Table 1 Summary of X-ray data collection conditions and refinement results.

From: A quantum crystallographic protocol for general use

 

Resolution (Å)/CCDC-no

Wavelength*

Temperature

Crystal/crystallographic chirality

HAR/XCW/MM

R-value

Residual density e/Å3 (max/min)

1

0.491/

2309624

Ag

100 K

Natural shape 1

LS§

Yes/yes/yes

0.0118

0.0104

0.0110

0.110/− 0.076

0.089/− 0.072

0.090/− 0.082

2

0.805/

2309650

Cu

100 K

Natural shape 1

LS

Yes/yes/no

0.0100

0.0076

N/A

0.078/− 0.053

0.052/− 0.044

N/A

3

0.541/

2309729

Mo**

100 K

Natural shape 1

LS

Yes/yes/yes

0.0157

0.0141

0.0147

0.119/− 0.136

0.103/− 0.116

0.121/− 0.118

4

0.460/

2310481

Mo#

100 K

Natural shape 4

LS

Yes/yes/no

0.0078

0.0072

N/A

0.099/− 0.065

0.101/− 0.059

N/A

5

0.513/

2310470

Mo#

100 K

Natural shape 2

LS

Yes/yes/no

0.0100

0.0089

N/A

0.189/− 0.072

0.165/− 0.102

N/A

6

0.417/

2310479

Synchrotron SPring-8

100 K

Natural shape 5

LS

Yes/yes/no

0.0088

0.0092

N/A

0.111/− 0.104

0.065/− 0.077

N/A

7

0.436/

2310478

Synchrotron SPring-8

100 K

Natural shape 6

LS

Yes/yes/no

0.0107

0.0101

N/A

0.113/− 0.167

0.088/− 0.103

N/A

8

0.491/

2310480

Synchrotron SPring-8

100 K

Natural shape 7

LS

Yes/yes/no

0.0157

0.0119

N/A

0.282/− 0.516

0.184/− 0.223

N/A

9

0.532/

2309730

Ag

150 K

Natural shape 1

LS

Yes/yes/no

0.0110

0.0093

N/A

0.091/− 0.059

0.075/− 0.053

N/A

10

0.802/

2309737

Cu

150 K

Natural shape 1

LS

Yes/yes/no

0.0070

0.0059

N/A

0.070/− 0.046

0.051/− 0.038

N/A

11

0.694/

2309738

Ag

292 K

Natural shape 2

LS

Yes/yes/no

0.0141

0.0103

N/A

0.108/− 0.052

0.064/− 0.044

N/A

12

0.748/

CCDC- 2309739

Mo**

292 K

Natural shape 2

LS

Yes/yes/no

0.0133

0.0109

N/A

0.069/− 0.060

0.048/− 0.055

N/A

13

0.623/

2310190

Ag

292 K

Test crystal 1

RS§

Yes/yes/no

0.0112

0.0096

N/A

0.089/− 0.044

0.094/− 0.090

N/A

14

0.620/

2310191

Mo**

292 K

Test crystal 1

RS

Yes/yes/no

0.0125

0.0115

N/A

0.075/− 0.070

0.095/− 0.097

N/A

15

0.806/

2310482

Cu

292 K

Test crystal 2

LS

Yes/yes/no

0.0110

0.0062

N/A

0.070/− 0.076

0.026/− 0.029

N/A

16

0.657/

2310193

Mo**

292 K

Test crystal 2

LS

Yes/yes/yes

0.0164

0.0135

0.0141

0.087/− 0.073

0.058/− 0.058

0.066/− 0.066

17

0.628/

2310192

Ag

292 K

Test crystal 2

LS

Yes/yes/yes

0.0178

0.0146

0.0143

0.145/− 0.091

0.076/− 0.069

0.072/− 0.066

18

0.807/

2310197

Cu

292 K

Natural shape 2

LS

Yes/yes/no

0.0099

0.0088

N/A

0.048/− 0.053

0.055/− 0.073

N/A

19

0.789/

2310198

Cu

292 K

Test crystal 1

RS

Yes/yes/no

0.0120

0.0097

N/A

0.081/− 0.050

0.105/− 0.035

N/A

20

0.807/

2310199

Cu

292 K

Natural shape 3

LS

Yes/yes/no

0.0097

0.0083

N/A

0.059/− 0.057

0.046/− 0.059

N/A

21

0.787/

2310195

Cu

292 K

Test crystal 3

LS

Yes/yes/no

0.0125

0.0094

N/A

0.097/− 0.095

0.059/− 0.044

N/A

22

0.800/

2310196

Cu

292 K

Test crystal 4

LS

Yes/yes/no

0.0103

0.0099

N/A

0.059/− 0.072

0.061/− 0.067

N/A

23

0.784/

2310194

Cu

292 K

Test crystal 5

RS

Yes/yes/no

0.0108

0.0093

N/A

0.077/− 0.053

0.057/− 0.047

N/A

  1. *Wavelength: Ag = 0.56087 Å; Mo = 0.71073 Å; Cu = 1.54184 Å; Synchrotron SPring8 = 0.2483 Å.
  2. #Synergy-R diffractometer.
  3. **SuperNova diffractometer.
  4. §LS = left-handed screw axis; RS = right-handed screw axis.