Crystal structure of cis-di­chlorido­(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ4N)chromium(III) (oxalato-κ2O1,O2)(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ4N)chromium(III) bis(perchlorate) from synchrotron data

Moon, D.; Choi, J.-H.

doi:10.1107/S2056989016014134

Crystal structure of cis-dichlorido(1,4,8,11-tetraazacyclotetradecane-κ⁴N)chromium(III) (oxalato-κ²O¹,O²)(1,4,8,11-tetraazacyclotetradecane-κ⁴N)chromium(III) bis(perchlorate) from synchrotron data

Two Cr^III ions (each with site symmetry 2..) in the title compound have a distorted octahedral coordination environment with four N atoms of a cyclam ligands and two chloride ions or one oxalate bidentate ligand in a cis position whereby the cyclam ligands adopt a cis-V conformation. The crystal packing is stabilized by extensive hydrogen-bonding interactions among the cyclam N–H groups, the Cl ligands, and O atoms of the oxalate and ClO₄⁻ anions.

Keywords: crystal structure; cyclam; synchrotron radiation; chromium(III) complex; chloride ligand; oxalato ligand; cis-V conformation; hydrogen bonding.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989016014134/wm5323sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2056989016014134/wm5323Isup2.hkl Contains datablock I

CCDC reference: 1502530

checkCIF report

Key indicators

Single-crystal synchrotron study
T = 243 K
Mean (C-C) = 0.009 Å
R factor = 0.057
wR factor = 0.150
Data-to-parameter ratio = 21.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.04 Report
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of       Cr1B Check
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1 Note
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1 Note
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00943 Ang.
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         17 Report
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....         10 Note
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density           0 Note

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C22 H48 Cl4 Cr2 N8 O12
            Atom count from _chemical_formula_moiety:
ABSMU01_ALERT_1_G  Calculation of _exptl_absorpt_correction_mu
                not performed for this radiation type.
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          4 Report
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical          ? Check
PLAT244_ALERT_4_G Low    'Solvent' Ueq as Compared to Neighbors of       Cl1C Check
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         20 Note
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          3 Note
              Cl O4
PLAT792_ALERT_1_G The Model has Chirality at N1A     (Polar  SPGR)          S Verify
PLAT792_ALERT_1_G The Model has Chirality at N1B     (Polar  SPGR)          R Verify
PLAT792_ALERT_1_G The Model has Chirality at N2A     (Polar  SPGR)          S Verify
PLAT792_ALERT_1_G The Model has Chirality at N2B     (Polar  SPGR)          R Verify
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          5 Note
PLAT933_ALERT_2_G Number of OMIT records in Embedded RES .........          4 Note

   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
  14 ALERT level G = General information/check it is not something unexpected

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

Computing details top

Data collection: PAL BL2D-SMDC (Shin et al., 2016); cell refinement: HKL3000sm (Otwinowski & Minor, 1997); data reduction: HKL3000sm (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: DIAMOND (Putz & Brandenburg, 2014); software used to prepare material for publication: publCIF (Westrip, 2010).

cis-Dichlorido(1,4,8,11-tetraazacyclotetradecane-κ⁴N)chromium(III) (oxalato-κ²O¹,O²)(1,4,8,11-tetraazacyclotetradecane-κ⁴N)chromium(III) bis(perchlorate) top

Crystal data top

[CrCl₂(C₁₀H₂₄N₄)][Cr(C₂O₄)(C₁₀H₂₄N₄)](ClO₄)₂	D_x = 1.626 Mg m⁻³
M_r = 862.48	Synchrotron radiation, λ = 0.670 Å
Orthorhombic, Fdd2	Cell parameters from 25281 reflections
a = 18.599 (4) Å	θ = 0.4–33.3°
b = 26.986 (5) Å	µ = 0.84 mm⁻¹
c = 14.042 (3) Å	T = 243 K
V = 7048 (2) Å³	Needle, orange
Z = 8	0.08 × 0.01 × 0.01 mm
F(000) = 3584

Data collection top

ADSC Q210 CCD area detector diffractometer	4011 reflections with I > 2σ(I)
Radiation source: PLSII 2D bending magnet	R_int = 0.118
ω scan	θ_max = 27.5°, θ_min = 1.9°
Absorption correction: empirical (using intensity measurements) (HKL3000sm Scalepack; Otwinowski & Minor, 1997)	h = −25→25
T_min = 0.939, T_max = 0.996	k = −37→37
14619 measured reflections	l = −19→19
4764 independent reflections

Refinement top

Refinement on F²	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F² > 2σ(F²)] = 0.057	w = 1/[σ²(F_o²) + (0.0928P)²] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.150	(Δ/σ)_max < 0.001
S = 1.04	Δρ_max = 1.54 e Å⁻³
4764 reflections	Δρ_min = −0.51 e Å⁻³
218 parameters	Absolute structure: Flack x determined using 1586 quotients [(I⁺)-(I^-)]/[(I⁺)+(I^-)] (Parsons et al., 2013).
1 restraint	Absolute structure parameter: 0.10 (2)

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

	x	y	z	U_iso*/U_eq
Cr1A	0.2500	0.7500	0.83915 (6)	0.0342 (3)
O1A	0.2305 (3)	0.70375 (18)	0.7351 (3)	0.0554 (10)
O2A	0.2332 (4)	0.6997 (3)	0.5761 (4)	0.092 (2)
N1A	0.3572 (3)	0.72957 (18)	0.8508 (3)	0.0457 (10)
H1A	0.3813	0.7427	0.7932	0.055*
N2A	0.2211 (3)	0.69512 (15)	0.9376 (3)	0.0426 (10)
H2A	0.2340	0.7073	1.0018	0.051*
C1A	0.3891 (4)	0.7568 (2)	0.9331 (5)	0.0557 (14)
H1A1	0.4415	0.7581	0.9271	0.067*
H1A2	0.3771	0.7400	0.9929	0.067*
C2A	0.3745 (4)	0.6746 (2)	0.8539 (4)	0.0624 (17)
H2A1	0.4263	0.6704	0.8636	0.075*
H2A2	0.3622	0.6597	0.7923	0.075*
C3A	0.3344 (4)	0.6470 (2)	0.9325 (5)	0.0603 (15)
H3A1	0.3520	0.6128	0.9338	0.072*
H3A2	0.3471	0.6622	0.9936	0.072*
C4A	0.2546 (4)	0.6455 (2)	0.9255 (5)	0.0603 (17)
H4A1	0.2410	0.6321	0.8631	0.072*
H4A2	0.2357	0.6231	0.9744	0.072*
C5A	0.1417 (4)	0.6917 (2)	0.9327 (5)	0.0587 (15)
H5A1	0.1234	0.6730	0.9874	0.070*
H5A2	0.1273	0.6744	0.8744	0.070*
C6A	0.2399 (3)	0.7232 (3)	0.6505 (4)	0.0637 (18)
Cr1B	0.2500	0.7500	0.28338 (5)	0.0319 (3)
Cl1B	0.26881 (11)	0.69068 (6)	0.16485 (9)	0.0602 (4)
N1B	0.2679 (3)	0.69487 (15)	0.3851 (3)	0.0430 (10)
H1B	0.2563	0.7094	0.4480	0.052*
N2B	0.1403 (3)	0.73775 (18)	0.2995 (3)	0.0446 (9)
H2B	0.1173	0.7524	0.2425	0.054*
C1B	0.3458 (4)	0.6843 (2)	0.3845 (5)	0.0554 (14)
H1B1	0.3582	0.6643	0.3287	0.066*
H1B2	0.3591	0.6657	0.4418	0.066*
C2B	0.2277 (4)	0.64797 (19)	0.3775 (4)	0.0558 (15)
H2B1	0.2429	0.6256	0.4287	0.067*
H2B2	0.2392	0.6321	0.3166	0.067*
C3B	0.1470 (4)	0.6558 (2)	0.3838 (5)	0.0629 (17)
H3B1	0.1235	0.6233	0.3855	0.076*
H3B2	0.1362	0.6726	0.4439	0.076*
C4B	0.1151 (4)	0.6856 (3)	0.3030 (4)	0.0633 (17)
H4B1	0.1271	0.6694	0.2426	0.076*
H4B2	0.0626	0.6854	0.3093	0.076*
C5B	0.1140 (4)	0.7675 (2)	0.3819 (5)	0.0567 (13)
H5B1	0.1218	0.7493	0.4413	0.068*
H5B2	0.0623	0.7738	0.3752	0.068*
Cl1C	0.52532 (8)	0.74678 (4)	1.13543 (9)	0.0464 (3)
O1C	0.5216 (4)	0.7246 (2)	1.2288 (3)	0.0738 (15)
O2C	0.5875 (3)	0.7782 (2)	1.1306 (5)	0.0812 (15)
O3C	0.5278 (3)	0.70980 (16)	1.0630 (3)	0.0666 (13)
O4C	0.4626 (3)	0.7775 (2)	1.1228 (4)	0.0696 (13)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cr1A	0.0410 (6)	0.0458 (5)	0.0159 (4)	−0.0046 (4)	0.000	0.000
O1A	0.064 (3)	0.072 (3)	0.0296 (17)	−0.009 (2)	−0.0016 (18)	−0.0161 (18)
O2A	0.091 (4)	0.153 (5)	0.031 (2)	−0.018 (4)	0.004 (2)	−0.032 (3)
N1A	0.043 (2)	0.067 (3)	0.0267 (16)	0.000 (2)	0.0034 (16)	−0.0047 (17)
N2A	0.057 (3)	0.0408 (18)	0.0300 (18)	−0.0026 (18)	0.0062 (18)	0.0020 (14)
C1A	0.052 (4)	0.076 (4)	0.039 (3)	−0.002 (3)	−0.007 (2)	−0.004 (2)
C2A	0.071 (5)	0.075 (4)	0.042 (3)	0.023 (3)	0.004 (3)	−0.007 (3)
C3A	0.077 (4)	0.050 (2)	0.054 (3)	0.014 (3)	−0.001 (3)	−0.004 (2)
C4A	0.087 (5)	0.039 (2)	0.055 (3)	0.005 (2)	0.005 (3)	0.001 (2)
C5A	0.065 (4)	0.064 (3)	0.047 (3)	−0.020 (3)	0.010 (3)	0.004 (2)
C6A	0.047 (3)	0.119 (6)	0.025 (2)	−0.006 (3)	0.0010 (19)	−0.004 (3)
Cr1B	0.0459 (6)	0.0333 (4)	0.0164 (4)	0.0007 (4)	0.000	0.000
Cl1B	0.0926 (11)	0.0583 (7)	0.0297 (6)	0.0046 (7)	0.0025 (6)	−0.0161 (5)
N1B	0.069 (3)	0.0350 (17)	0.0251 (17)	0.0053 (19)	0.0005 (19)	0.0000 (14)
N2B	0.047 (2)	0.062 (2)	0.0255 (18)	0.000 (2)	−0.0011 (15)	0.0011 (17)
C1B	0.064 (4)	0.053 (3)	0.049 (3)	0.014 (3)	−0.003 (3)	0.003 (2)
C2B	0.098 (5)	0.0337 (19)	0.036 (2)	−0.006 (3)	−0.002 (3)	0.0030 (17)
C3B	0.090 (5)	0.055 (3)	0.044 (3)	−0.020 (3)	−0.002 (3)	0.004 (2)
C4B	0.077 (5)	0.072 (3)	0.041 (3)	−0.026 (3)	−0.009 (3)	0.000 (3)
C5B	0.052 (3)	0.076 (3)	0.041 (3)	0.001 (3)	0.011 (3)	−0.006 (3)
Cl1C	0.0524 (8)	0.0494 (6)	0.0372 (6)	0.0003 (5)	−0.0027 (5)	−0.0003 (5)
O1C	0.109 (5)	0.073 (3)	0.040 (2)	0.002 (3)	−0.001 (3)	0.004 (2)
O2C	0.081 (4)	0.084 (3)	0.079 (3)	−0.023 (3)	0.003 (3)	−0.003 (3)
O3C	0.100 (4)	0.053 (2)	0.046 (2)	0.005 (2)	0.009 (2)	−0.0049 (18)
O4C	0.070 (3)	0.077 (3)	0.062 (3)	0.020 (3)	−0.011 (2)	−0.012 (2)

Geometric parameters (Å, º) top

Cr1A—O1Aⁱ	1.956 (4)	Cr1B—N2B	2.080 (5)
Cr1A—O1A	1.956 (4)	Cr1B—N1Bⁱ	2.089 (4)
Cr1A—N1Aⁱ	2.075 (5)	Cr1B—N1B	2.089 (4)
Cr1A—N1A	2.075 (5)	Cr1B—Cl1B	2.3358 (14)
Cr1A—N2A	2.096 (4)	Cr1B—Cl1Bⁱ	2.3358 (14)
Cr1A—N2Aⁱ	2.096 (4)	N1B—C2B	1.474 (7)
O1A—C6A	1.310 (8)	N1B—C1B	1.478 (9)
O2A—C6A	1.228 (8)	N1B—H1B	0.9900
N1A—C1A	1.493 (8)	N2B—C4B	1.484 (8)
N1A—C2A	1.519 (8)	N2B—C5B	1.490 (7)
N1A—H1A	0.9900	N2B—H2B	0.9900
N2A—C5A	1.482 (9)	C1B—C5Bⁱ	1.500 (9)
N2A—C4A	1.485 (7)	C1B—H1B1	0.9800
N2A—H2A	0.9900	C1B—H1B2	0.9800
C1A—C5Aⁱ	1.502 (10)	C2B—C3B	1.518 (11)
C1A—H1A1	0.9800	C2B—H2B1	0.9800
C1A—H1A2	0.9800	C2B—H2B2	0.9800
C2A—C3A	1.526 (10)	C3B—C4B	1.512 (9)
C2A—H2A1	0.9800	C3B—H3B1	0.9800
C2A—H2A2	0.9800	C3B—H3B2	0.9800
C3A—C4A	1.488 (11)	C4B—H4B1	0.9800
C3A—H3A1	0.9800	C4B—H4B2	0.9800
C3A—H3A2	0.9800	C5B—C1Bⁱ	1.500 (9)
C4A—H4A1	0.9800	C5B—H5B1	0.9800
C4A—H4A2	0.9800	C5B—H5B2	0.9800
C5A—C1Aⁱ	1.503 (10)	Cl1C—O3C	1.426 (5)
C5A—H5A1	0.9800	Cl1C—O2C	1.435 (6)
C5A—H5A2	0.9800	Cl1C—O4C	1.442 (5)
C6A—C6Aⁱ	1.496 (18)	Cl1C—O1C	1.443 (5)
Cr1B—N2Bⁱ	2.080 (5)

O1Aⁱ—Cr1A—O1A	83.3 (3)	N2Bⁱ—Cr1B—N1Bⁱ	88.2 (2)
O1Aⁱ—Cr1A—N1Aⁱ	93.85 (19)	N2B—Cr1B—N1Bⁱ	83.26 (19)
O1A—Cr1A—N1Aⁱ	92.9 (2)	N2Bⁱ—Cr1B—N1B	83.26 (19)
O1Aⁱ—Cr1A—N1A	92.9 (2)	N2B—Cr1B—N1B	88.2 (2)
O1A—Cr1A—N1A	93.85 (19)	N1Bⁱ—Cr1B—N1B	93.7 (2)
N1Aⁱ—Cr1A—N1A	171.0 (2)	N2Bⁱ—Cr1B—Cl1B	92.27 (13)
O1Aⁱ—Cr1A—N2A	172.4 (2)	N2B—Cr1B—Cl1B	96.65 (14)
O1A—Cr1A—N2A	89.67 (18)	N1Bⁱ—Cr1B—Cl1B	177.69 (13)
N1Aⁱ—Cr1A—N2A	83.68 (19)	N1B—Cr1B—Cl1B	88.58 (12)
N1A—Cr1A—N2A	90.38 (19)	N2Bⁱ—Cr1B—Cl1Bⁱ	96.65 (14)
O1Aⁱ—Cr1A—N2Aⁱ	89.67 (18)	N2B—Cr1B—Cl1Bⁱ	92.27 (13)
O1A—Cr1A—N2Aⁱ	172.4 (2)	N1Bⁱ—Cr1B—Cl1Bⁱ	88.58 (12)
N1Aⁱ—Cr1A—N2Aⁱ	90.37 (19)	N1B—Cr1B—Cl1Bⁱ	177.69 (13)
N1A—Cr1A—N2Aⁱ	83.68 (19)	Cl1B—Cr1B—Cl1Bⁱ	89.11 (9)
N2A—Cr1A—N2Aⁱ	97.5 (2)	C2B—N1B—C1B	109.4 (5)
C6A—O1A—Cr1A	113.4 (5)	C2B—N1B—Cr1B	118.8 (4)
C1A—N1A—C2A	112.0 (5)	C1B—N1B—Cr1B	106.8 (3)
C1A—N1A—Cr1A	108.2 (4)	C2B—N1B—H1B	107.1
C2A—N1A—Cr1A	117.7 (4)	C1B—N1B—H1B	107.1
C1A—N1A—H1A	106.1	Cr1B—N1B—H1B	107.1
C2A—N1A—H1A	106.1	C4B—N2B—C5B	112.5 (5)
Cr1A—N1A—H1A	106.1	C4B—N2B—Cr1B	117.6 (4)
C5A—N2A—C4A	110.9 (5)	C5B—N2B—Cr1B	108.7 (4)
C5A—N2A—Cr1A	105.6 (4)	C4B—N2B—H2B	105.7
C4A—N2A—Cr1A	117.0 (4)	C5B—N2B—H2B	105.7
C5A—N2A—H2A	107.7	Cr1B—N2B—H2B	105.7
C4A—N2A—H2A	107.7	N1B—C1B—C5Bⁱ	108.8 (5)
Cr1A—N2A—H2A	107.7	N1B—C1B—H1B1	109.9
N1A—C1A—C5Aⁱ	107.5 (5)	C5Bⁱ—C1B—H1B1	109.9
N1A—C1A—H1A1	110.2	N1B—C1B—H1B2	109.9
C5Aⁱ—C1A—H1A1	110.2	C5Bⁱ—C1B—H1B2	109.9
N1A—C1A—H1A2	110.2	H1B1—C1B—H1B2	108.3
C5Aⁱ—C1A—H1A2	110.2	N1B—C2B—C3B	112.2 (5)
H1A1—C1A—H1A2	108.5	N1B—C2B—H2B1	109.2
N1A—C2A—C3A	113.2 (5)	C3B—C2B—H2B1	109.2
N1A—C2A—H2A1	108.9	N1B—C2B—H2B2	109.2
C3A—C2A—H2A1	108.9	C3B—C2B—H2B2	109.2
N1A—C2A—H2A2	108.9	H2B1—C2B—H2B2	107.9
C3A—C2A—H2A2	108.9	C4B—C3B—C2B	114.8 (6)
H2A1—C2A—H2A2	107.7	C4B—C3B—H3B1	108.6
C4A—C3A—C2A	116.9 (6)	C2B—C3B—H3B1	108.6
C4A—C3A—H3A1	108.1	C4B—C3B—H3B2	108.6
C2A—C3A—H3A1	108.1	C2B—C3B—H3B2	108.6
C4A—C3A—H3A2	108.1	H3B1—C3B—H3B2	107.6
C2A—C3A—H3A2	108.1	N2B—C4B—C3B	113.9 (5)
H3A1—C3A—H3A2	107.3	N2B—C4B—H4B1	108.8
N2A—C4A—C3A	112.7 (5)	C3B—C4B—H4B1	108.8
N2A—C4A—H4A1	109.0	N2B—C4B—H4B2	108.8
C3A—C4A—H4A1	109.0	C3B—C4B—H4B2	108.8
N2A—C4A—H4A2	109.0	H4B1—C4B—H4B2	107.7
C3A—C4A—H4A2	109.0	N2B—C5B—C1Bⁱ	108.8 (5)
H4A1—C4A—H4A2	107.8	N2B—C5B—H5B1	109.9
N2A—C5A—C1Aⁱ	108.8 (5)	C1Bⁱ—C5B—H5B1	109.9
N2A—C5A—H5A1	109.9	N2B—C5B—H5B2	109.9
C1Aⁱ—C5A—H5A1	109.9	C1Bⁱ—C5B—H5B2	109.9
N2A—C5A—H5A2	109.9	H5B1—C5B—H5B2	108.3
C1Aⁱ—C5A—H5A2	109.9	O3C—Cl1C—O2C	110.7 (4)
H5A1—C5A—H5A2	108.3	O3C—Cl1C—O4C	110.0 (3)
O2A—C6A—O1A	123.4 (8)	O2C—Cl1C—O4C	107.8 (4)
O2A—C6A—C6Aⁱ	121.7 (5)	O3C—Cl1C—O1C	111.0 (3)
O1A—C6A—C6Aⁱ	114.9 (4)	O2C—Cl1C—O1C	109.1 (4)
N2Bⁱ—Cr1B—N2B	167.5 (2)	O4C—Cl1C—O1C	108.1 (3)

C2A—N1A—C1A—C5Aⁱ	−170.2 (5)	Cr1A—O1A—C6A—C6Aⁱ	−2.7 (9)
Cr1A—N1A—C1A—C5Aⁱ	−38.9 (6)	C2B—N1B—C1B—C5Bⁱ	174.1 (5)
C1A—N1A—C2A—C3A	71.3 (7)	Cr1B—N1B—C1B—C5Bⁱ	44.3 (5)
Cr1A—N1A—C2A—C3A	−55.0 (6)	C1B—N1B—C2B—C3B	176.5 (5)
N1A—C2A—C3A—C4A	63.5 (7)	Cr1B—N1B—C2B—C3B	−60.6 (6)
C5A—N2A—C4A—C3A	−178.5 (5)	N1B—C2B—C3B—C4B	64.6 (6)
Cr1A—N2A—C4A—C3A	60.4 (7)	C5B—N2B—C4B—C3B	−67.7 (8)
C2A—C3A—C4A—N2A	−66.6 (7)	Cr1B—N2B—C4B—C3B	59.8 (7)
C4A—N2A—C5A—C1Aⁱ	−173.1 (5)	C2B—C3B—C4B—N2B	−64.9 (8)
Cr1A—N2A—C5A—C1Aⁱ	−45.5 (5)	C4B—N2B—C5B—C1Bⁱ	167.8 (6)
Cr1A—O1A—C6A—O2A	177.1 (6)	Cr1B—N2B—C5B—C1Bⁱ	35.7 (6)

Symmetry code: (i) −x+1/2, −y+3/2, z.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1A—H1A···O1Cⁱⁱ	0.99	2.20	3.090 (8)	148
N1A—H1A···O2Cⁱⁱ	0.99	2.42	3.266 (8)	143
N2A—H2A···Cl1Bⁱⁱⁱ	0.99	2.42	3.314 (5)	150
N1B—H1B···O2A	0.99	1.87	2.762 (7)	149
N2B—H2B···O4C^iv	0.99	2.39	3.160 (7)	135

Symmetry codes: (ii) −x+1, −y+3/2, z−1/2; (iii) x, y, z+1; (iv) −x+1/2, −y+3/2, z−1.

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Crystal structure of cis-di­chlorido­(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ4N)chromium(III) (oxalato-κ2O1,O2)(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ4N)chromium(III) bis(perchlorate) from synchrotron data

Supporting information

Key indicators

checkCIF/PLATON results

Crystal structure of cis-dichlorido(1,4,8,11-tetraazacyclotetradecane-κ⁴N)chromium(III) (oxalato-κ²O¹,O²)(1,4,8,11-tetraazacyclotetradecane-κ⁴N)chromium(III) bis(perchlorate) from synchrotron data