An X-ray powder diffraction study of catena-poly­[[bis(1-methyl-1H-tetrazole-κN⁴)copper(II)]-di-μ-bromo]

The crystal structure of the polymeric title complex, [CuBr₂(C₄H₈N₈)₂]_n, has been solved from X-ray powder data and refined with the Rietveld method using geometrical soft restraints. The Cu atom, lying on an inversion centre, has octahedral coordination, with two N atoms [Cu—N = 2.090 (13) Å] and two Br atoms [Cu—Br = 2.432 (4) Å] in the equatorial positions. The axial sites of the octahedron are occupied by two Br atoms, with Cu—Br distances of 3.101 (4) Å. Each Br atom is a bridge between neighbouring Cu atoms, which is responsible for formation of polymeric layers parallel to the bc plane, with only van der Waals interactions between them.

Key indicators

• Powder X-ray study
• T = 293 K
• Mean [sigma](N-C) = 0.016 Å
• R factor = 0.000
• wR factor = 0.000
• Data-to-parameter ratio = 0.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT023_ALERT_3_A Resolution (too) Low [sin(th)/Lambda < 0.6].....       0.00 Deg.

Author Response: This is powder diffraction data

PLAT025_ALERT_1_A Hmin..Lmax Data Incomplete or Missing ..........          ?

Author Response: This is powder diffraction data

PLAT037_ALERT_1_A _diffrn_reflns_theta_full .......... Not Given .          ?

Author Response: This information may be found in item of CIF '_pd_meas_2theta_range'

PLAT038_ALERT_1_A _diffrn_measured_fraction_theta_max  Not Given .          ?

Author Response: This is powder diffraction data

PLAT039_ALERT_1_A _diffrn_measured_fraction_theta_full Not Given .          ?

Author Response: This is powder diffraction data.

PLAT095_ALERT_1_A No Residual Density Maximum Given ..............          ?

Author Response: This is powder diffraction data. Because of sample texture, the use of SHELXL program is not possible for evaluation of this value.

PLAT096_ALERT_1_A No Residual Density Minimum Given ..............          ?

Author Response: This is powder diffraction data. Because of sample texture, the use of SHELXL program is not possible for evaluation of this value.

Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          8
PLAT210_ALERT_3_B No Anisotropic ADP's Found in CIF ..............          ?

Alert level C
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?

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

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: local program; cell refinement: FULLPROF (Rodrigues-Carvajal, 2001); data reduction: local program; program(s) used to solve structure: EXPO (Altomare et al., 1999); program(s) used to refine structure: FULLPROF (Rodrigues-Carvajal, 2001); molecular graphics: ORTEP-3 for Windows (Farrugia, 1999) and PLATON (Spek, 2003); software used to prepare material for publication: FULLPROF.

catena-poly[[bis(1-methyl-1H-tetrazole-κN⁴)copper(II)]-di-µ-bromo]

Crystal data

[CuBr2(C4H8N8)2]	Z = 2
Mr = 391.53	Dx = 2.317 Mg m^−3
Monoclinic, P21/c	Cu Kα radiation, λ = 1.5418 Å
Hall symbol: -P 2ybc	T = 293 K
a = 11.0319 (5) Å	Particle morphology: plate
b = 6.8524 (4) Å	brown
c = 7.7018 (4) Å	flat_sheet, 30 × 30 mm
β = 105.444 (3)°	Specimen preparation: Prepared at 293 K
V = 561.20 (5) Å^3

Data collection

HZG-4A (Carl Zeiss, Jena) diffractometer	Data collection mode: reflection
Radiation source: fine-focus sealed X-ray tube, BSV-29	Scan method: step
Ni filtered monochromator	2θmin = 5°, 2θmax = 110°, 2θstep = 0.02°
Specimen mounting: packed powder pellet

Refinement

Refinement on Inet	44 parameters
Least-squares matrix: full with fixed elements per cycle	17 restraints
Rp = 0.054	0 constraints
Rwp = 0.090	H-atom parameters constrained
Rexp = 0.073	Weighting scheme based on measured s.u.'s
RBragg = 0.049	(Δ/σ)max = 0.016
5251 data points	Background function: polynomial
Profile function: pseudo-Voight

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cu	0.00000	0.00000	0.00000	0.034 (3)*
Br	0.0933 (2)	0.2051 (6)	0.2589 (5)	0.0173 (16)*
N1	0.3146 (9)	−0.3913 (13)	0.115 (4)	0.061 (5)*
N2	0.3542 (11)	−0.2229 (13)	0.055 (3)	0.061 (5)*
N3	0.2804 (9)	−0.0756 (14)	0.035 (4)	0.061 (5)*
N4	0.1702 (9)	−0.1519 (13)	0.052 (4)	0.061 (5)*
C5	0.1947 (9)	−0.3381 (15)	0.077 (5)	0.061 (5)*
C6	0.3781 (13)	−0.5829 (15)	0.142 (4)	0.061 (5)*
H5	0.1309	−0.4294	0.0679	0.073*
H6A	0.4673	−0.5644	0.16740	0.092*
H6B	0.3495	−0.6602	0.0348	0.092*
H6C	0.3587	−0.6488	0.2412	0.092*

Geometric parameters (Å, º)

Cu—Br	2.432 (4)	N3—N4	1.361 (18)
Cu—Br^i	3.101 (4)	N4—C5	1.308 (15)
Cu—N4	2.090 (13)	C5—H5	0.93
N1—N2	1.356 (18)	C6—H6A	0.96
N1—C5	1.33 (2)	C6—H6B	0.96
N1—C6	1.477 (16)	C6—H6C	0.96
N2—N3	1.280 (16)
N2—N1—C5	94.9 (17)	N1—C5—N4	117.1 (17)
N2—N1—C6	128.4 (16)	N1—C6—H6A	109.4
C5—N1—C6	133.0 (19)	N1—C6—H6B	109.4
N1—N2—N3	117.3 (16)	N1—C6—H6C	109.4
N2—N3—N4	104.0 (16)	N4—Cu—Br	88.1 (7)
Cu—N4—N3	124.7 (11)	N4—Cu—Br^i	89.1 (6)
Cu—N4—C5	130.9 (12)	Br—Cu—Br^i	91.2 (2)
N3—N4—C5	103.5 (15)

Symmetry code: (i) −x, y−1/2, −z+1/2.