Diffraction Structure

checkCIF/PLATON validation

Pale yellow [Mn(mu-pz)(mu-Cl)2]n crystals · Single Crystal

Validation report run without supplied structure factors, so the full set of tests could not be run.

Temperature: 150
Geometry: CIF validation
Context: pristine framework
Measurement source: 1 · checkCIF/PLATON report

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Possible pseudo/new space group suggested by ADDSYM	C2/m	—	—	SI Table Qualitative	2 · Alert level A
checkCIF data completeness	0.965	—	—	SI Table Exact Reported	1 · Datablock I · checkCIF summary
checkCIF level A alert count	4 ALERT level A	—	—	SI Table Exact Reported	2 · Alert summary

Single-crystal X-ray diffraction; direct-method solution and SHELX refinement

X-ray diffraction and scattering

Pale yellow [Mn(mu-pz)(mu-Cl)2]n crystals · Single Crystal

CCD Oxford Diffraction XCALIBUR-S diffractometer, Oxford Instruments low-temperature attachment, graphite-monochromated Mo Kalpha radiation.

Temperature: 150(2)
Geometry: single crystal
Context: pristine framework
Measurement source: 272 · Reference note [13] · Fig. 1; Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Unit-cell a	a = 3.635(5) Angstrom	—	(5)	Text Exact Reported	CIF data_new · _cell_length_a
Unit-cell alpha	alpha = 63.72(4) deg	—	(4)	Text Exact Reported	CIF data_new · _cell_angle_alpha
Unit-cell b	b = 6.994(3) Angstrom	—	(3)	Text Exact Reported	CIF data_new · _cell_length_b
Unit-cell beta	beta = 88.247(5) deg	—	(5)	Text Exact Reported	CIF data_new · _cell_angle_beta
Unit-cell c	c = 6.994(3) Angstrom	—	(3)	Text Exact Reported	CIF data_new · _cell_length_c
Unit-cell gamma	gamma = 88.247(5) deg	—	(5)	Text Exact Reported	CIF data_new · _cell_angle_gamma
Unit-cell volume	V = 159.3(2) Angstrom^3	—	(2)	Text Exact Reported	CIF data_new · _cell_volume
Intermolecular C-H...Cl contact distance	2.985 Angstrom	—	—	Text Rounded Reported	270 · Structural discussion · Fig. 2b
Crystal maximum size	0.35 mm	—	—	Text Exact Reported	CIF data_new · _exptl_crystal_size_max
Calculated crystal density	2.146 g cm-3	—	—	Text Exact Reported	CIF data_new · _exptl_crystal_density_diffrn
Maximum equatorial angle around Mn	91.93 deg	—	—	Text Rounded Reported	270 · Structural discussion · Table 1
Minimum equatorial angle around Mn	88.07 deg	—	—	Text Rounded Reported	270 · Structural discussion · Table 1
Rectangular framework long dimension	7.3 x 3.6 Angstrom	—	—	Text Rounded Reported	270 · Structural discussion · Fig. 1
Rectangular framework short dimension	7.3 x 3.6 Angstrom	—	—	Text Rounded Reported	270 · Structural discussion · Fig. 1
Long Mn-Cl bond length	Mn(1)-Cl(1)#2/#3 = 2.539(2) Angstrom	—	(2)	Table Exact Reported	270 · Table 1 · Table 1
Short Mn-Cl bond length	Mn(1)-Cl(1) = 2.517(2) Angstrom	—	(2)	Table Exact Reported	270 · Table 1 · Table 1
Adjacent-layer Mn...Mn distance	3.635 Angstrom	—	—	Text Rounded Reported	270 · Structural discussion · Fig. 2b
Mn-N bond length	Mn(1)-N(1) = 2.292(5) Angstrom	—	(5)	Table Exact Reported	270 · Table 1 · Table 1
Face-to-face pi-pi stacking distance	3.635 Angstrom	—	—	Text Rounded Reported	270 · Structural discussion · Fig. 2a
Main-text goodness of fit	GOF = 1.067	—	—	Text Exact Reported	272 · Reference note [13]
Main-text R1	R1 = 0.0589	—	—	Text Exact Reported	272 · Reference note [13]
CIF R factor for observed reflections	R_factor_gt = 0.0867	—	—	Text Exact Reported	CIF refinement · _refine_ls_R_factor_gt
CIF wR2 factor	wR_factor_ref = 0.2307	—	—	Text Exact Reported	CIF refinement · _refine_ls_wR_factor_ref
Main-text wR2	wR2 = 0.1603	—	—	Text Exact Reported	272 · Reference note [13]
Space group	P-1	—	—	Text Exact Reported	270 · Structural discussion
Formula units Z	Z = 2	—	—	Text Exact Reported	CIF data_new · _cell_formula_units_Z

2 measurement groups · 29 results