cMOF Evidence Base
Diffraction Structure — 1-Hydroxybenzotriazole (HOBt) acidity, formation constant with different metals and thermodynamic parameters: Synthesis and characterization of some HOBt metal complexes - Crystal structures of two polymers: [Cu2(H2O)5(OBt)2(μ-OBt)2] · 2H2O · EtOH (1A) and [Cu(μ-OBt)(HOBt)(OBt)(EtOH)] (1B)

Measurement evidence

Diffraction Structure

1-Hydroxybenzotriazole (HOBt) acidity, formation constant with different metals and thermodynamic parameters: Synthesis and characterization of some HOBt metal complexes - Crystal structures of two polymers: [Cu2(H2O)5(OBt)2(μ-OBt)2] · 2H2O · EtOH (1A) and [Cu(μ-OBt)(HOBt)(OBt)(EtOH)] (1B) · Hammud H.H., Holman K.T., Masoud M.S. et al. · Inorganica Chimica Acta · 2009 · 3526-3540

2 measurement groups · 16 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

1A black-brown single crystals · Single Crystal

Mo Kalpha radiation, lambda = 0.71073 Angstrom; Siemens SMART 1000 CCD; 173(2) K; solved/refined with SHELX-97

Temperature
173
Atmosphere
not stated
Geometry
single crystal
Context
pristine framework
Measurement source
3528-3529 / rendered p003-p004 · 2.4; Table 1 · Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
space groupP2(1)/c——SI Table
Exact Reported		text-only CIF · CIF · _symmetry_space_group_name_H-M
cell length a9.5695(13)——SI Table
Exact Reported		text-only CIF · CIF · _cell_length_a
cell length b28.354(4)——SI Table
Exact Reported		text-only CIF · CIF · _cell_length_b
cell length c12.4233(17)——SI Table
Exact Reported		text-only CIF · CIF · _cell_length_c
Cu1-Cu2 separating distance in chain6.061——Text
Exact Reported		3536 / rendered p011 · 3.3.1.1 · Fig. 9
intermolecular pi-pi ring separation3.424 (3.426)——Text
Exact Reported		3537 / rendered p012 · 3.3.1.2 · Fig. 10
R1 observed0.0624 in CIF; Table 1 prints R1 = 0.0598——SI Table
Exact Reported		text-only CIF · CIF · _refine_ls_R_factor_gt
unit-cell volume3370.4(8)——SI Table
Exact Reported		text-only CIF · CIF · _cell_volume

single-crystal X-ray diffraction

X-ray diffraction and scattering

1B light olive green needles · Single Crystal

Mo Kalpha radiation, lambda = 0.71073 Angstrom; Siemens SMART 1000 CCD; 173(2) K; solved/refined with SHELX-97

Temperature
173
Atmosphere
not stated
Geometry
single crystal
Context
pristine framework
Measurement source
3528-3529 / rendered p003-p004 · 2.4; Table 1 · Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
space groupP2(1)/n——SI Table
Exact Reported		text-only CIF · CIF · _symmetry_space_group_name_H-M
cell length a14.3862(8)——SI Table
Exact Reported		text-only CIF · CIF · _cell_length_a
cell length b9.9079(6)——SI Table
Exact Reported		text-only CIF · CIF · _cell_length_b
cell length c15.7052(9)——SI Table
Exact Reported		text-only CIF · CIF · _cell_length_c
intermetallic separating distance5.266——Text
Exact Reported		3539 / rendered p014 · 3.3.2.1 · Fig. 14
O1C-H1C...O1A distance2.437——Text
Exact Reported		3539 / rendered p014 · 3.3.2.3
R1 observed0.0391——SI Table
Exact Reported		text-only CIF · CIF · _refine_ls_R_factor_gt
unit-cell volume2208.7(2)——SI Table
Exact Reported		text-only CIF · CIF · _cell_volume