indices de miller B100-2 B30Y70-2 B50Y50-2 B70Y30-2 Y100-2

111 5.661 5.702 5.708 5.704 5.729

200 6.546 6.619 6.366 6.587 6.615
220 9.352 9.415 9.458 9.49
311 10.229 10.306 10.272 10.554 11.009
222 11.566 11.461 11.387 11.407 11.489
400 12.705 12.818 12.73 12.86
511 17.100 17.199 17.151 16.184
531 19.127 19.305 19.136 19.594
442 22.684 20.932
551 23.592 23.709
800 27.863 26.577 26.434
753 32.196 30.619
666 35.096 34.026
1111 38.117 39.029

Synthesis and characterization of Uio-67 BNDC MOF

 Fm-3m
MOFs a Vol celda Rwp
B100-2 32.220 33,452 13.10
B30Y70-2 28.1593 22,328 6.26
B50Y50-2 32.2956 33,684 8.54
B70Y30-2 33.8916 38,929 9.46
Y100-2 33.1115 360,302 8.03

Pm-3n
MOFs a Vol celda Rwp
B100-2 28.1375 22,277 10.09
B30Y70-2 26.2184 18,022 6.67
B50Y50-2 27.8180 21,526 6.07
B70Y30-2 26.8914 19,446 7.51
Y100-2 26.9223 19,513 7.52

Ref: The First One-Pot Synthesis of Metal–Organi

Functionalised with Two Transition-Metal Co

Pn-3m
MOFs a Vol celda Rwp
B100-2 25.7740 17121 13.276
B30Y70-2 25.0123 15,648 5.575
B50Y50-2 26.1399 17,861 7.252
B70Y30-2 26.1710 17,925 6.057
Y100-2 26.0228 17,622 6.117
 Sistema cristalino Cúbico
Grupo puntual Oh
Grupo espacial Fm-3m
Parámetros de celda (a=b=c) 30.19

Sistema cristalino Cúbico

Grupo puntual Oh
Grupo espacial Pm-3n
Parámetros de celda (a=b=c) 27.0942
CCDC 889530

Ref: The First One-Pot Synthesis of Metal–Organic Frameworks

Functionalised with Two Transition-Metal Complexes

Sistema cristalino Cúbico

Grupo puntual Oh
Grupo espacial Pn-3m
Parámetros de celda (a=b=c)
 Name Position Angle d Value Net Intensity Gross Intensity
Peak #1 5.221 5.220635 16.91373 427.8992 3449.822
Peak #2 5.661 5.660601 15.60007 10643.09 13641.38
Peak #3 6.324 6.323897 13.96523 7424.911 10282.89
Peak #4 6.546 6.54608 13.49172 1370.25 4153.016
Peak #5 9.352 9.351756 9.449341 346.2595 2074.458
Peak #6 9.468 9.467762 9.333819 410.8832 2133.343
Peak #7 10.229 10.22896 8.640877 1031.629 2620.902
Peak #8 11.361 11.36107 7.782247 2812.25 4058.132
Peak #9 11.566 11.56617 7.644701 90.81262 1247.075
Peak #10 12.705 12.70467 6.962082 1547.652 2461.165
Peak #11 14.662 14.66206 6.036749 103.5494 868.53
Peak #12 15.045 15.04454 5.884125 85.45325 823.4527
Peak #13 17.100 17.09974 5.181268 460.9641 1263.172
Peak #14 17.318 17.31786 5.116498 315.7463 1121.45
Peak #15 18.014 18.01439 4.920207 103.7891 925.8
Peak #16 19.127 19.12724 4.636378 652.8772 1507.926
Peak #17 22.684 22.68381 3.916847 163.831 1105.594
Peak #18 23.592 23.59231 3.768031 118.1486 1109.917
Peak #19 25.07 25.06956 3.549243 148.4537 1222.927
Peak #20 25.648 25.64849 3.470428 99.71826 1179.559
Peak #21 27.863 27.86332 3.199394 91.58667 1192.792
Peak #22 28.161 28.16143 3.166199 84.36511 1196.319
Peak #23 32.196 32.19604 2.778044 83.00476 1080.609
Peak #24 34.606 34.60554 2.589931 94.17389 949.257
Peak #25 35.096 35.096 2.554852 112.4264 949.4078
Peak #26 38.117 38.11721 2.359011 115.0353 833.6385
Peak #27 40.691 40.69135 2.215523 153.5315 854.2406
Peak #28 43.600 43.60015 2.074217 86.59741 831.9673
Peak #29 48.730 48.73043 1.867161 71.60748 768.3181
Peak #30 49.801 49.80074 1.82951 78.06042 770.0787
Peak #31 73.987 73.98714 1.280152 48.85794 415.2695
Peak #32 75.664 75.6638 1.255896 54.86047 423.1178
 Name Position Angle d Value Net Intensity Gross Intensity
Peak #1 5.092 5.091512 17.34238 323.8765 5155.763
Peak #2 5.702 5.701688 15.48775 2448.786 6815.721
Peak #3 6.386 6.385789 13.83002 2736.444 6254.494
Peak #4 6.619 6.618999 13.34325 220.5271 3369.985
Peak #5 10.306 10.30618 8.576308 256.8145 1526.828
Peak #6 11.461 11.46069 7.714822 674.8445 1733.63
Peak #7 12.818 12.81767 6.90096 529.2256 1444.88
Peak #8 17.199 17.19916 5.15154 103.3469 872.3873
Peak #9 17.499 17.49901 5.063937 191.7814 976.635
Peak #10 19.305 19.30541 4.593987 142.2497 994.9705
Peak #11 20.932 20.93223 4.240479 92.32642 935.8842
Peak #12 30.619 30.61907 2.917433 83.77795 1199.68
Peak #13 34.026 34.02569 2.632729 79.27502 940.684
Peak #14 39.029 39.02931 2.305956 71.65546 702
Peak #15 44.566 44.56588 2.031485 66.85693 741.1337
Peak #16 50.6 50.60047 1.802455 79.51691 727.4103
Peak #17 51.922 51.92237 1.759631 82.11749 724.9286
Peak #18 74.059 74.0593 1.279083 68.49054 402.499
Peak #19 81.631 81.63074 1.178507 51.67999 367.875
Peak #20 87.544 87.54424 1.113485 44.42712 339.4414
Peak #21 89.811 89.81136 1.091166 53.28284 346.674
 Name Position Angle d Value Net Intensity Gross Intensity
Peak #1 5.708 5.708485 15.46932 5359.626 7674.975
Peak #2 6.366 6.36622 13.87248 2642.773 4911.502
Peak #3 6.587 6.587109 13.40778 1457.06 3683.511
Peak #4 9.415 9.415095 9.385913 791.7041 2346.086
Peak #5 10.272 10.2723 8.604521 231.6455 1695.086
Peak #6 10.968 10.96833 8.060004 183.756 1494.822
Peak #7 11.387 11.38721 7.764439 800.9327 1990.85
Peak #8 12.73 12.72955 6.94853 366.4551 1171.451
Peak #9 15.996 15.99563 5.536336 72.58264 672.6698
Peak #10 17.151 17.15066 5.165998 122.0063 777.91
Peak #11 17.716 17.71614 5.002359 118.3168 764.6984
Peak #12 17.96 17.96005 4.934969 90.30219 761.0735
Peak #13 19.136 19.1364 4.634178 187.1074 916.9814
Peak #14 76.377 76.37712 1.245933 48.60985 302.1183
 Name Position Angle d Value Net Intensity Gross Intensity
Peak #1 5.704 5.704033 15.48139 8451.906 11580.87
Peak #2 6.587 6.586664 13.40868 2825.846 5726.47
Peak #3 9.347 9.346786 9.454354 1116.623 2868.887
Peak #4 9.458 9.457753 9.343675 794.3652 2558.369
Peak #5 10.554 10.55402 8.375462 102.8485 1771.548
Peak #6 10.945 10.94487 8.077229 422.4092 2024.687
Peak #7 11.407 11.40732 7.750795 415.0941 1842.403
Peak #8 14.357 14.35667 6.164468 121.8371 926.7767
Peak #9 19.594 19.59435 4.526891 96.54187 1110.848
Peak #10 19.832 19.83152 4.473285 189.6799 1237.103
Peak #11 23.709 23.70871 3.749794 113.9271 1152.207
Peak #12 26.577 26.57747 3.351193 101.5926 1116.833
Peak #13 51.497 51.49695 1.773164 65.5296 581.6485
Peak #14 57.148 57.14808 1.610516 60.37811 558.4971
Peak #15 69.858 69.85809 1.345358 54.37036 328.5435
Peak #16 81.537 81.53697 1.179625 53.34822 305.959
 Name Position Angle d Value Net Intensity Gross Intensity
Peak #1 5.729 5.728538 15.41522 8664.223 12401.41
Peak #2 6.615 6.614901 13.35151 2779.052 6460.043
Peak #3 9.49 9.489849 9.312145 1206.629 3560.612
Peak #4 11.009 11.00868 8.030552 267.3108 2320.131
Peak #5 11.489 11.48898 7.695889 381.3174 2178.915
Peak #6 12.86 12.85986 6.878414 97.75037 1224.552
Peak #7 13.077 13.07722 6.764567 90.21484 1173.86
Peak #8 14.494 14.49403 6.106355 117.8229 1165.618
Peak #9 16.184 16.18364 5.472438 90.79065 978.5314
Peak #10 26.434 26.4344 3.369005 107.1307 1486.216
Peak #11 44.076 44.07642 2.052902 90.44275 1149.518
Peak #12 57.632 57.63155 1.598149 104.5731 847.3659
Peak #13 57.768 57.76796 1.5947 72.19763 820.06
Peak #14 71.893 71.89336 1.312194 64.18698 515.499
Peak #15 74.007 74.00685 1.27986 80.49188 499.6274