cMOF Evidence Base
Diffraction Structure — Two one-dimensional germanium(IV) coordination polymers based on macrocyclic tetraaza[14]annulene with notable semiconducting property

Measurement evidence

Diffraction Structure

Two one-dimensional germanium(IV) coordination polymers based on macrocyclic tetraaza[14]annulene with notable semiconducting property · Wang X., Shen X., Zhang Y.-J. et al. · Inorganic Chemistry Communications · 2013 · 45-49

2 measurement groups · 70 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Single-crystal X-ray diffraction

X-ray diffraction and scattering

compound 1 orange single crystals · Single Crystal

Bruker SMART APEX II CCD area detector, Mo Kalpha radiation, 296(2) K; structure solved with SHELXL/SHELXTL.

Temperature
296
Geometry
single crystal
Context
pristine
Measurement source
5 · Reference 37
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit-cell a parameter of compound 18.634(5) A—(5)Text
Exact Reported		CIF cell/refinement parameters
unit-cell alpha angle of compound 186.617(8) deg—(8)Text
Exact Reported		CIF cell/refinement parameters
unit-cell b parameter of compound 112.227(7) A—(7)Text
Exact Reported		CIF cell/refinement parameters
unit-cell beta angle of compound 189.204(8) deg—(8)Text
Exact Reported		CIF cell/refinement parameters
unit-cell c parameter of compound 115.300(9) A—(9)Text
Exact Reported		CIF cell/refinement parameters
unit-cell gamma angle of compound 175.531(8) deg—(8)Text
Exact Reported		CIF cell/refinement parameters
unit-cell volume of compound 1V = 1561.2(16) A^3—(16)Text
Exact Reported		CIF cell parameters
diffraction measured fraction theta full for compound 10.989——Text
Exact Reported		CIF cell/refinement parameters
calculated crystal density of compound 11.326 g cm^-3——Text
Exact Reported		CIF cell/refinement parameters
Ge1-O1 bond distance in compound 11.938 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
interplanar spacing between neighbouring N4 planes in compound 110.952 A——Text
Exact Reported		2 · Structure discussion · Fig. 3
O1-Ge1-O3 bond angle in compound 1172.54 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
R1 refinement factor for compound 1, I > 2sigma(I)R1 = 0.0627——Text
Exact Reported		CIF refinement
space group of compound 1triclinic P-1——Text
Exact Reported		5 · Reference 37
C23-O1 selected structure value in compound 11.304 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
C23-O2 selected structure value in compound 11.221 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
C27-O3 selected structure value in compound 11.296 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
C27-O4 selected structure value in compound 11.217 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
Ge1-N1 selected structure value in compound 11.917 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
Ge1-N2 selected structure value in compound 11.923 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
Ge1-N3 selected structure value in compound 11.916 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
Ge1-N4 selected structure value in compound 11.92 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
Ge1-N4 plane displacement selected structure value in compound 10.013 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
Ge1-O3 selected structure value in compound 11.983 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
N1-Ge1-N3 selected structure value in compound 1179.1 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
N2-Ge1-N4 selected structure value in compound 1178.07 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O1-Ge1-N1 selected structure value in compound 186.87 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O1-Ge1-N2 selected structure value in compound 191.73 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O1-Ge1-N3 selected structure value in compound 194 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O1-Ge1-N4 selected structure value in compound 188.83 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O2-Ge1-N1 selected structure value in compound 185.68 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O2-Ge1-N2 selected structure value in compound 187.79 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O2-Ge1-N3 selected structure value in compound 193.46 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O2-Ge1-N4 selected structure value in compound 191.42 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1

Single-crystal X-ray diffraction

X-ray diffraction and scattering

compound 2 orange single crystals · Single Crystal

Bruker SMART APEX II CCD area detector, Mo Kalpha radiation, 296(2) K; structure solved with SHELXL/SHELXTL.

Temperature
296
Geometry
single crystal
Context
pristine
Measurement source
5 · Reference 37
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit-cell a parameter of compound 28.736(9) A—(9)Text
Exact Reported		CIF cell/refinement parameters
unit-cell alpha angle of compound 292.917(12) deg—(12)Text
Exact Reported		CIF cell/refinement parameters
unit-cell b parameter of compound 212.007(12) A—(12)Text
Exact Reported		CIF cell/refinement parameters
unit-cell beta angle of compound 291.724(13) deg—(13)Text
Exact Reported		CIF cell/refinement parameters
unit-cell c parameter of compound 215.359(15) A—(15)Text
Exact Reported		CIF cell/refinement parameters
unit-cell gamma angle of compound 2102.446(13) deg—(13)Text
Exact Reported		CIF cell/refinement parameters
unit-cell volume of compound 2V = 1570(3) A^3—(3)Text
Exact Reported		CIF cell parameters
diffraction measured fraction theta full for compound 20.959——Text
Exact Reported		CIF cell/refinement parameters
calculated crystal density of compound 21.479 g cm^-3——Text
Exact Reported		CIF cell/refinement parameters
Ge1-O1 bond distance in compound 21.962 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
interplanar spacing between neighbouring N4 planes in compound 211.092 A——Text
Exact Reported		2 · Structure discussion · Fig. 3
O1-Ge1-O3 bond angle in compound 2173.21 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
R1 refinement factor for compound 2, I > 2sigma(I)R1 = 0.0639——Text
Exact Reported		CIF refinement
space group of compound 2triclinic P-1——Text
Exact Reported		5 · Reference 37
C23-O1 selected structure value in compound 21.301 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
C23-O2 selected structure value in compound 21.232 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
C26-O5 selected structure value in compound 21.379 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
C27-O3 selected structure value in compound 21.289 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
C27-O4 selected structure value in compound 21.235 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
C30-O6 selected structure value in compound 21.364 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
Ge1-N1 selected structure value in compound 21.927 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
Ge1-N2 selected structure value in compound 21.93 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
Ge1-N3 selected structure value in compound 21.92 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
Ge1-N4 selected structure value in compound 21.916 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
Ge1-N4 plane displacement selected structure value in compound 20.012 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
Ge1-O3 selected structure value in compound 21.971 A——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
N1-Ge1-N3 selected structure value in compound 2178.22 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
N2-Ge1-N4 selected structure value in compound 2178.96 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O1-Ge1-N1 selected structure value in compound 290.62 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O1-Ge1-N2 selected structure value in compound 286.37 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O1-Ge1-N3 selected structure value in compound 288.72 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O1-Ge1-N4 selected structure value in compound 292.75 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O2-Ge1-N1 selected structure value in compound 289.18 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O2-Ge1-N2 selected structure value in compound 286.86 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O2-Ge1-N3 selected structure value in compound 291.27 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1
O2-Ge1-N4 selected structure value in compound 294.01 deg——SI Table
Exact Reported		4-5 · Supporting Information, Table S1 · Table S1