32.79500 259.07831 258.00000 0.00388
1988 32.81000 256.52179 247.00000 0.00405
1989 32.82500 255.56442 252.00000 0.00397
1990 32.84000 256.10049 260.00000 0.00385
1991 32.85500 257.99574 261.00000 0.00383
1992 32.87000 261.02249 261.00000 0.00383
1993 32.88500 264.81548 235.00000 0.00426
1994 32.90000 268.77974 248.00000 0.00403
1995 32.91500 272.08430 255.00000 0.00392
1996 32.93000 273.74624 256.00000 0.00391
1997 32.94500 272.96240 262.00000 0.00382
1998 32.96000 269.56941 259.00000 0.00386
1999 32.97500 264.23916 246.00000 0.00407
2000 32.99000 258.13684 255.00000 0.00392
2001 33.00500 252.35261 245.00000 0.00408
2002 33.02000 247.58797 236.00000 0.00424
2003 33.03500 244.17405 209.00000 0.00478
2004 33.05000 242.22437 227.00000 0.00441
2005 33.06500 241.77069 240.00000 0.00417
2006 33.08000 242.84278 253.00000 0.00395
2007 33.09500 245.50199 248.00000 0.00403
2008 33.11000 249.84163 254.00000 0.00394
2009 33.12500 255.95845 255.00000 0.00392
2010 33.14000 263.89420 276.00000 0.00362
2011 33.15500 273.54837 311.00000 0.00322
2012 33.17000 284.56828 320.00000 0.00312
2013 33.18500 296.22325 320.00000 0.00312
2014 33.20000 307.28556 342.00000 0.00292
2015 33.21500 316.01268 371.00000 0.00270
2016 33.23000 320.43460 390.00000 0.00256
2017 33.24500 319.10323 373.00000 0.00268
2018 33.26000 311.99000 319.00000 0.00313
2019 33.27500 300.69440 292.00000 0.00342
2020 33.29000 287.60346 328.00000 0.00305
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5388 83.81000 84.84831 91.00000 0.01099
5389 83.82500 84.04221 94.00000 0.01064
5390 83.84000 83.24385 79.00000 0.01266
5391 83.85500 82.45996 83.00000 0.01205
5392 83.87000 81.69641 94.00000 0.01064
5393 83.88500 80.95814 90.00000 0.01111
5394 83.90000 80.24927 84.00000 0.01190
5395 83.91500 79.57311 84.00000 0.01190
5396 83.93000 78.93228 86.00000 0.01163
5397 83.94500 78.32881 79.00000 0.01266
5398 83.96000 77.76416 77.00000 0.01299
5399 83.97500 77.23933 85.00000 0.01176
5400 83.99000 76.75488 85.00000 0.01176
5401 84.00500 76.31097 77.00000 0.01299
5402 84.02000 75.90744 72.00000 0.01389
5403 84.03500 75.54378 73.00000 0.01370
5404 84.05000 75.21921 91.00000 0.01099
5405 84.06500 74.93269 78.00000 0.01282
5406 84.08000 74.68298 65.00000 0.01538
5407 84.09500 74.46862 73.00000 0.01370
5408 84.11000 74.28800 81.00000 0.01235
5409 84.12500 74.13935 73.00000 0.01370
5410 84.14000 74.02078 79.00000 0.01266
5411 84.15500 73.93029 85.00000 0.01176
5412 84.17000 73.86576 78.00000 0.01282
5413 84.18500 73.82497 76.00000 0.01316
5414 84.20000 73.80555 77.00000 0.01299
5415 84.21500 73.80481 77.00000 0.01299
5416 84.23000 73.82093 82.00000 0.01220
5417 84.24500 73.85091 70.00000 0.01429
5418 84.26000 73.89204 73.00000 0.01370
5419 84.27500 73.94154 82.00000 0.01220
5420 84.29000 73.99663 83.00000 0.01205
5421 84.30500 74.05455 86.00000 0.01163
5422 84.32000 74.11262 86.00000 0.01163
5423 84.33500 74.16837 78.00000 0.01282
5424 84.35000 74.21963 73.00000 0.01370
5425 84.36500 74.26458 70.00000 0.01429
5426 84.38000 74.30188 82.00000 0.01220
5427 84.39500 74.33072 85.00000 0.01176
5428 84.41000 74.35071 78.00000 0.01282
5429 84.42500 74.36127 80.00000 0.01250
5430 84.44000 74.36476 76.00000 0.01316
5431 84.45500 74.36332 76.00000 0.01316
5432 84.47000 74.35783 75.00000 0.01333
5433 84.48500 74.35029 80.00000 0.01250
5434 84.50000 74.34293 76.00000 0.01316
5435 84.51500 74.33906 74.00000 0.01351
5436 84.53000 74.34051 85.00000 0.01176
5437 84.54500 74.34951 73.00000 0.01370
5438 84.56000 74.36806 71.00000 0.01408
5439 84.57500 74.39791 86.00000 0.01163
5440 84.59000 74.44047 89.00000 0.01124
5441 84.60500 74.49686 81.00000 0.01235
5442 84.62000 74.56784 79.00000 0.01266
5443 84.63500 74.65384 85.00000 0.01176
5444 84.65000 74.75491 89.00000 0.01124
5445 84.66500 74.87074 99.00000 0.01010
5446 84.68000 75.00067 89.00000 0.01124
5447 84.69500 75.14355 77.00000 0.01299
5448 84.71000 75.29746 79.00000 0.01266
5449 84.72500 75.46219 72.00000 0.01389
5450 84.74000 75.63500 70.00000 0.01429
5451 84.75500 75.81377 84.00000 0.01190
5452 84.77000 75.99626 70.00000 0.01429
5453 84.78500 76.18024 75.00000 0.01333
5454 84.80000 76.36361 83.00000 0.01205
5455 84.81500 76.54442 90.00000 0.01111
5456 84.83000 76.72100 70.00000 0.01429
5457 84.84500 76.89191 68.00000 0.01471
5458 84.86000 77.05599 77.00000 0.01299
5459 84.87500 77.21228 100.00000 0.01000
5460 84.89000 77.35998 91.00000 0.01099
5461 84.90500 77.49842 67.00000 0.01493
5462 84.92000 77.62705 71.00000 0.01408
5463 84.93500 77.74552 69.00000 0.01449
5464 84.95000 77.85377 85.00000 0.01176
5465 84.96500 77.95212 86.00000 0.01163
5466 84.98000 78.04149 72.00000 0.01389
5467 84.99500 78.12345 69.00000 0.01449
5468 85.01000 78.20033 87.00000 0.01149
5469 85.02500 78.27521 99.00000 0.01010
5470 85.04000 78.35186 85.00000 0.01176
5471 85.05500 78.43464 90.00000 0.01111
5472 85.07000 78.52828 82.00000 0.01220
5473 85.08500 78.63777 84.00000 0.01190
5474 85.10000 78.76818 97.00000 0.01031
5475 85.11500 78.92453 90.00000 0.01111
5476 85.13000 79.11166 82.00000 0.01220
5477 85.14500 79.33428 84.00000 0.01190
5478 85.16000 79.59679 71.00000 0.01408
5479 85.17500 79.90334 72.00000 0.01389
5480 85.19000 80.25784 84.00000 0.01190
5481 85.20500 80.66397 92.00000 0.01087
5482 85.22000 81.12513 84.00000 0.01190
5483 85.23500 81.64449 86.00000 0.01163
5484 85.25000 82.22473 85.00000 0.01176
5485 85.26500 82.86855 74.00000 0.01351
5486 85.28000 83.57871 79.00000 0.01266
5487 85.29500 84.35668 71.00000 0.01408
5488 85.31000 85.20383 69.00000 0.01449
5489 85.32500 86.12095 87.00000 0.01149
5490 85.34000 87.10813 85.00000 0.01176
5491 85.35500 88.16461 101.00000 0.00990
5492 85.37000 89.28868 81.00000 0.01235
5493 85.38500 90.47748 84.00000 0.01190
5494 85.40000 91.72686 80.00000 0.01250
5495 85.41500 93.03125 86.00000 0.01163
5496 85.43000 94.38355 80.00000 0.01250
5497 85.44500 95.77511 87.00000 0.01149
5498 85.46000 97.19605 92.00000 0.01087
5499 85.47500 98.63466 89.00000 0.01124
5500 85.49000 100.07810 95.00000 0.01053
5501 85.50500 101.51250 96.00000 0.01042
5502 85.52000 102.92357 79.00000 0.01266
5503 85.53500 104.29638 97.00000 0.01031
5504 85.55000 105.61611 99.00000 0.01010
5505 85.56500 106.86822 112.00000 0.00893
5506 85.58000 108.03876 112.00000 0.00893
5507 85.59500 109.11450 110.00000 0.00909
5508 85.61000 110.08312 115.00000 0.00870
5509 85.62500 110.93343 106.00000 0.00943
5510 85.64000 111.65573 110.00000 0.00909
5511 85.65500 112.24188 122.00000 0.00820
5512 85.67000 112.68591 104.00000 0.00962
5513 85.68500 112.98444 106.00000 0.00943
5514 85.70000 113.13702 107.00000 0.00935
5515 85.71500 113.14646 112.00000 0.00893
5516 85.73000 113.01891 120.00000 0.00833
5517 85.74500 112.76378 119.00000 0.00840
5518 85.76000 112.39339 125.00000 0.00800
5519 85.77500 111.92260 109.00000 0.00917
5520 85.79000 111.36826 137.00000 0.00730
5521 85.80500 110.74864 105.00000 0.00952
5522 85.82000 110.08293 117.00000 0.00855
5523 85.83500 109.39077 90.00000 0.01111
5524 85.85000 108.69187 107.00000 0.00935
5525 85.86500 108.00570 105.00000 0.00952
5526 85.88000 107.35121 91.00000 0.01099
5527 85.89500 106.74666 99.00000 0.01010
5528 85.91000 106.20945 94.00000 0.01064
5529 85.92500 105.75598 103.00000 0.00971
5530 85.94000 105.40154 97.00000 0.01031
5531 85.95500 105.16012 96.00000 0.01042
5532 85.97000 105.04430 91.00000 0.01099
5533 85.98500 105.06503 91.00000 0.01099
5534 86.00000 105.23134 113.00000 0.00885
5535 86.01500 105.55003 106.00000 0.00943
5536 86.03000 106.02791 98.00000 0.01020
5537 86.04500 106.66721 99.00000 0.01010
5538 86.06000 107.46881 113.00000 0.00885
5539 86.07500 108.43125 104.00000 0.00962
5540 86.09000 109.55070 103.00000 0.00971
5541 86.10500 110.82090 101.00000 0.00990
5542 86.12000 112.23314 97.00000 0.01031
5543 86.13500 113.77624 108.00000 0.00926
5544 86.15000 115.43657 104.00000 0.00962
5545 86.16500 117.19810 114.00000 0.00877
5546 86.18000 119.04247 111.00000 0.00901
5547 86.19500 120.94916 118.00000 0.00847
5548 86.21000 122.89570 105.00000 0.00952
5549 86.22500 124.85795 110.00000 0.00909
5550 86.24000 126.81043 111.00000 0.00901
5551 86.25500 128.72681 107.00000 0.00935
5552 86.27000 130.58026 114.00000 0.00877
5553 86.28500 132.34391 107.00000 0.00935
5554 86.30000 133.99143 122.00000 0.00820
5555 86.31500 135.49764 142.00000 0.00704
5556 86.33000 136.83926 153.00000 0.00654
5557 86.34500 137.99574 142.00000 0.00704
5558 86.36000 138.95028 131.00000 0.00763
5559 86.37500 139.69084 121.00000 0.00826
5560 86.39000 140.21098 122.00000 0.00820
5561 86.40500 140.51040 129.00000 0.00775
5562 86.42000 140.59509 128.00000 0.00781
5563 86.43500 140.47691 120.00000 0.00833
5564 86.45000 140.17274 120.00000 0.00833
5565 86.46500 139.70326 125.00000 0.00800
5566 86.48000 139.09162 141.00000 0.00709
5567 86.49500 138.36214 137.00000 0.00730
5568 86.51000 137.53917 146.00000 0.00685
5569 86.52500 136.64617 129.00000 0.00775
5570 86.54000 135.70514 123.00000 0.00813
5571 86.55500 134.73615 137.00000 0.00730
5572 86.57000 133.75710 141.00000 0.00709
5573 86.58500 132.78352 136.00000 0.00735
5574 86.60000 131.82844 124.00000 0.00806
5575 86.61500 130.90224 131.00000 0.00763
5576 86.63000 130.01237 136.00000 0.00735
5577 86.64500 129.16312 126.00000 0.00794
5578 86.66000 128.35813 111.00000 0.00901
5579 86.67500 127.59598 113.00000 0.00885
5580 86.69000 126.87387 115.00000 0.00870
5581 86.70500 126.18736 116.00000 0.00862
5582 86.72000 125.53095 121.00000 0.00826
5583 86.73500 124.89871 129.00000 0.00775
5584 86.75000 124.28622 143.00000 0.00699
5585 86.76500 123.69062 119.00000 0.00840
5586 86.78000 123.11016 98.00000 0.01020
5587 86.79500 122.54614 111.00000 0.00901
5588 86.81000 122.00177 137.00000 0.00730
5589 86.82500 121.48228 116.00000 0.00862
5590 86.84000 120.99416 116.00000 0.00862
5591 86.85500 120.54436 119.00000 0.00840
5592 86.87000 120.13950 113.00000 0.00885
5593 86.88500 119.78511 117.00000 0.00855
5594 86.90000 119.48496 107.00000 0.00935
5595 86.91500 119.24070 116.00000 0.00862
5596 86.93000 119.05155 110.00000 0.00909
5597 86.94500 118.91428 127.00000 0.00787
5598 86.96000 118.82332 127.00000 0.00787
5599 86.97500 118.77102 131.00000 0.00763
5600 86.99000 118.74797 126.00000 0.00794
5601 87.00500 118.74334 111.00000 0.00901
5602 87.02000 118.74530 120.00000 0.00833
5603 87.03500 118.74133 112.00000 0.00893
5604 87.05000 118.71856 115.00000 0.00870
5605 87.06500 118.66412 117.00000 0.00855
5606 87.08000 118.56551 120.00000 0.00833
5607 87.09500 118.41103 129.00000 0.00775
5608 87.11000 118.19023 126.00000 0.00794
5609 87.12500 117.89443 132.00000 0.00758
5610 87.14000 117.51693 129.00000 0.00775
5611 87.15500 117.05360 124.00000 0.00806
5612 87.17000 116.50427 122.00000 0.00820
5613 87.18500 115.86946 113.00000 0.00885
5614 87.20000 115.15252 110.00000 0.00909
5615 87.21500 114.35843 117.00000 0.00855
5616 87.23000 113.49314 106.00000 0.00943
5617 87.24500 112.56304 111.00000 0.00901
5618 87.26000 111.57446 123.00000 0.00813
5619 87.27500 110.53348 98.00000 0.01020
5620 87.29000 109.44588 94.00000 0.01064
5621 87.30500 108.31732 95.00000 0.01053
5622 87.32000 107.15365 106.00000 0.00943
5623 87.33500 105.96129 110.00000 0.00909
5624 87.35000 104.74753 112.00000 0.00893
5625 87.36500 103.52065 110.00000 0.00909
5626 87.38000 102.28996 114.00000 0.00877
5627 87.39500 101.06566 108.00000 0.00926
5628 87.41000 99.85848 109.00000 0.00917
5629 87.42500 98.67930 110.00000 0.00909
5630 87.44000 97.53877 110.00000 0.00909
5631 87.45500 96.44665 100.00000 0.01000
5632 87.47000 95.41236 96.00000 0.01042
5633 87.48500 94.44399 102.00000 0.00980
5634 87.50000 93.54795 103.00000 0.00971
5635 87.51500 92.72920 107.00000 0.00935
5636 87.53000 91.99133 103.00000 0.00971
5637 87.54500 91.33942 105.00000 0.00952
5638 87.56000 90.77396 96.00000 0.01042
5639 87.57500 90.29579 88.00000 0.01136
5640 87.59000 89.90498 83.00000 0.01205
5641 87.60500 89.60094 91.00000 0.01099
5642 87.62000 89.38249 97.00000 0.01031
5643 87.63500 89.24796 103.00000 0.00971
5644 87.65000 89.19522 96.00000 0.01042
5645 87.66500 89.22165 88.00000 0.01136
5646 87.68000 89.32408 113.00000 0.00885
5647 87.69500 89.49877 107.00000 0.00935
5648 87.71000 89.74128 102.00000 0.00980
5649 87.72500 90.04645 98.00000 0.01020
5650 87.74000 90.40838 95.00000 0.01053
5651 87.75500 90.82044 96.00000 0.01042
5652 87.77000 91.27541 117.00000 0.00855
5653 87.78500 91.76559 112.00000 0.00893
5654 87.80000 92.28310 91.00000 0.01099
5655 87.81500 92.82011 93.00000 0.01075
5656 87.83000 93.36916 94.00000 0.01064
5657 87.84500 93.92364 99.00000 0.01010
5658 87.86000 94.47766 96.00000 0.01042
5659 87.87500 95.02643 117.00000 0.00855
5660 87.89000 95.56623 114.00000 0.00877
5661 87.90500 96.09427 110.00000 0.00909
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5663 87.93500 97.10738 106.00000 0.00943
5664 87.95000 97.58958 103.00000 0.00971
5665 87.96500 98.05378 115.00000 0.00870
5666 87.98000 98.49844 96.00000 0.01042
5667 87.99500 98.92171 85.00000 0.01176
5668 88.01000 99.32139 83.00000 0.01205
5669 88.02500 99.69492 103.00000 0.00971
5670 88.04000 100.03976 102.00000 0.00980
5671 88.05500 100.35310 102.00000 0.00980
5672 88.07000 100.63237 114.00000 0.00877
5673 88.08500 100.87538 96.00000 0.01042
5674 88.10000 101.08052 100.00000 0.01000
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5676 88.13000 101.37428 120.00000 0.00833
5677 88.14500 101.46332 105.00000 0.00952
5678 88.16000 101.51528 97.00000 0.01031
5679 88.17500 101.53199 120.00000 0.00833
5680 88.19000 101.51574 126.00000 0.00794
5681 88.20500 101.46919 113.00000 0.00885
5682 88.22000 101.39533 96.00000 0.01042
5683 88.23500 101.29741 108.00000 0.00926
5684 88.25000 101.17873 126.00000 0.00794
5685 88.26500 101.04267 97.00000 0.01031
5686 88.28000 100.89432 113.00000 0.00885
5687 88.29500 100.73657 101.00000 0.00990
5688 88.31000 100.57278 87.00000 0.01149
5689 88.32500 100.40580 94.00000 0.01064
5690 88.34000 100.23781 105.00000 0.00952
5691 88.35500 100.07009 105.00000 0.00952
5692 88.37000 99.90299 99.00000 0.01010
5693 88.38500 99.73591 112.00000 0.00893
5694 88.40000 99.56744 101.00000 0.00990
5695 88.41500 99.39548 106.00000 0.00943
5696 88.43000 99.21750 106.00000 0.00943
5697 88.44500 99.03075 107.00000 0.00935
5698 88.46000 98.83255 103.00000 0.00971
5699 88.47500 98.62047 106.00000 0.00943
5700 88.49000 98.39260 91.00000 0.01099
5701 88.50500 98.14771 95.00000 0.01053
5702 88.52000 97.88536 110.00000 0.00909
5703 88.53500 97.60585 107.00000 0.00935
5704 88.55000 97.31153 109.00000 0.00917
5705 88.56500 97.00483 106.00000 0.00943
5706 88.58000 96.68964 97.00000 0.01031
5707 88.59500 96.37095 105.00000 0.00952
5708 88.61000 96.05462 104.00000 0.00962
5709 88.62500 95.74726 95.00000 0.01053
5710 88.64000 95.45582 81.00000 0.01235
5711 88.65500 95.18731 90.00000 0.01111
5712 88.67000 94.94981 93.00000 0.01075
5713 88.68500 94.74978 102.00000 0.00980
5714 88.70000 94.59373 89.00000 0.01124
5715 88.71500 94.48760 88.00000 0.01136
5716 88.73000 94.43666 83.00000 0.01205
5717 88.74500 94.44533 89.00000 0.01124
5718 88.76000 94.51772 95.00000 0.01053
5719 88.77500 94.65714 79.00000 0.01266
5720 88.79000 94.86588 96.00000 0.01042
5721 88.80500 95.14575 97.00000 0.01031
5722 88.82000 95.49783 90.00000 0.01111
5723 88.83500 95.92253 93.00000 0.01075
5724 88.85000 96.41955 88.00000 0.01136
5725 88.86500 96.98788 84.00000 0.01190
5726 88.88000 97.62573 77.00000 0.01299
5727 88.89500 98.33055 89.00000 0.01124
5728 88.91000 99.09895 96.00000 0.01042
5729 88.92500 99.92672 103.00000 0.00971
5730 88.94000 100.80879 92.00000 0.01087
5731 88.95500 101.73930 91.00000 0.01099
5732 88.97000 102.71160 83.00000 0.01205
5733 88.98500 103.71846 89.00000 0.01124

#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             
? #Can find this by looking at line numbers in table below
_reflns_limit_h_min              0
_reflns_limit_h_max              20
_reflns_limit_k_min              -24
_reflns_limit_k_max              21
_reflns_limit_l_min              -6
_reflns_limit_l_max              6
_reflns_d_resolution_high        1.09473
_reflns_d_resolution_low         13.70501
# start Validation Reply Form
_vrf_ATOM006_I                   
;
PROBLEM: _atom_site_U_iso_or_equiv is missing
RESPONSE: Thermal parameters quoted in Beq
;
# end Validation Reply Form
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
_chemical_name_systematic        STA-12(Cd)
_exptl_crystal_colour            White
_exptl_crystal_description       Powder
_exptl_crystal_recrystallization_method 'Flow synthesis'
