##############################################################################
### ###
### Electronic paper (Acta Crystallographica Section E) ###
### ###
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# #
# This CIF contains the data in a paper accepted for publication in Acta #
# Crystallographica Section E. It conforms to the requirements of Notes #
# for Authors for Section E, and has been peer reviewed under the auspices #
# of the IUCr Commission on Journals. #
# #
# Full details of the Crystallographic Information File format #
# are given in the paper "The Crystallographic Information File (CIF): #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H. #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. #
# #
# The current version of the core CIF dictionary is obtainable from #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. #
# #
# Software is freely available for graphical display of the structure(s) in #
# this CIF. For information consult the CIF home page http://www.iucr.org/ #
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data_I
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
(1,4,7,10-Tetraazacyclododecane-
\k^4^N^1^,N^4^,N^7^,N^10^)(tetraoxidomolybdato-
\kO)copper(II) monohydrate
;
_chemical_name_common ?
_chemical_formula_moiety 'C8 H20 Cu Mo N4 O4, H2 O'
_chemical_formula_sum 'C8 H22 Cu Mo N4 O5'
_chemical_formula_iupac '[Cu Mo O4 (C8 H20 N4)], H2 O'
_chemical_formula_weight 413.78
_chemical_melting_point ?
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_hall '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 8.6985(6)
_cell_length_b 8.9784(6)
_cell_length_c 9.0055(6)
_cell_angle_alpha 90.358(6)
_cell_angle_beta 91.949(6)
_cell_angle_gamma 100.742(5)
_cell_volume 690.54(8)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 16326
_cell_measurement_theta_min 2.99
_cell_measurement_theta_max 29.60
_cell_measurement_temperature 200(2)
_exptl_crystal_description plate
_exptl_crystal_colour blue
_exptl_crystal_size_max .22
_exptl_crystal_size_mid .21
_exptl_crystal_size_min .13
_exptl_crystal_density_diffrn 1.990
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 418
_exptl_absorpt_coefficient_mu 2.470
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details '(X-RED; Stoe & Cie, 2009)'
_exptl_absorpt_correction_T_min 0.6115
_exptl_absorpt_correction_T_max 0.7366
_exptl_special_details
;
;
_diffrn_ambient_temperature 200(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Stoe IPDS 2T'
_diffrn_measurement_device '2-circle goniometer'
_diffrn_measurement_method 'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number 9700
_diffrn_reflns_av_R_equivalents 0.0370
_diffrn_reflns_av_sigmaI/netI 0.0260
_diffrn_reflns_theta_min 2.99
_diffrn_reflns_theta_max 27.00
_diffrn_reflns_theta_full 27.00
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_limit_l_max 10
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F^2^, conventional
R-factors R are based on F, with F set to zero for
negative F^2^. The threshold expression of F^2^ >
\s(F^2^) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F^2^ are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total 3017
_reflns_number_gt 2788
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0265
_refine_ls_R_factor_gt 0.0239
_refine_ls_wR_factor_gt 0.0616
_refine_ls_wR_factor_ref 0.0627
_refine_ls_goodness_of_fit_ref 1.041
_refine_ls_restrained_S_all 1.040
_refine_ls_number_reflns 3017
_refine_ls_number_parameters 196
_refine_ls_number_restraints 6
_refine_ls_number_constraints 0
_refine_ls_hydrogen_treatment mixed
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.2037P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.475
_refine_diff_density_min -1.048
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N' 'N' 0.0061 0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cu' 'Cu' 0.3201 1.2651
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Mo' 'Mo' -1.6832 0.6857
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection 'X-AREA (Stoe & Cie, 2009)'
_computing_cell_refinement 'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction 'X-RED (Stoe & Cie, 2009)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics 'DIAMOND (Brandenburg, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 1.0572(3) 0.1738(3) 0.7826(3) 0.0250(4) Uani d . 1 . .
H H1B 0.9796 0.0794 0.7636 0.030 Uiso calc R 1 . .
H H1A 1.1463 0.1485 0.8422 0.030 Uiso calc R 1 . .
C C2 1.1135(3) 0.2435(3) 0.6371(3) 0.0262(5) Uani d . 1 . .
H H2B 1.2008 0.3300 0.6565 0.031 Uiso calc R 1 . .
H H2A 1.1523 0.1675 0.5757 0.031 Uiso calc R 1 . .
C C3 0.8796(3) 0.1769(2) 0.4653(2) 0.0226(4) Uani d . 1 . .
H H3B 0.8488 0.0845 0.5248 0.027 Uiso calc R 1 . .
H H3A 0.9349 0.1504 0.3775 0.027 Uiso calc R 1 . .
C C4 0.7365(3) 0.2401(3) 0.4169(3) 0.0264(5) Uani d . 1 . .
H H4B 0.7672 0.3273 0.3506 0.032 Uiso calc R 1 . .
H H4A 0.6610 0.1614 0.3615 0.032 Uiso calc R 1 . .
C C5 0.5518(3) 0.1652(2) 0.6197(3) 0.0227(4) Uani d . 1 . .
H H5B 0.5989 0.0732 0.6275 0.027 Uiso calc R 1 . .
H H5A 0.4539 0.1403 0.5579 0.027 Uiso calc R 1 . .
C C6 0.5167(3) 0.2183(3) 0.7734(3) 0.0246(5) Uani d . 1 . .
H H6B 0.4571 0.3019 0.7645 0.030 Uiso calc R 1 . .
H H6A 0.4521 0.1338 0.8261 0.030 Uiso calc R 1 . .
C C7 0.7290(3) 0.1527(3) 0.9414(3) 0.0272(5) Uani d . 1 . .
H H7B 0.7284 0.0635 0.8761 0.033 Uiso calc R 1 . .
H H7A 0.6640 0.1198 1.0277 0.033 Uiso calc R 1 . .
C C8 0.8955(3) 0.2202(3) 0.9938(3) 0.0289(5) Uani d . 1 . .
H H8B 0.8945 0.3004 1.0695 0.035 Uiso calc R 1 . .
H H8A 0.9460 0.1405 1.0393 0.035 Uiso calc R 1 . .
N N1 0.9846(2) 0.2852(2) 0.8642(2) 0.0224(4) Uani d D 1 . .
H H1 1.060(3) 0.356(3) 0.895(3) 0.027(7) Uiso d D 1 . .
N N2 0.9827(2) 0.2966(2) 0.5561(2) 0.0214(4) Uani d D 1 . .
H H2 1.023(3) 0.370(3) 0.494(3) 0.028(7) Uiso d D 1 . .
N N3 0.6625(2) 0.2895(2) 0.5510(2) 0.0216(4) Uani d D 1 . .
H H3 0.616(3) 0.365(3) 0.526(4) 0.036(8) Uiso d D 1 . .
N N4 0.6657(2) 0.2715(2) 0.8587(2) 0.0218(4) Uani d D 1 . .
H H4 0.650(4) 0.339(3) 0.924(3) 0.032(8) Uiso d D 1 . .
O O1 0.86208(19) 0.58802(17) 0.7174(2) 0.0254(3) Uani d . 1 . .
O O2 0.6912(2) 0.7196(2) 0.9423(2) 0.0353(4) Uani d . 1 . .
O O3 0.7520(2) 0.87043(18) 0.6678(2) 0.0310(4) Uani d . 1 . .
O O4 0.5312(2) 0.58763(19) 0.6764(2) 0.0290(4) Uani d . 1 . .
Cu Cu 0.83378(3) 0.35012(3) 0.71091(3) 0.01771(8) Uani d . 1 . .
Mo Mo 0.70937(2) 0.692556(18) 0.750742(19) 0.01796(7) Uani d . 1 . .
O O5 0.6967(2) 0.4797(2) 0.1142(2) 0.0292(4) Uani d D 1 . .
H H5 0.621(3) 0.452(3) 0.168(3) 0.033(8) Uiso d D 1 . .
H H6 0.678(5) 0.556(3) 0.069(4) 0.058(12) Uiso d D 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0261(11) 0.0227(10) 0.0282(11) 0.0109(9) -0.0037(9) -0.0040(9)
C2 0.0220(11) 0.0245(11) 0.0330(12) 0.0070(9) 0.0008(9) -0.0045(9)
C3 0.0269(11) 0.0193(10) 0.0219(10) 0.0044(8) 0.0027(8) -0.0037(8)
C4 0.0320(12) 0.0280(11) 0.0195(10) 0.0068(9) -0.0017(9) -0.0009(8)
C5 0.0204(10) 0.0188(10) 0.0281(11) 0.0021(8) -0.0020(9) -0.0031(8)
C6 0.0189(10) 0.0226(10) 0.0319(12) 0.0029(8) 0.0021(9) -0.0027(9)
C7 0.0331(13) 0.0239(11) 0.0247(11) 0.0047(9) 0.0038(9) 0.0039(9)
C8 0.0357(13) 0.0306(12) 0.0215(11) 0.0099(10) -0.0027(9) -0.0001(9)
N1 0.0219(9) 0.0202(9) 0.0251(9) 0.0053(7) -0.0039(7) -0.0042(7)
N2 0.0231(9) 0.0162(8) 0.0247(9) 0.0028(7) 0.0027(7) -0.0005(7)
N3 0.0233(9) 0.0183(8) 0.0245(9) 0.0078(7) -0.0026(7) 0.0005(7)
N4 0.0255(9) 0.0164(8) 0.0238(9) 0.0048(7) 0.0005(7) -0.0032(7)
O1 0.0254(8) 0.0135(7) 0.0378(9) 0.0048(6) 0.0036(7) 0.0007(6)
O2 0.0475(11) 0.0360(10) 0.0237(9) 0.0112(8) 0.0024(8) -0.0024(7)
O3 0.0388(10) 0.0194(8) 0.0370(10) 0.0095(7) 0.0086(8) 0.0038(7)
O4 0.0268(9) 0.0279(8) 0.0325(9) 0.0062(7) -0.0039(7) -0.0001(7)
Cu 0.01851(14) 0.01362(13) 0.02126(14) 0.00388(10) -0.00018(10) -0.00115(10)
Mo 0.02191(11) 0.01353(10) 0.01901(11) 0.00478(7) 0.00084(7) 0.00004(7)
O5 0.0301(9) 0.0259(8) 0.0324(9) 0.0067(7) 0.0048(7) -0.0017(7)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.482(3) ?
C1 C2 . 1.513(3) ?
C1 H1B . 0.9900 ?
C1 H1A . 0.9900 ?
C2 N2 . 1.484(3) ?
C2 H2B . 0.9900 ?
C2 H2A . 0.9900 ?
C3 N2 . 1.486(3) ?
C3 C4 . 1.513(3) ?
C3 H3B . 0.9900 ?
C3 H3A . 0.9900 ?
C4 N3 . 1.491(3) ?
C4 H4B . 0.9900 ?
C4 H4A . 0.9900 ?
C5 N3 . 1.485(3) ?
C5 C6 . 1.520(3) ?
C5 H5B . 0.9900 ?
C5 H5A . 0.9900 ?
C6 N4 . 1.482(3) ?
C6 H6B . 0.9900 ?
C6 H6A . 0.9900 ?
C7 N4 . 1.482(3) ?
C7 C8 . 1.520(4) ?
C7 H7B . 0.9900 ?
C7 H7A . 0.9900 ?
C8 N1 . 1.484(3) ?
C8 H8B . 0.9900 ?
C8 H8A . 0.9900 ?
N1 Cu . 2.034(2) ?
N1 H1 . 0.864(17) ?
N2 Cu . 2.0493(19) ?
N2 H2 . 0.890(17) ?
N3 Cu . 2.033(2) ?
N3 H3 . 0.881(18) ?
N4 Cu . 2.0413(19) ?
N4 H4 . 0.875(17) ?
O1 Mo . 1.7955(16) ?
O1 Cu . 2.1043(15) ?
O2 Mo . 1.7571(18) ?
O3 Mo . 1.7490(16) ?
O4 Mo . 1.7652(17) ?
O5 H5 . 0.829(18) ?
O5 H6 . 0.838(19) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 108.15(18) ?
N1 C1 H1B . . 110.1 ?
C2 C1 H1B . . 110.1 ?
N1 C1 H1A . . 110.1 ?
C2 C1 H1A . . 110.1 ?
H1B C1 H1A . . 108.4 ?
N2 C2 C1 . . 109.64(18) ?
N2 C2 H2B . . 109.7 ?
C1 C2 H2B . . 109.7 ?
N2 C2 H2A . . 109.7 ?
C1 C2 H2A . . 109.7 ?
H2B C2 H2A . . 108.2 ?
N2 C3 C4 . . 107.08(18) ?
N2 C3 H3B . . 110.3 ?
C4 C3 H3B . . 110.3 ?
N2 C3 H3A . . 110.3 ?
C4 C3 H3A . . 110.3 ?
H3B C3 H3A . . 108.6 ?
N3 C4 C3 . . 109.07(18) ?
N3 C4 H4B . . 109.9 ?
C3 C4 H4B . . 109.9 ?
N3 C4 H4A . . 109.9 ?
C3 C4 H4A . . 109.9 ?
H4B C4 H4A . . 108.3 ?
N3 C5 C6 . . 108.09(17) ?
N3 C5 H5B . . 110.1 ?
C6 C5 H5B . . 110.1 ?
N3 C5 H5A . . 110.1 ?
C6 C5 H5A . . 110.1 ?
H5B C5 H5A . . 108.4 ?
N4 C6 C5 . . 109.38(18) ?
N4 C6 H6B . . 109.8 ?
C5 C6 H6B . . 109.8 ?
N4 C6 H6A . . 109.8 ?
C5 C6 H6A . . 109.8 ?
H6B C6 H6A . . 108.2 ?
N4 C7 C8 . . 107.65(18) ?
N4 C7 H7B . . 110.2 ?
C8 C7 H7B . . 110.2 ?
N4 C7 H7A . . 110.2 ?
C8 C7 H7A . . 110.2 ?
H7B C7 H7A . . 108.5 ?
N1 C8 C7 . . 108.83(19) ?
N1 C8 H8B . . 109.9 ?
C7 C8 H8B . . 109.9 ?
N1 C8 H8A . . 109.9 ?
C7 C8 H8A . . 109.9 ?
H8B C8 H8A . . 108.3 ?
C1 N1 C8 . . 113.52(18) ?
C1 N1 Cu . . 103.80(14) ?
C8 N1 Cu . . 109.08(15) ?
C1 N1 H1 . . 107(2) ?
C8 N1 H1 . . 109(2) ?
Cu N1 H1 . . 115(2) ?
C2 N2 C3 . . 114.06(17) ?
C2 N2 Cu . . 107.64(14) ?
C3 N2 Cu . . 102.43(13) ?
C2 N2 H2 . . 108.6(19) ?
C3 N2 H2 . . 107.2(19) ?
Cu N2 H2 . . 117(2) ?
C5 N3 C4 . . 113.35(17) ?
C5 N3 Cu . . 103.78(14) ?
C4 N3 Cu . . 107.78(14) ?
C5 N3 H3 . . 111(2) ?
C4 N3 H3 . . 109(2) ?
Cu N3 H3 . . 112(2) ?
C6 N4 C7 . . 115.36(18) ?
C6 N4 Cu . . 107.91(14) ?
C7 N4 Cu . . 104.25(14) ?
C6 N4 H4 . . 108(2) ?
C7 N4 H4 . . 107(2) ?
Cu N4 H4 . . 114.3(19) ?
Mo O1 Cu . . 125.18(8) ?
N3 Cu N1 . . 148.36(7) ?
N3 Cu N4 . . 85.93(8) ?
N1 Cu N4 . . 84.96(8) ?
N3 Cu N2 . . 85.57(8) ?
N1 Cu N2 . . 85.70(8) ?
N4 Cu N2 . . 146.84(7) ?
N3 Cu O1 . . 102.97(7) ?
N1 Cu O1 . . 108.66(7) ?
N4 Cu O1 . . 106.23(7) ?
N2 Cu O1 . . 106.91(7) ?
O3 Mo O2 . . 108.43(9) ?
O3 Mo O4 . . 110.51(9) ?
O2 Mo O4 . . 108.75(9) ?
O3 Mo O1 . . 110.04(8) ?
O2 Mo O1 . . 110.65(9) ?
O4 Mo O1 . . 108.45(8) ?
H5 O5 H6 . . 106(4) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 N2 . . . . -53.5(2) ?
N2 C3 C4 N3 . . . . -55.8(2) ?
N3 C5 C6 N4 . . . . -53.4(2) ?
N4 C7 C8 N1 . . . . -53.0(2) ?
C2 C1 N1 C8 . . . . 168.05(19) ?
C2 C1 N1 Cu . . . . 49.76(19) ?
C7 C8 N1 C1 . . . . -87.1(2) ?
C7 C8 N1 Cu . . . . 28.1(2) ?
C1 C2 N2 C3 . . . . -84.7(2) ?
C1 C2 N2 Cu . . . . 28.2(2) ?
C4 C3 N2 C2 . . . . 168.62(18) ?
C4 C3 N2 Cu . . . . 52.62(18) ?
C6 C5 N3 C4 . . . . 165.92(19) ?
C6 C5 N3 Cu . . . . 49.29(19) ?
C3 C4 N3 C5 . . . . -85.7(2) ?
C3 C4 N3 Cu . . . . 28.5(2) ?
C5 C6 N4 C7 . . . . -87.4(2) ?
C5 C6 N4 Cu . . . . 28.7(2) ?
C8 C7 N4 C6 . . . . 168.22(19) ?
C8 C7 N4 Cu . . . . 50.08(19) ?
C5 N3 Cu N1 . . . . 46.9(2) ?
C4 N3 Cu N1 . . . . -73.6(2) ?
C5 N3 Cu N4 . . . . -26.66(13) ?
C4 N3 Cu N4 . . . . -147.15(14) ?
C5 N3 Cu N2 . . . . 121.25(14) ?
C4 N3 Cu N2 . . . . 0.77(14) ?
C5 N3 Cu O1 . . . . -132.40(13) ?
C4 N3 Cu O1 . . . . 107.12(14) ?
C1 N1 Cu N3 . . . . 47.2(2) ?
C8 N1 Cu N3 . . . . -74.1(2) ?
C1 N1 Cu N4 . . . . 121.02(14) ?
C8 N1 Cu N4 . . . . -0.30(15) ?
C1 N1 Cu N2 . . . . -27.13(14) ?
C8 N1 Cu N2 . . . . -148.44(15) ?
C1 N1 Cu O1 . . . . -133.53(13) ?
C8 N1 Cu O1 . . . . 105.15(15) ?
C6 N4 Cu N3 . . . . -1.03(14) ?
C7 N4 Cu N3 . . . . 122.10(15) ?
C6 N4 Cu N1 . . . . -150.70(15) ?
C7 N4 Cu N1 . . . . -27.57(14) ?
C6 N4 Cu N2 . . . . -76.5(2) ?
C7 N4 Cu N2 . . . . 46.6(2) ?
C6 N4 Cu O1 . . . . 101.31(14) ?
C7 N4 Cu O1 . . . . -135.56(14) ?
C2 N2 Cu N3 . . . . -150.00(14) ?
C3 N2 Cu N3 . . . . -29.46(13) ?
C2 N2 Cu N1 . . . . -0.44(13) ?
C3 N2 Cu N1 . . . . 120.10(14) ?
C2 N2 Cu N4 . . . . -74.40(19) ?
C3 N2 Cu N4 . . . . 46.1(2) ?
C2 N2 Cu O1 . . . . 107.77(13) ?
C3 N2 Cu O1 . . . . -131.69(13) ?
Mo O1 Cu N3 . . . . 56.76(13) ?
Mo O1 Cu N1 . . . . -122.84(11) ?
Mo O1 Cu N4 . . . . -32.74(13) ?
Mo O1 Cu N2 . . . . 146.02(11) ?
Cu O1 Mo O3 . . . . -153.37(11) ?
Cu O1 Mo O2 . . . . 86.82(12) ?
Cu O1 Mo O4 . . . . -32.38(13) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H5 O4 2_666 0.829(18) 1.952(19) 2.770(2) 169(3)
N1 H1 O5 2_766 0.864(17) 2.35(2) 3.156(3) 156(3)
N2 H2 O1 2_766 0.890(17) 2.19(2) 2.949(2) 143(3)
N3 H3 O4 2_666 0.881(18) 2.28(3) 2.955(3) 133(3)
N4 H4 O5 1_556 0.875(17) 2.10(2) 2.928(3) 157(3)
O5 H6 O2 1_554 0.838(19) 1.85(2) 2.666(3) 163(4)
C3 H3B O3 1_545 0.99 2.36 3.345(3) 174.6
data_global
_journal_date_recd_electronic 2010-06-11
_journal_date_accepted 2010-07-01
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2010
_journal_volume 66
_journal_issue 8
_journal_page_first m894
_journal_page_last m894
_journal_paper_category QM
_journal_coeditor_code BX2287
_publ_contact_author_name 'Kurt Merzweiler'
_publ_contact_author_address
;
Institut f\"ur Chemie
Naturwiss. Fakult\"at II
Martin-Luther-Universit\"at Halle-Wittenberg
Kurt-Mothes-Strasse 2
06120 Halle
Germany
;
_publ_contact_author_email 'kurt.merzweiler@chemie.uni-halle.de'
_publ_contact_author_fax '+493455527344'
_publ_contact_author_phone '+493455525623'
_publ_section_title
;\
(1,4,7,10-Tetraazacyclododecane-\k^4^N^1^,N^4^,N^7^,\
N^10^)(tetraoxidomolybdato-\kO)copper(II) monohydrate
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'Rohde, Dorothea' .
;
Institut f\"ur Chemie
Naturwisssenchaftliche Fakult\"at II
Martin-Luther-Universit\"at Halle-Wittenberg
Kurt-Mothes-Strasse 2
06120 Halle
Germany
;
'Merzweiler, Kurt' .
;
Institut f\"ur Chemie
Naturwisssenchaftliche Fakult\"at II
Martin-Luther-Universit\"at Halle-Wittenberg
Kurt-Mothes-Strasse 2
06120 Halle
Germany
;