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The mol­ecular and crystal structures of a cadmium acetate coordination compound with 2-amino­benzoxazole were studied, and the Hirshfeld surfaces and fingerprint plots were generated to investigate various inter­molecular inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989023007399/jy2035sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989023007399/jy2035Isup2.hkl
Contains datablock I

CCDC reference: 2290113

Key indicators

Structure: I
  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.030
  • wR factor = 0.078
  • Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O3 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O4 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O5 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O6 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Cd1 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C15 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C17 Check PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 2 Report
Alert level G PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 4 Report PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cd1 --O4 . 9.0 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cd1 --O5 . 9.5 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cd1 --O6 . 12.8 s.u. PLAT398_ALERT_2_G Deviating C-O-C Angle From 120 for O1 . 104.4 Degree PLAT398_ALERT_2_G Deviating C-O-C Angle From 120 for O2 . 104.5 Degree PLAT794_ALERT_5_G Tentative Bond Valency for Cd1 (II) . 2.00 Info PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 27 Note PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ........... 2.8 Low PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 1 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 12 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 13 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

Computing details top

Data collection: CrysAlis PRO (Rigaku OD, 2020); cell refinement: CrysAlis PRO (Rigaku OD, 2020); data reduction: CrysAlis PRO (Rigaku OD, 2020); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2016 (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

Bis(2-aminobenzoxazole-κN3)bis(acetato-κ2O,O')cadmium(II) top
Crystal data top
[Cd(C2H3O2)2(C7H6N2O)2]F(000) = 2000
Mr = 498.76Dx = 1.609 Mg m3
Monoclinic, C2/cCu Kα radiation, λ = 1.54184 Å
a = 25.0497 (3) ÅCell parameters from 6254 reflections
b = 9.8428 (1) Åθ = 3.5–70.8°
c = 16.7577 (2) ŵ = 8.87 mm1
β = 94.534 (1)°T = 293 K
V = 4118.83 (8) Å3Block, colourless
Z = 80.17 × 0.14 × 0.12 mm
Data collection top
Rigaku XtaLAB Synergy
diffractometer with a HyPix3000 detector
3971 independent reflections
Radiation source: micro-focus sealed X-ray tube, PhotonJet (Cu) X-ray Source3434 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.030
Detector resolution: 10.0000 pixels mm-1θmax = 71.2°, θmin = 3.5°
ω scansh = 3030
Absorption correction: multi-scan
(CrysAlis PRO; Rigaku OD, 2020)
k = 1211
Tmin = 0.793, Tmax = 1.000l = 2020
11316 measured reflections
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.030 w = 1/[σ2(Fo2) + (0.0384P)2 + 0.4924P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.078(Δ/σ)max = 0.002
S = 1.05Δρmax = 0.26 e Å3
3971 reflectionsΔρmin = 0.59 e Å3
265 parametersExtinction correction: SHELXL2016 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.000082 (13)
Primary atom site location: structure-invariant direct methods
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.62410 (2)0.36216 (2)0.51980 (2)0.05241 (10)
O10.73371 (8)0.0598 (2)0.64662 (14)0.0683 (6)
O20.47350 (9)0.2945 (3)0.63959 (16)0.0769 (7)
N10.67802 (9)0.2252 (2)0.60113 (14)0.0537 (6)
O60.59362 (9)0.3834 (3)0.38471 (16)0.0791 (7)
O40.68374 (9)0.5447 (2)0.52681 (17)0.0789 (7)
N30.54967 (9)0.2942 (3)0.57764 (16)0.0572 (6)
N20.72228 (10)0.0877 (3)0.51189 (17)0.0642 (7)
H2A0.7076450.1265000.4696750.077*
H2B0.7445850.0222330.5075140.077*
O30.60454 (10)0.5914 (3)0.5565 (2)0.0996 (10)
O50.66139 (11)0.2548 (3)0.40824 (15)0.0948 (9)
C150.65104 (13)0.6280 (3)0.5472 (2)0.0578 (7)
C10.71057 (11)0.1285 (3)0.5831 (2)0.0528 (7)
N40.50825 (10)0.5006 (3)0.6106 (2)0.0821 (9)
H4A0.5324760.5508050.5919870.099*
H4B0.4815050.5373240.6314540.099*
C170.62821 (12)0.3087 (3)0.36070 (19)0.0600 (7)
C70.67858 (11)0.2219 (3)0.68508 (18)0.0574 (7)
C90.53519 (12)0.1592 (3)0.5921 (2)0.0613 (8)
C20.71305 (13)0.1203 (4)0.7127 (2)0.0678 (9)
C80.51215 (13)0.3665 (3)0.6070 (2)0.0636 (8)
C140.48834 (14)0.1591 (4)0.6302 (2)0.0718 (9)
C160.66689 (16)0.7730 (3)0.5600 (2)0.0842 (11)
H16A0.7049720.7815170.5584710.126*
H16B0.6566630.8027610.6111890.126*
H16C0.6492320.8280000.5186100.126*
C60.65278 (14)0.3000 (4)0.7383 (2)0.0777 (10)
H60.6293530.3692510.7212140.093*
C100.55866 (14)0.0371 (4)0.5755 (3)0.0810 (11)
H100.5903960.0338440.5502750.097*
C110.53352 (16)0.0804 (4)0.5975 (3)0.0931 (13)
H110.5482540.1641670.5858470.112*
C130.46251 (17)0.0455 (5)0.6528 (3)0.0977 (13)
H130.4305760.0494230.6775240.117*
C180.63098 (17)0.2827 (5)0.2729 (2)0.0957 (13)
H18A0.6472140.1957770.2653970.144*
H18B0.6520230.3523410.2503570.144*
H18C0.5954680.2833980.2467540.144*
C30.72412 (17)0.0889 (6)0.7912 (3)0.1035 (15)
H30.7475410.0194340.8079370.124*
C50.66360 (17)0.2699 (6)0.8190 (2)0.1001 (14)
H50.6469810.3204910.8568010.120*
C120.48703 (18)0.0764 (5)0.6365 (3)0.1025 (15)
H120.4718210.1573330.6521360.123*
C40.6980 (2)0.1678 (6)0.8445 (3)0.1133 (18)
H40.7040060.1510020.8990450.136*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.04847 (14)0.04693 (14)0.06296 (15)0.00942 (8)0.01144 (9)0.00134 (9)
O10.0585 (12)0.0626 (14)0.0837 (16)0.0146 (10)0.0057 (11)0.0158 (12)
O20.0578 (13)0.0723 (16)0.1046 (19)0.0008 (11)0.0321 (12)0.0026 (14)
N10.0502 (12)0.0513 (14)0.0604 (14)0.0101 (11)0.0094 (10)0.0017 (12)
O60.0599 (13)0.0937 (18)0.0844 (17)0.0208 (12)0.0096 (12)0.0112 (14)
O40.0608 (13)0.0584 (13)0.119 (2)0.0111 (11)0.0163 (12)0.0188 (14)
N30.0455 (12)0.0487 (13)0.0788 (17)0.0061 (11)0.0131 (11)0.0024 (13)
N20.0586 (14)0.0593 (15)0.0760 (18)0.0178 (13)0.0130 (12)0.0037 (14)
O30.0752 (16)0.0610 (14)0.170 (3)0.0079 (13)0.0582 (17)0.0258 (17)
O50.1068 (19)0.105 (2)0.0710 (16)0.0516 (17)0.0018 (14)0.0074 (15)
C150.0681 (19)0.0468 (16)0.0608 (18)0.0067 (14)0.0200 (15)0.0019 (13)
C10.0418 (14)0.0471 (15)0.0697 (19)0.0016 (12)0.0069 (13)0.0049 (14)
N40.0599 (16)0.0578 (16)0.133 (3)0.0145 (13)0.0356 (16)0.0006 (18)
C170.0547 (16)0.0640 (19)0.0621 (18)0.0020 (15)0.0092 (14)0.0002 (16)
C70.0483 (15)0.0618 (18)0.0629 (18)0.0014 (14)0.0087 (13)0.0031 (16)
C90.0523 (17)0.0525 (18)0.079 (2)0.0005 (13)0.0049 (15)0.0044 (16)
C20.0567 (18)0.077 (2)0.070 (2)0.0027 (16)0.0054 (15)0.0133 (18)
C80.0509 (17)0.062 (2)0.080 (2)0.0074 (14)0.0151 (15)0.0054 (16)
C140.0602 (19)0.066 (2)0.090 (3)0.0000 (16)0.0145 (17)0.0017 (19)
C160.095 (3)0.052 (2)0.111 (3)0.0050 (18)0.042 (2)0.005 (2)
C60.071 (2)0.091 (3)0.072 (2)0.009 (2)0.0092 (17)0.007 (2)
C100.062 (2)0.058 (2)0.122 (3)0.0036 (16)0.0091 (19)0.001 (2)
C110.079 (3)0.055 (2)0.144 (4)0.0059 (19)0.005 (3)0.004 (2)
C130.077 (2)0.092 (3)0.127 (4)0.021 (2)0.027 (2)0.011 (3)
C180.105 (3)0.122 (4)0.061 (2)0.002 (3)0.016 (2)0.006 (2)
C30.089 (3)0.132 (4)0.088 (3)0.018 (3)0.001 (2)0.037 (3)
C50.092 (3)0.143 (4)0.067 (2)0.007 (3)0.013 (2)0.010 (3)
C120.091 (3)0.068 (3)0.149 (5)0.020 (2)0.016 (3)0.016 (3)
C40.094 (3)0.185 (6)0.062 (2)0.012 (3)0.008 (2)0.017 (3)
Geometric parameters (Å, º) top
Cd1—N12.282 (2)C17—C181.501 (5)
Cd1—O62.341 (3)C7—C21.377 (4)
Cd1—O42.333 (2)C7—C61.377 (4)
Cd1—N32.269 (2)C9—C141.380 (5)
Cd1—O32.399 (3)C9—C101.376 (5)
Cd1—O52.400 (2)C2—C31.358 (5)
Cd1—C152.732 (3)C14—C131.360 (5)
Cd1—C172.727 (3)C16—H16A0.9600
O1—C11.353 (4)C16—H16B0.9600
O1—C21.392 (4)C16—H16C0.9600
O2—C81.349 (4)C6—H60.9300
O2—C141.396 (4)C6—C51.389 (5)
N1—C11.304 (4)C10—H100.9300
N1—C71.406 (4)C10—C111.381 (5)
O6—C171.228 (4)C11—H110.9300
O4—C151.227 (4)C11—C121.380 (6)
N3—C91.404 (4)C13—H130.9300
N3—C81.306 (4)C13—C121.385 (6)
N2—H2A0.8600C18—H18A0.9600
N2—H2B0.8600C18—H18B0.9600
N2—C11.314 (4)C18—H18C0.9600
O3—C151.241 (4)C3—H30.9300
O5—C171.226 (4)C3—C41.386 (7)
C15—C161.492 (4)C5—H50.9300
N4—H4A0.8600C5—C41.369 (7)
N4—H4B0.8600C12—H120.9300
N4—C81.325 (4)C4—H40.9300
N1—Cd1—O6139.71 (8)O6—C17—C18120.8 (3)
N1—Cd1—O494.49 (8)O5—C17—Cd161.59 (18)
N1—Cd1—O3121.70 (11)O5—C17—O6120.4 (3)
N1—Cd1—O587.52 (8)O5—C17—C18118.8 (3)
N1—Cd1—C15109.79 (9)C18—C17—Cd1178.6 (3)
N1—Cd1—C17113.80 (9)C2—C7—N1108.0 (3)
O6—Cd1—O396.12 (10)C6—C7—N1131.9 (3)
O6—Cd1—O553.35 (8)C6—C7—C2120.1 (3)
O6—Cd1—C1597.73 (9)C14—C9—N3108.8 (3)
O6—Cd1—C1726.66 (8)C10—C9—N3132.2 (3)
O4—Cd1—O697.96 (10)C10—C9—C14119.1 (3)
O4—Cd1—O353.57 (8)C7—C2—O1107.8 (3)
O4—Cd1—O595.22 (10)C3—C2—O1127.8 (3)
O4—Cd1—C1526.57 (8)C3—C2—C7124.4 (4)
O4—Cd1—C1797.13 (10)N3—C8—O2115.3 (3)
N3—Cd1—N192.19 (9)N3—C8—N4128.1 (3)
N3—Cd1—O6102.90 (9)N4—C8—O2116.5 (3)
N3—Cd1—O4138.59 (9)C9—C14—O2107.2 (3)
N3—Cd1—O388.65 (9)C13—C14—O2128.1 (4)
N3—Cd1—O5125.90 (11)C13—C14—C9124.8 (4)
N3—Cd1—C15114.27 (9)C15—C16—H16A109.5
N3—Cd1—C17117.16 (9)C15—C16—H16B109.5
O3—Cd1—O5135.54 (11)C15—C16—H16C109.5
O3—Cd1—C1527.00 (9)H16A—C16—H16B109.5
O3—Cd1—C17117.15 (11)H16A—C16—H16C109.5
O5—Cd1—C15116.52 (11)H16B—C16—H16C109.5
O5—Cd1—C1726.69 (8)C7—C6—H6121.8
C17—Cd1—C15108.73 (10)C7—C6—C5116.5 (4)
C1—O1—C2104.4 (2)C5—C6—H6121.8
C8—O2—C14104.5 (2)C9—C10—H10121.1
C1—N1—Cd1130.1 (2)C9—C10—C11117.8 (4)
C1—N1—C7105.0 (2)C11—C10—H10121.1
C7—N1—Cd1124.74 (18)C10—C11—H11119.3
C17—O6—Cd194.5 (2)C12—C11—C10121.4 (4)
C15—O4—Cd195.2 (2)C12—C11—H11119.3
C9—N3—Cd1125.8 (2)C14—C13—H13122.3
C8—N3—Cd1129.8 (2)C14—C13—C12115.4 (4)
C8—N3—C9104.3 (3)C12—C13—H13122.3
H2A—N2—H2B120.0C17—C18—H18A109.5
C1—N2—H2A120.0C17—C18—H18B109.5
C1—N2—H2B120.0C17—C18—H18C109.5
C15—O3—Cd191.61 (19)H18A—C18—H18B109.5
C17—O5—Cd191.7 (2)H18A—C18—H18C109.5
O4—C15—Cd158.28 (16)H18B—C18—H18C109.5
O4—C15—O3119.7 (3)C2—C3—H3122.4
O4—C15—C16120.2 (3)C2—C3—C4115.2 (4)
O3—C15—Cd161.39 (17)C4—C3—H3122.4
O3—C15—C16120.1 (3)C6—C5—H5119.0
C16—C15—Cd1178.1 (3)C4—C5—C6122.0 (4)
N1—C1—O1114.8 (3)C4—C5—H5119.0
N1—C1—N2128.5 (3)C11—C12—C13121.5 (4)
N2—C1—O1116.7 (3)C11—C12—H12119.2
H4A—N4—H4B120.0C13—C12—H12119.2
C8—N4—H4A120.0C3—C4—H4119.1
C8—N4—H4B120.0C5—C4—C3121.8 (4)
O6—C17—Cd158.82 (18)C5—C4—H4119.1
Cd1—N1—C1—O1175.14 (18)C1—N1—C7—C6179.2 (3)
Cd1—N1—C1—N22.7 (5)C7—N1—C1—O10.4 (3)
Cd1—N1—C7—C2175.5 (2)C7—N1—C1—N2177.4 (3)
Cd1—N1—C7—C65.7 (5)C7—C2—C3—C40.2 (7)
Cd1—O6—C17—O51.0 (4)C7—C6—C5—C40.1 (7)
Cd1—O6—C17—C18178.5 (3)C9—N3—C8—O20.4 (4)
Cd1—O4—C15—O30.7 (4)C9—N3—C8—N4177.7 (4)
Cd1—O4—C15—C16178.7 (3)C9—C14—C13—C121.3 (7)
Cd1—N3—C9—C14178.2 (2)C9—C10—C11—C121.4 (7)
Cd1—N3—C9—C101.8 (6)C2—O1—C1—N10.2 (3)
Cd1—N3—C8—O2178.2 (2)C2—O1—C1—N2177.9 (3)
Cd1—N3—C8—N40.2 (6)C2—C7—C6—C50.1 (5)
Cd1—O3—C15—O40.6 (4)C2—C3—C4—C50.0 (8)
Cd1—O3—C15—C16178.7 (3)C8—O2—C14—C90.2 (4)
Cd1—O5—C17—O61.0 (4)C8—O2—C14—C13179.6 (4)
Cd1—O5—C17—C18178.5 (3)C8—N3—C9—C140.2 (4)
O1—C2—C3—C4179.2 (4)C8—N3—C9—C10179.8 (4)
O2—C14—C13—C12179.4 (4)C14—O2—C8—N30.4 (4)
N1—C7—C2—O10.3 (4)C14—O2—C8—N4177.9 (4)
N1—C7—C2—C3179.1 (4)C14—C9—C10—C110.5 (6)
N1—C7—C6—C5178.7 (4)C14—C13—C12—C112.1 (8)
N3—C9—C14—O20.0 (4)C6—C7—C2—O1179.2 (3)
N3—C9—C14—C13179.5 (4)C6—C7—C2—C30.2 (6)
N3—C9—C10—C11179.5 (4)C6—C5—C4—C30.2 (8)
C1—O1—C2—C70.1 (3)C10—C9—C14—O2180.0 (3)
C1—O1—C2—C3179.4 (4)C10—C9—C14—C130.5 (6)
C1—N1—C7—C20.5 (3)C10—C11—C12—C132.2 (8)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2A···O50.861.952.762 (4)157
N2—H2B···O4i0.862.042.811 (3)149
N4—H4A···O30.861.992.790 (4)155
N4—H4B···O6ii0.862.042.803 (3)148
Symmetry codes: (i) x+3/2, y+1/2, z+1; (ii) x+1, y+1, z+1.
 

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