Diaqua­bis(3,5-di-tert-butyl-2-hydroxy­benzoato-κO1)zinc(II) dimethyl­acetamide tri­solvate

Makino, T.; Mizuguchi, J.

doi:10.1107/S1600536805029119

Diaquabis(3,5-di-tert-butyl-2-hydroxybenzoato-κO¹)zinc(II) dimethylacetamide trisolvate

In the title compound, [Zn(C₁₅H₂₁O₃)₂(H₂O)₂]·3C₄H₉NO, there are two independent Zn^II complexes each having mirror symmetry. To each Zn atom, two 3,5-di-tert-butyl-2-hydroxybenzoate ligands serve as monodentate ligands, and two water molecules are additionally coordinated to form a tetrahedral geometry.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805029119/ob6576sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805029119/ob6576Isup2.hkl Contains datablock I

CCDC reference: 289865

checkCIF report

Key indicators

Single-crystal X-ray study
T = 93 K
Mean (C-C) = 0.006 Å
H-atom completeness 96%
Disorder in solvent or counterion
R factor = 0.054
wR factor = 0.149
Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT214_ALERT_2_B Atom C46     (Anion/Solvent) ADP max/min Ratio         5.40 prolat
PLAT221_ALERT_4_B Large Solvent/Anion  C     Ueq(max)/Ueq(min) ...       4.83 Ratio
PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor ....       5.14
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  O13     ..       2.70 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  O13     ..       2.70 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O10    ..  O14     ..       2.59 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O10    ..  O11     ..       2.61 Ang.

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT085_ALERT_2_C SHELXL default weighting scheme is not optimized          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          3
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          2
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.76 Ratio
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       3.12 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C40
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C41
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C42
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N4
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C43
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N2
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C35
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.63
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................       8.00 Perc.
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........         O8
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C35    -   C36    ...       1.41 Ang.
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C34
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C32
PLAT432_ALERT_2_C Short Inter X...Y Contact  O2     ..  C39A    ..       2.99 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  O7     ..  C39A    ..       2.95 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         18

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C42 H73 N3 O11 Zn1
            Atom count from the _atom_site data:  C42 H70 N3 O11 Zn1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    8
           From the CIF: _chemical_formula_sum  C42 H73 N3 O11 Zn
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        336.00    336.00    0.00
           H        584.00    560.00   24.00
           N         24.00     24.00    0.00
           O         88.00     88.00    0.00
           Zn         8.00      8.00    0.00
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           68.25
           From the CIF: _reflns_number_total               8355
           Count of symmetry unique reflns         4400
           Completeness (_total/calc)            189.89%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3955
           Fraction of Friedel pairs measured     0.899
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   7 ALERT level B = Potentially serious problem
  26 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

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

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: TEXSAN (Molecular Structure Corporation, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: CrystalStructure (Rigaku/MSC, 2004).

Diaquabis(3,5-di-tert-butyl-2-hydroxybenzoato-κO¹) zinc(II) dimethylacetamide trisolvate top

Crystal data top

[Zn(C₁₅H₂₁O₃)₂(H₂O)₂]·3C₄H₉NO	F(000) = 3712.0
M_r = 861.43	D_x = 1.247 Mg m⁻³
Orthorhombic, Cmc2₁	Cu Kα radiation, λ = 1.54187 Å
Hall symbol: C 2c -2	Cell parameters from 25809 reflections
a = 32.673 (4) Å	θ = 3.0–68.3°
b = 11.7393 (16) Å	µ = 1.22 mm⁻¹
c = 23.932 (3) Å	T = 93 K
V = 9179 (2) Å³	Platelet, colorless
Z = 8	0.40 × 0.30 × 0.10 mm

Data collection top

Rigaku R-AXIS RAPID diffractometer	6593 reflections with F² > 2σ(F²)
Detector resolution: 10.00 pixels mm^-1	R_int = 0.051
48 frames, Δ = 15° scans	θ_max = 68.3°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −39→38
T_min = 0.689, T_max = 0.884	k = −13→13
41349 measured reflections	l = −28→28
8355 independent reflections

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.054	H-atom parameters constrained
wR(F²) = 0.149	w = 1/[σ²(F_o²) + (0.1P)²] where P = (F_o² + 2F_c²)/3
S = 0.96	(Δ/σ)_max = 0.004
8355 reflections	Δρ_max = 0.90 e Å⁻³
557 parameters	Δρ_min = −0.46 e Å⁻³
1 restraint	Absolute structure: (Flack, 1983), 3955 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.19 (3)

Special details top

Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY

Refinement. Refinement using reflections with F² > 2 σ(F²). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F² > 2.0 σ(F²) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
ZN1	0.0000	0.9949 (1)	0.3106 (1)	0.032 (1)
ZN2	0.0000	0.4794 (1)	0.1330 (1)	0.030 (1)
O1	0.04622 (9)	0.9293 (2)	0.35093 (12)	0.0354 (7)
O2	0.08467 (9)	1.0369 (2)	0.29625 (12)	0.0325 (7)
O3	0.16112 (9)	1.0200 (2)	0.29898 (12)	0.0327 (7)
O4	0.0000	1.1633 (3)	0.3114 (2)	0.035 (1)
O5	0.0000	0.9456 (5)	0.2323 (2)	0.045 (2)
O6	0.04584 (9)	0.5725 (2)	0.10821 (13)	0.0339 (7)
O7	0.08404 (9)	0.4602 (2)	0.16055 (12)	0.0378 (8)
O8	0.16030 (10)	0.4789 (2)	0.15927 (12)	0.0336 (7)
O9	0.0000	0.4255 (4)	0.2111 (2)	0.031 (1)
O10	0.0000	0.3469 (4)	0.0814 (2)	0.050 (2)
O11	0.0000	0.8754 (4)	0.5788 (2)	0.054 (2)
O12	0.07014 (13)	0.8725 (4)	0.1829 (2)	0.0868 (15)
O13	0.05774 (10)	0.2922 (2)	0.26096 (12)	0.0363 (7)
O14	0.0000	0.3962 (5)	−0.0239 (2)	0.159 (5)
N1	0.0000	1.0402 (7)	0.5339 (3)	0.064 (2)
N2	0.1011 (2)	0.7350 (5)	0.2327 (2)	0.0820 (18)
N3A	0.12158 (17)	0.2563 (5)	0.2336 (2)	0.029630 (15)*	0.60
N3B	0.1041 (3)	0.2241 (8)	0.2063 (4)	0.03589 (3)*	0.40
N4	0.0000	0.4710 (10)	−0.1054 (4)	0.082 (3)
C1	0.08113 (12)	0.9631 (4)	0.33333 (18)	0.0286 (9)
C2	0.11818 (13)	0.9079 (3)	0.35826 (17)	0.0259 (9)
C3	0.15723 (13)	0.9408 (3)	0.33929 (17)	0.0273 (9)
C4	0.19238 (13)	0.8887 (3)	0.36290 (16)	0.0256 (9)
C5	0.18613 (13)	0.8030 (3)	0.40276 (18)	0.0297 (9)
C6	0.14764 (14)	0.7675 (3)	0.42154 (17)	0.0283 (9)
C7	0.11395 (14)	0.8221 (3)	0.39812 (17)	0.0287 (10)
C8	0.23590 (14)	0.9205 (3)	0.3427 (2)	0.0325 (10)
C9	0.24290 (13)	1.0498 (3)	0.3442 (2)	0.0326 (10)
C10	0.26879 (14)	0.8652 (4)	0.3794 (2)	0.0372 (11)
C11	0.24162 (13)	0.8762 (3)	0.28242 (18)	0.0342 (10)
C12	0.14218 (14)	0.6736 (3)	0.46439 (19)	0.0342 (10)
C13	0.1231 (2)	0.7201 (5)	0.5172 (2)	0.0599 (16)
C14	0.18199 (17)	0.6187 (4)	0.4817 (2)	0.0510 (14)
C15	0.1158 (2)	0.5789 (4)	0.4392 (2)	0.071 (2)
C16	0.08039 (13)	0.5382 (3)	0.1254 (2)	0.0301 (10)
C17	0.11753 (12)	0.5950 (3)	0.10210 (17)	0.0261 (8)
C18	0.15705 (12)	0.5597 (3)	0.11990 (17)	0.0262 (9)
C19	0.19214 (13)	0.6113 (3)	0.09743 (16)	0.0261 (9)
C20	0.18679 (12)	0.6970 (3)	0.05703 (18)	0.0274 (8)
C21	0.14765 (13)	0.7339 (3)	0.03920 (16)	0.0266 (9)
C22	0.11336 (13)	0.6802 (3)	0.06157 (18)	0.0291 (9)
C23	0.23531 (12)	0.5765 (3)	0.11715 (17)	0.0263 (9)
C24	0.24107 (13)	0.6143 (4)	0.17777 (19)	0.0362 (10)
C25	0.26941 (13)	0.6331 (3)	0.0812 (2)	0.0337 (10)
C26	0.24217 (13)	0.4476 (3)	0.1126 (2)	0.0356 (11)
C27	0.14222 (14)	0.8288 (3)	−0.00504 (17)	0.0328 (10)
C28	0.11674 (16)	0.9237 (3)	0.0185 (2)	0.0459 (12)
C29	0.18360 (16)	0.8808 (4)	−0.0229 (2)	0.0458 (12)
C30	0.12179 (17)	0.7776 (4)	−0.05677 (19)	0.0435 (12)
C31	0.0000	0.9334 (8)	0.5364 (4)	0.058 (2)
C32	0.0000	0.8709 (8)	0.4774 (3)	0.070 (3)
C33	0.0000	1.1030 (7)	0.5871 (4)	0.067 (3)
C34	0.0000	1.1067 (9)	0.4812 (5)	0.111 (5)
C35	0.10277 (18)	0.8294 (6)	0.1973 (2)	0.0621 (17)
C36	0.14168 (18)	0.8656 (5)	0.1784 (2)	0.0644 (16)
C37	0.0599 (3)	0.6996 (8)	0.2485 (4)	0.164 (5)
C38	0.1390 (2)	0.6872 (5)	0.2560 (2)	0.073 (2)
C39A	0.08180 (18)	0.2467 (6)	0.2258 (3)	0.025720 (15)*	0.60
C39B	0.0945 (3)	0.2821 (10)	0.2534 (5)	0.03516 (3)*	0.40
C40	0.06725 (17)	0.1809 (4)	0.1741 (2)	0.0483 (13)
C41	0.13389 (18)	0.3184 (4)	0.2860 (2)	0.0529 (14)
C42	0.14965 (16)	0.2045 (4)	0.1909 (2)	0.0528 (15)
C43	0.0000	0.4787 (8)	−0.0527 (4)	0.060 (2)
C44	0.0000	0.5921 (8)	−0.0274 (5)	0.093 (4)
C45	0.0000	0.3663 (14)	−0.1295 (5)	0.117 (6)
C46	0.0000	0.5627 (19)	−0.1404 (6)	0.291 (18)
H5	0.2096	0.7666	0.4180	0.036*
H7	0.0873	0.8003	0.4097	0.034*
H20	0.2104	0.7315	0.0411	0.033*
H22	0.0868	0.7016	0.0492	0.035*
H3O	0.1320	1.0345	0.2914	0.062*
H5O	0.0223	0.9032	0.2162	0.062*
H9O	0.0229	0.3878	0.2246	0.062*
H9A	0.2695	1.0669	0.3295	0.0391*
H9B	0.2224	1.0870	0.3220	0.0391*
H9C	0.2411	1.0762	0.3821	0.0391*
H10A	0.2679	0.7840	0.3748	0.0446*
H10B	0.2953	0.8930	0.3686	0.0446*
H10C	0.2638	0.8841	0.4179	0.0446*
H11A	0.2378	0.7952	0.2818	0.0410*
H11B	0.2219	0.9117	0.2583	0.0410*
H11C	0.2687	0.8943	0.2697	0.0410*
H13A	0.1197	0.6594	0.5437	0.0719*
H13B	0.1407	0.7774	0.5329	0.0719*
H13C	0.0969	0.7529	0.5087	0.0719*
H14A	0.1765	0.5561	0.5063	0.0612*
H14B	0.1961	0.5915	0.4492	0.0612*
H14C	0.1987	0.6738	0.5006	0.0612*
H15A	0.1295	0.5473	0.4073	0.0849*
H15B	0.0899	0.6098	0.4279	0.0849*
H15C	0.1115	0.5203	0.4666	0.0849*
H24A	0.2679	0.5933	0.1903	0.0435*
H24B	0.2380	0.6955	0.1802	0.0435*
H24C	0.2209	0.5781	0.2009	0.0435*
H25A	0.2957	0.6046	0.0926	0.0404*
H25B	0.2650	0.6153	0.0425	0.0404*
H25C	0.2686	0.7141	0.0863	0.0404*
H26A	0.2369	0.4233	0.0750	0.0427*
H26B	0.2700	0.4300	0.1223	0.0427*
H26C	0.2240	0.4088	0.1377	0.0427*
H28A	0.1134	0.9820	−0.0092	0.0550*
H28B	0.1302	0.9552	0.0507	0.0550*
H28C	0.0904	0.8947	0.0292	0.0550*
H29A	0.1789	0.9407	−0.0495	0.0550*
H29B	0.1973	0.9113	0.0093	0.0550*
H29C	0.2003	0.8229	−0.0396	0.0550*
H30A	0.0951	0.7501	−0.0471	0.0521*
H30B	0.1381	0.7157	−0.0706	0.0521*
H30C	0.1194	0.8350	−0.0852	0.0521*
H33A	−0.0156	1.0615	0.6143	0.0807*	0.50
H33B	−0.0120	1.1768	0.5816	0.0807*	0.50
H33C	0.0276	1.1117	0.6001	0.0807*	0.50
H36A	0.1567	0.8978	0.2091	0.0773*
H36B	0.1383	0.9220	0.1497	0.0773*
H36C	0.1564	0.8016	0.1636	0.0773*
H37A	0.0522	0.7366	0.2827	0.1971*
H37B	0.0410	0.7204	0.2195	0.1971*
H37C	0.0593	0.6185	0.2537	0.1971*
H38A	0.1410	0.6081	0.2461	0.0871*
H38B	0.1387	0.6946	0.2959	0.0871*
H38C	0.1621	0.7276	0.2411	0.0871*
H32A	0.0000	0.7899	0.4830	0.084*
H32B	0.0242	0.8914	0.4571	0.084*
H34A	0.0000	1.1866	0.4898	0.133*
H34B	−0.0242	1.0892	0.4602	0.133*
H40AA	0.0640	0.1027	0.1833	0.058*	0.60
H40AB	0.0869	0.1884	0.1451	0.058*	0.60
H40AC	0.0418	0.2109	0.1618	0.058*	0.60
H41AA	0.1364	0.3974	0.2783	0.064*	0.60
H41AB	0.1594	0.2897	0.2989	0.064*	0.60
H41AC	0.1136	0.3071	0.3140	0.064*	0.60
H42AA	0.1556	0.1280	0.2011	0.063*	0.60
H42AB	0.1744	0.2470	0.1893	0.063*	0.60
H42AC	0.1368	0.2056	0.1554	0.063*	0.60
H40BA	0.0602	0.1068	0.1869	0.058*	0.40
H40BB	0.0737	0.1779	0.1354	0.058*	0.40
H40BC	0.0448	0.2310	0.1798	0.058*	0.40
H41BA	0.1422	0.3921	0.2742	0.064*	0.40
H41BB	0.1552	0.2653	0.2788	0.064*	0.40
H41BC	0.1282	0.3198	0.3250	0.064*	0.40
H42BA	0.1591	0.2658	0.1685	0.063*	0.40
H42BB	0.1522	0.1351	0.1708	0.063*	0.40
H42BC	0.1655	0.2005	0.2241	0.063*	0.40
H44A	0.0277	0.6150 (7)	−0.0198 (11)	0.1121*	0.50
H44B	−0.0124	0.6454 (18)	−0.0527 (8)	0.1121*	0.50
H44C	−0.0153	0.5903 (10)	0.0069 (5)	0.1121*	0.50
H45A	0.0277	0.3413	−0.1348	0.1405*	0.50
H45B	−0.0136	0.3701	−0.1649	0.1405*	0.50
H45C	−0.0141	0.3134	−0.1056	0.1405*	0.50
H46A	−0.0274	0.5839	−0.1486	0.350*	0.50
H46B	0.0137	0.5433	−0.1741	0.350*	0.50
H46C	0.0137	0.6246	−0.1230	0.350*	0.50

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
ZN1	0.0307 (4)	0.0355 (4)	0.0312 (4)	0.0000	0.0000	0.0114 (3)
ZN2	0.0290 (4)	0.0332 (4)	0.0291 (4)	0.0000	0.0000	0.0059 (4)
O1	0.0325 (18)	0.0376 (18)	0.0360 (17)	0.0018 (14)	0.0006 (14)	0.0057 (14)
O2	0.0329 (17)	0.0330 (16)	0.0317 (17)	0.0024 (13)	−0.0014 (13)	0.0104 (13)
O3	0.0370 (18)	0.0295 (16)	0.0315 (18)	0.0001 (13)	−0.0019 (13)	0.0043 (13)
O4	0.034 (2)	0.034 (2)	0.037 (2)	0.0000	0.0000	0.006 (2)
O5	0.032 (2)	0.061 (3)	0.044 (2)	0.0000	0.0000	−0.008 (2)
O6	0.0264 (16)	0.0330 (16)	0.0422 (17)	−0.0014 (12)	0.0010 (13)	0.0095 (14)
O7	0.0402 (19)	0.0316 (18)	0.0418 (19)	−0.0017 (14)	0.0078 (15)	0.0100 (14)
O8	0.0387 (18)	0.0285 (16)	0.0335 (16)	−0.0016 (14)	−0.0013 (13)	0.0078 (13)
O9	0.026 (2)	0.040 (2)	0.026 (2)	0.0000	0.0000	0.0107 (18)
O10	0.078 (3)	0.040 (2)	0.032 (2)	0.0000	0.0000	−0.004 (2)
O11	0.087 (4)	0.048 (3)	0.027 (2)	0.0000	0.0000	0.017 (2)
O12	0.073 (3)	0.117 (4)	0.070 (3)	0.034 (2)	−0.012 (2)	−0.029 (2)
O13	0.0355 (16)	0.0338 (16)	0.0397 (16)	0.0042 (13)	0.0076 (14)	0.0111 (13)
O14	0.395 (16)	0.041 (4)	0.041 (3)	0.0000	0.0000	0.009 (3)
N1	0.052 (4)	0.074 (5)	0.068 (5)	0.0000	0.0000	0.010 (4)
N2	0.105 (4)	0.080 (4)	0.061 (3)	−0.012 (3)	0.033 (3)	−0.036 (3)
N4	0.095 (7)	0.107 (8)	0.043 (4)	0.0000	0.0000	0.001 (4)
C1	0.032 (2)	0.026 (2)	0.027 (2)	0.0026 (18)	0.0015 (18)	−0.0042 (18)
C2	0.032 (2)	0.024 (2)	0.0225 (19)	−0.0029 (17)	−0.0038 (17)	−0.0024 (16)
C3	0.038 (2)	0.023 (2)	0.0203 (19)	−0.0020 (17)	−0.0009 (17)	−0.0008 (16)
C4	0.030 (2)	0.026 (2)	0.021 (2)	0.0005 (17)	−0.0024 (17)	−0.0062 (16)
C5	0.036 (2)	0.027 (2)	0.026 (2)	0.0021 (19)	0.0004 (19)	−0.0047 (18)
C6	0.037 (2)	0.025 (2)	0.024 (2)	0.0023 (18)	−0.0026 (18)	−0.0026 (17)
C7	0.038 (2)	0.028 (2)	0.020 (2)	−0.003 (2)	−0.0049 (18)	0.0006 (17)
C8	0.038 (2)	0.022 (2)	0.037 (2)	0.0016 (18)	−0.001 (2)	−0.0026 (19)
C9	0.034 (2)	0.025 (2)	0.039 (2)	−0.0007 (18)	0.001 (2)	−0.0026 (18)
C10	0.036 (2)	0.033 (2)	0.042 (2)	0.001 (2)	−0.001 (2)	−0.0063 (19)
C11	0.037 (2)	0.034 (2)	0.032 (2)	−0.001 (2)	0.006 (2)	−0.0017 (19)
C12	0.036 (2)	0.033 (2)	0.034 (2)	0.0017 (19)	−0.006 (2)	0.0024 (19)
C13	0.089 (4)	0.049 (3)	0.042 (2)	0.010 (3)	0.017 (3)	0.014 (2)
C14	0.053 (3)	0.053 (3)	0.047 (3)	0.009 (2)	0.004 (2)	0.023 (2)
C15	0.099 (5)	0.042 (3)	0.071 (4)	−0.017 (3)	−0.027 (3)	0.024 (3)
C16	0.038 (2)	0.024 (2)	0.028 (2)	0.0002 (18)	0.001 (2)	−0.0015 (18)
C17	0.030 (2)	0.026 (2)	0.0215 (18)	−0.0027 (17)	0.0018 (17)	−0.0019 (16)
C18	0.034 (2)	0.020 (2)	0.025 (2)	−0.0023 (16)	0.0000 (17)	−0.0019 (15)
C19	0.034 (2)	0.022 (2)	0.023 (2)	0.0028 (17)	0.0001 (17)	−0.0037 (15)
C20	0.037 (2)	0.0218 (19)	0.0234 (18)	0.0022 (17)	0.001 (2)	−0.0037 (18)
C21	0.037 (2)	0.021 (2)	0.0213 (18)	−0.0039 (17)	0.0007 (17)	−0.0004 (16)
C22	0.039 (2)	0.025 (2)	0.0236 (19)	−0.0005 (17)	0.0010 (19)	−0.0031 (18)
C23	0.026 (2)	0.025 (2)	0.027 (2)	−0.0015 (16)	0.0007 (17)	−0.0018 (16)
C24	0.038 (2)	0.040 (2)	0.031 (2)	−0.004 (2)	−0.004 (2)	0.002 (2)
C25	0.032 (2)	0.030 (2)	0.039 (2)	−0.003 (2)	−0.001 (2)	0.0010 (19)
C26	0.033 (2)	0.027 (2)	0.047 (2)	0.0039 (18)	0.001 (2)	0.0010 (19)
C27	0.044 (2)	0.031 (2)	0.023 (2)	0.0009 (19)	0.0015 (19)	0.0035 (17)
C28	0.059 (3)	0.037 (2)	0.042 (2)	0.012 (2)	0.010 (2)	0.012 (2)
C29	0.053 (3)	0.040 (2)	0.045 (2)	−0.004 (2)	0.003 (2)	0.020 (2)
C30	0.060 (3)	0.044 (2)	0.027 (2)	−0.004 (2)	−0.004 (2)	0.014 (2)
C31	0.035 (4)	0.063 (5)	0.077 (6)	0.0000	0.0000	0.019 (4)
C32	0.106 (8)	0.067 (6)	0.036 (4)	0.0000	0.0000	0.017 (4)
C33	0.076 (6)	0.056 (5)	0.070 (6)	0.0000	0.0000	−0.000 (4)
C34	0.147 (11)	0.078 (8)	0.107 (9)	0.0000	0.0000	0.059 (7)
C35	0.047 (3)	0.087 (4)	0.052 (3)	0.014 (3)	−0.003 (2)	−0.037 (3)
C36	0.078 (4)	0.067 (4)	0.049 (3)	0.002 (3)	0.005 (3)	−0.020 (3)
C37	0.169 (9)	0.180 (10)	0.144 (8)	−0.112 (8)	0.106 (7)	−0.125 (8)
C38	0.109 (5)	0.056 (4)	0.053 (3)	0.026 (3)	0.004 (3)	−0.002 (3)
C40	0.065 (3)	0.043 (3)	0.037 (2)	−0.008 (2)	−0.021 (2)	−0.006 (2)
C41	0.062 (3)	0.054 (3)	0.043 (2)	−0.021 (2)	−0.021 (2)	0.009 (2)
C42	0.051 (3)	0.035 (2)	0.072 (3)	0.012 (2)	0.034 (2)	0.019 (2)
C43	0.083 (6)	0.059 (5)	0.038 (4)	0.0000	0.0000	0.017 (4)
C44	0.090 (8)	0.075 (7)	0.116 (10)	0.0000	0.0000	0.034 (7)
C45	0.070 (7)	0.25 (2)	0.027 (4)	0.0000	0.0000	0.018 (7)
C46	0.65 (5)	0.166 (18)	0.054 (8)	0.0000	0.0000	0.067 (11)

Geometric parameters (Å, º) top

Zn1—O1	1.950 (3)	C23—C26	1.533 (5)
Zn1—O1ⁱ	1.950 (3)	C24—H24A	0.960
Zn1—O4	1.977 (4)	C24—H24B	0.960
Zn1—O5	1.961 (5)	C24—H24C	0.960
Zn2—O6	1.947 (3)	C25—H25A	0.960
Zn2—O6ⁱ	1.947 (3)	C25—H25B	0.960
Zn2—O9	1.973 (5)	C25—H25C	0.960
Zn2—O10	1.986 (5)	C26—H26A	0.960
O1—C1	1.279 (5)	C26—H26B	0.960
O2—C1	1.246 (5)	C26—H26C	0.960
O3—C3	1.346 (5)	C27—C28	1.501 (6)
O3—H3O	0.983	C27—C29	1.544 (7)
O5—H5O	0.962	C27—C30	1.529 (6)
O5—H5Oⁱ	0.962	C28—H28A	0.960
O6—C16	1.267 (5)	C28—H28B	0.960
O7—C16	1.250 (5)	C28—H28C	0.960
O8—C18	1.341 (5)	C29—H29A	0.960
O9—H9O	0.927	C29—H29B	0.960
O9—H9Oⁱ	0.927	C29—H29C	0.960
O11—C31	1.222 (11)	C30—H30A	0.960
O12—C35	1.229 (7)	C30—H30B	0.960
O13—C39A	1.269 (7)	C30—H30C	0.960
O13—C39B	1.219 (12)	C31—C32	1.591 (12)
O14—C43	1.188 (11)	C32—H32A	0.960
N1—C31	1.255 (12)	C32—H32Aⁱ	0.960
N1—C33	1.471 (12)	C32—H32B	0.960
N1—C34	1.483 (14)	C32—H32Bⁱ	0.960
N2—C35	1.396 (9)	C33—H33A	0.960
N2—C37	1.459 (12)	C33—H33Aⁱ	0.960
N2—C38	1.469 (9)	C33—H33B	0.960
N3A—C39A	1.318 (8)	C33—H33Bⁱ	0.960
N3A—C41	1.505 (8)	C33—H33C	0.960
N3A—C42	1.502 (8)	C33—H33Cⁱ	0.960
N3B—C39B	1.354 (15)	C34—H34A	0.960
N3B—C40	1.517 (11)	C34—H34Aⁱ	0.960
N3B—C42	1.550 (11)	C34—H34B	0.960
N4—C43	1.265 (14)	C34—H34Bⁱ	0.960
N4—C45	1.358 (19)	C35—C36	1.415 (8)
N4—C46	1.36 (2)	C36—H36A	0.960
C1—C2	1.497 (6)	C36—H36B	0.960
C2—C3	1.408 (6)	C36—H36C	0.960
C2—C7	1.394 (5)	C37—H37A	0.960
C3—C4	1.418 (6)	C37—H37B	0.960
C4—C5	1.401 (5)	C37—H37C	0.960
C4—C8	1.548 (6)	C38—H38A	0.960
C5—C6	1.399 (6)	C38—H38B	0.960
C5—H5	0.950	C38—H38C	0.960
C6—C7	1.392 (6)	C39A—C40	1.535 (9)
C6—C12	1.517 (6)	C39B—C41	1.565 (13)
C7—H7	0.950	C40—H40AA	0.950
C8—C9	1.535 (6)	C40—H40AB	0.950
C8—C10	1.533 (6)	C40—H40AC	0.950
C8—C11	1.545 (6)	C41—H41AA	0.950
C9—H9A	0.960	C41—H41AB	0.950
C9—H9B	0.960	C41—H41AC	0.950
C9—H9C	0.960	C42—H42AA	0.950
C10—H10A	0.960	C42—H42AB	0.950
C10—H10B	0.960	C42—H42AC	0.950
C10—H10C	0.960	C40—H40BA	0.950
C11—H11A	0.960	C40—H40BB	0.950
C11—H11B	0.960	C40—H40BC	0.950
C11—H11C	0.960	C41—H41BA	0.950
C12—C13	1.512 (7)	C41—H41BB	0.950
C12—C14	1.509 (7)	C41—H41BC	0.950
C12—C15	1.530 (7)	C42—H42BA	0.950
C13—H13A	0.960	C42—H42BB	0.950
C13—H13B	0.960	C42—H42BC	0.950
C13—H13C	0.960	C43—C44	1.463 (14)
C14—H14A	0.960	C44—H44A	0.960
C14—H14B	0.960	C44—H44Aⁱ	0.960
C14—H14C	0.960	C44—H44B	0.960
C15—H15A	0.960	C44—H44Bⁱ	0.960
C15—H15B	0.960	C44—H44C	0.960
C15—H15C	0.960	C44—H44Cⁱ	0.960
C16—C17	1.493 (6)	C45—H45A	0.960
C17—C18	1.421 (5)	C45—H45Aⁱ	0.960
C17—C22	1.400 (5)	C45—H45B	0.960
C18—C19	1.404 (6)	C45—H45Bⁱ	0.960
C19—C20	1.407 (5)	C45—H45C	0.960
C19—C23	1.543 (6)	C45—H45Cⁱ	0.960
C20—C21	1.416 (6)	C46—H46A	0.950
C20—H20	0.950	C46—H46A	0.950
C21—C22	1.392 (6)	C46—H46B	0.950
C21—C27	1.547 (5)	C46—H46B	0.950
C22—H22	0.950	C46—H46C	0.950
C23—C24	1.529 (6)	C46—H46C	0.950
C23—C25	1.557 (6)

O4···O13ⁱⁱ	2.703 (4)	O10···O14	2.585 (8)
O4···O13ⁱⁱⁱ	2.703 (4)	O11···O10^v	2.610 (7)
O5···O12	2.717 (5)	O12···O5	2.717 (5)
O5···O12ⁱ	2.717 (5)	O13···O4^vi	2.703 (4)
O9···O13	2.725 (4)	O13···O9	2.725 (4)
O9···O13ⁱ	2.725 (4)	O14···O10	2.585 (8)
O10···O11^iv	2.610 (7)

O1—ZN1—O1ⁱ	101.47 (13)	C21—C27—C30	108.7 (3)
O1—ZN1—O4	112.96 (11)	C28—C27—C29	107.2 (3)
O1—ZN1—O5	110.88 (13)	C28—C27—C30	110.7 (4)
O1ⁱ—ZN1—O4	112.96 (11)	C29—C27—C30	108.3 (3)
O1ⁱ—ZN1—O5	110.88 (13)	C27—C28—H28A	109.5
O4—ZN1—O5	107.7 (2)	C27—C28—H28B	109.5
O6—ZN2—O6ⁱ	100.57 (12)	C27—C28—H28C	109.5
O6—ZN2—O9	117.97 (11)	H28A—C28—H28B	109.5
O6—ZN2—O10	104.46 (12)	H28A—C28—H28C	109.5
O6ⁱ—ZN2—O9	117.97 (11)	H28B—C28—H28C	109.5
O6ⁱ—ZN2—O10	104.46 (12)	C27—C29—H29A	109.5
O9—ZN2—O10	109.78 (18)	C27—C29—H29B	109.5
ZN1—O1—C1	113.9 (2)	C27—C29—H29C	109.5
C3—O3—H3O	99.2	H29A—C29—H29B	109.5
ZN1—O5—H5O	122.3	H29A—C29—H29C	109.5
ZN1—O5—H5Oⁱ	122.3	H29B—C29—H29C	109.5
H5O—O5—H5Oⁱ	98.4	C27—C30—H30A	109.5
ZN2—O6—C16	114.1 (2)	C27—C30—H30B	109.5
ZN2—O9—H9O	118.9	C27—C30—H30C	109.5
ZN2—O9—H9Oⁱ	118.9	H30A—C30—H30B	109.5
H9O—O9—H9Oⁱ	107.6	H30A—C30—H30C	109.5
C31—N1—C33	117.3 (8)	H30B—C30—H30C	109.5
C31—N1—C34	124.5 (8)	O11—C31—N1	126.6 (9)
C33—N1—C34	118.2 (7)	O11—C31—C32	118.6 (7)
C35—N2—C37	114.8 (6)	N1—C31—C32	114.7 (8)
C35—N2—C38	120.0 (5)	C31—C32—H32A	109.5
C37—N2—C38	124.8 (6)	C31—C32—H32Aⁱ	109.5
C39A—N3A—C41	115.0 (5)	C31—C32—H32B	109.5
C39A—N3A—C42	118.1 (5)	C31—C32—H32Bⁱ	109.5
C41—N3A—C42	126.9 (4)	H32A—C32—H32B	109.5
C39B—N3B—C40	114.0 (8)	H32Aⁱ—C32—H32Bⁱ	109.5
C39B—N3B—C42	119.7 (8)	N1—C33—H33A	109.5
C40—N3B—C42	126.3 (7)	N1—C33—H33Aⁱ	109.5
C43—N4—C45	119.2 (10)	N1—C33—H33B	109.5
C43—N4—C46	123.8 (12)	N1—C33—H33Bⁱ	109.5
C45—N4—C46	117.0 (10)	N1—C33—H33C	109.5
O1—C1—O2	122.2 (3)	N1—C33—H33Cⁱ	109.5
O1—C1—C2	117.1 (3)	H33A—C33—H33B	109.5
O2—C1—C2	120.7 (3)	H33A—C33—H33C	109.5
C1—C2—C3	119.0 (3)	H33Aⁱ—C33—H33Bⁱ	109.5
C1—C2—C7	120.3 (4)	H33Aⁱ—C33—H33Cⁱ	109.5
C3—C2—C7	120.6 (4)	H33B—C33—H33C	109.5
O3—C3—C2	120.4 (3)	H33Bⁱ—C33—H33Cⁱ	109.5
O3—C3—C4	120.4 (3)	N1—C34—H34A	109.5
C2—C3—C4	119.1 (3)	N1—C34—H34Aⁱ	109.5
C3—C4—C5	117.5 (4)	N1—C34—H34B	109.5
C3—C4—C8	121.0 (3)	N1—C34—H34Bⁱ	109.5
C5—C4—C8	121.3 (3)	H34A—C34—H34B	109.5
C4—C5—C6	124.3 (4)	H34Aⁱ—C34—H34Bⁱ	109.5
C4—C5—H5	117.9	O12—C35—N2	117.6 (5)
C6—C5—H5	117.9	O12—C35—C36	124.5 (6)
C5—C6—C7	116.4 (3)	N2—C35—C36	117.9 (5)
C5—C6—C12	122.6 (4)	C35—C36—H36A	109.5
C7—C6—C12	120.9 (4)	C35—C36—H36B	109.5
C2—C7—C6	122.0 (4)	C35—C36—H36C	109.5
C2—C7—H7	119.0	H36A—C36—H36B	109.5
C6—C7—H7	119.0	H36A—C36—H36C	109.5
C4—C8—C9	111.6 (3)	H36B—C36—H36C	109.5
C4—C8—C10	111.3 (3)	N2—C37—H37A	109.5
C4—C8—C11	108.8 (3)	N2—C37—H37B	109.5
C9—C8—C10	107.5 (3)	N2—C37—H37C	109.5
C9—C8—C11	109.7 (3)	H37A—C37—H37B	109.5
C10—C8—C11	108.0 (3)	H37A—C37—H37C	109.5
C8—C9—H9A	109.5	H37B—C37—H37C	109.5
C8—C9—H9B	109.5	N2—C38—H38A	109.5
C8—C9—H9C	109.5	N2—C38—H38B	109.5
H9A—C9—H9B	109.5	N2—C38—H38C	109.5
H9A—C9—H9C	109.5	H38A—C38—H38B	109.5
H9B—C9—H9C	109.5	H38A—C38—H38C	109.5
C8—C10—H10A	109.5	H38B—C38—H38C	109.5
C8—C10—H10B	109.5	O13—C39A—N3A	118.7 (6)
C8—C10—H10C	109.5	O13—C39A—C40	123.7 (5)
H10A—C10—H10B	109.5	N3A—C39A—C40	117.6 (6)
H10A—C10—H10C	109.5	O13—C39B—N3B	113.7 (10)
H10B—C10—H10C	109.5	O13—C39B—C41	135.2 (9)
C8—C11—H11A	109.5	N3B—C39B—C41	111.1 (9)
C8—C11—H11B	109.5	C39A—C40—H40AA	109.5
C8—C11—H11C	109.5	C39A—C40—H40AB	109.5
H11A—C11—H11B	109.5	C39A—C40—H40AC	109.5
H11A—C11—H11C	109.5	H40AA—C40—H40AB	109.5
H11B—C11—H11C	109.5	H40AA—C40—H40AC	109.5
C6—C12—C13	110.6 (3)	H40AB—C40—H40AC	109.5
C6—C12—C14	113.2 (4)	N3A—C41—H41AA	109.5
C6—C12—C15	109.1 (4)	N3A—C41—H41AB	109.5
C13—C12—C14	106.2 (4)	N3A—C41—H41AC	109.5
C13—C12—C15	111.1 (4)	H41AA—C41—H41AB	109.5
C14—C12—C15	106.5 (4)	H41AA—C41—H41AC	109.5
C12—C13—H13A	109.5	H41AB—C41—H41AC	109.5
C12—C13—H13B	109.5	N3A—C42—H42AA	109.5
C12—C13—H13C	109.5	N3A—C42—H42AB	109.5
H13A—C13—H13B	109.5	N3A—C42—H42AC	109.5
H13A—C13—H13C	109.5	H42AA—C42—H42AB	109.5
H13B—C13—H13C	109.5	H42AA—C42—H42AC	109.5
C12—C14—H14A	109.5	H42AB—C42—H42AC	109.5
C12—C14—H14B	109.5	N3B—C40—H40BA	109.5
C12—C14—H14C	109.5	N3B—C40—H40BB	109.5
H14A—C14—H14B	109.5	N3B—C40—H40BC	109.5
H14A—C14—H14C	109.5	H40BA—C40—H40BB	109.5
H14B—C14—H14C	109.5	H40BA—C40—H40BC	109.5
C12—C15—H15A	109.5	H40BB—C40—H40BC	109.5
C12—C15—H15B	109.5	C39B—C41—H41BA	109.5
C12—C15—H15C	109.5	C39B—C41—H41BB	109.5
H15A—C15—H15B	109.5	C39B—C41—H41BC	109.5
H15A—C15—H15C	109.5	H41BA—C41—H41BB	109.5
H15B—C15—H15C	109.5	H41BA—C41—H41BC	109.5
O6—C16—O7	122.4 (4)	H41BB—C41—H41BC	109.5
O6—C16—C17	117.5 (3)	N3B—C42—H42BA	109.5
O7—C16—C17	120.1 (3)	N3B—C42—H42BB	109.5
C16—C17—C18	119.8 (3)	N3B—C42—H42BC	109.5
C16—C17—C22	119.9 (3)	H42BA—C42—H42BB	109.5
C18—C17—C22	120.3 (3)	H42BA—C42—H42BC	109.5
O8—C18—C17	119.3 (3)	H42BB—C42—H42BC	109.5
O8—C18—C19	120.6 (3)	O14—C43—N4	121.3 (10)
C17—C18—C19	120.1 (3)	O14—C43—C44	120.1 (9)
C18—C19—C20	118.1 (3)	N4—C43—C44	118.5 (9)
C18—C19—C23	121.0 (3)	C43—C44—H44A	109.5
C20—C19—C23	120.9 (3)	C43—C44—H44Aⁱ	109.5
C19—C20—C21	122.6 (3)	C43—C44—H44B	109.5
C19—C20—H20	118.7	C43—C44—H44Bⁱ	109.5
C21—C20—H20	118.7	C43—C44—H44C	109.5
C20—C21—C22	118.2 (3)	C43—C44—H44Cⁱ	109.5
C20—C21—C27	122.0 (3)	H44A—C44—H44B	109.5
C22—C21—C27	119.8 (3)	H44A—C44—H44C	109.5
C17—C22—C21	120.8 (4)	H44Aⁱ—C44—H44Bⁱ	109.5
C17—C22—H22	119.6	H44Aⁱ—C44—H44Cⁱ	109.5
C21—C22—H22	119.6	H44B—C44—H44C	109.5
C19—C23—C24	109.0 (3)	H44Bⁱ—C44—H44Cⁱ	109.5
C19—C23—C25	111.8 (3)	N4—C45—H45A	109.5
C19—C23—C26	111.9 (3)	N4—C45—H45Aⁱ	109.5
C24—C23—C25	108.2 (3)	N4—C45—H45B	109.5
C24—C23—C26	109.6 (3)	N4—C45—H45Bⁱ	109.5
C25—C23—C26	106.1 (3)	N4—C45—H45C	109.5
C23—C24—H24A	109.5	N4—C45—H45Cⁱ	109.5
C23—C24—H24B	109.5	H45A—C45—H45B	109.5
C23—C24—H24C	109.5	H45A—C45—H45C	109.5
H24A—C24—H24B	109.5	H45Aⁱ—C45—H45Bⁱ	109.5
H24A—C24—H24C	109.5	H45Aⁱ—C45—H45Cⁱ	109.5
H24B—C24—H24C	109.5	H45B—C45—H45C	109.5
C23—C25—H25A	109.5	H45Bⁱ—C45—H45Cⁱ	109.5
C23—C25—H25B	109.5	N4—C46—H46A	109.5
C23—C25—H25C	109.5	N4—C46—H46Aⁱ	109.5
H25A—C25—H25B	109.5	N4—C46—H46B	109.5
H25A—C25—H25C	109.5	N4—C46—H46Bⁱ	109.5
H25B—C25—H25C	109.5	N4—C46—H46C	109.5
C23—C26—H26A	109.5	N4—C46—H46Cⁱ	109.5
C23—C26—H26B	109.5	H46A—C46—H46B	109.5
C23—C26—H26C	109.5	H46A—C46—H46C	109.5
H26A—C26—H26B	109.5	H46Aⁱ—C46—H46Bⁱ	109.5
H26A—C26—H26C	109.5	H46Aⁱ—C46—H46Cⁱ	109.5
H26B—C26—H26C	109.5	H46B—C46—H46C	109.5
C21—C27—C28	110.0 (3)	H46Bⁱ—C46—H46Cⁱ	109.5
C21—C27—C29	112.0 (3)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3O···O2	0.98	1.55	2.507 (4)	163
O5—H5O···O12	0.96	1.79	2.717 (5)	161
O9—H9O···O13	0.93	1.82	2.725 (4)	165

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Diaqua­bis(3,5-di-tert-butyl-2-hydroxy­benzoato-κO1)zinc(II) dimethyl­acetamide tri­solvate

Supporting information

Key indicators

checkCIF/PLATON results

Diaquabis(3,5-di-tert-butyl-2-hydroxybenzoato-κO¹)zinc(II) dimethylacetamide trisolvate