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###                                                                        ###
###        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 2.1.    #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_II
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis[N-(2-aminoethyl)morpholine]copper(II) bis(tetrafluoroborate)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H28 Cu N4 O2 2+, 2 B F4 -'
_chemical_formula_sum     'C12 H28 B2 Cu F8 N4 O2'
_chemical_formula_iupac     '[Cu (C6 H14 N2 O)2] (B F4)2'
_chemical_formula_weight     497.54
_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     7.6461(6)
_cell_length_b     8.4018(7)
_cell_length_c     8.4258(7)
_cell_angle_alpha     85.890(10)
_cell_angle_beta     78.080(10)
_cell_angle_gamma     69.757(9)
_cell_volume     496.90(7)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     6907
_cell_measurement_theta_min     3
_cell_measurement_theta_max     56
_cell_measurement_temperature     170(2)
_exptl_crystal_description     block
_exptl_crystal_colour     violet
_exptl_crystal_size_max     0.11
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.09
_exptl_crystal_density_diffrn     1.663
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     255
_exptl_absorpt_coefficient_mu     1.188
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
;
_diffrn_ambient_temperature     170(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'
_diffrn_measurement_method     φ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4509
_diffrn_reflns_av_R_equivalents     0.0316
_diffrn_reflns_av_sigmaI/netI     0.0321
_diffrn_reflns_theta_min     2.47
_diffrn_reflns_theta_max     27.97
_diffrn_reflns_theta_full     27.97
_diffrn_measured_fraction_theta_max     0.970
_diffrn_measured_fraction_theta_full     0.970
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     none
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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     2317
_reflns_number_gt     2158
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0363
_refine_ls_R_factor_gt     0.0336
_refine_ls_wR_factor_gt     0.0899
_refine_ls_wR_factor_ref     0.0918
_refine_ls_goodness_of_fit_ref     1.085
_refine_ls_restrained_S_all     1.085
_refine_ls_number_reflns     2317
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0616P)²+0.1224P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.582
_refine_diff_density_min     -0.925
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.051(8)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'B' 'B' 0.0013 0.0007
                         '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'
    'F' 'F' 0.0171 0.0103
                         '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'
_computing_data_collection     'IPDS Program Package (Stoe & Cie, 1998)'
_computing_cell_refinement     'IPDS Program Package'
_computing_data_reduction     'IPDS Program Package'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material     'CIFTAB in SHELXTL'
loop_
    _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
    _atom_site_type_symbol
    Cu1 0.5000 0.5000 0.5000 0.01024(13) Uani d S 1 . . Cu
    O1 0.5816(2) 0.2315(2) -0.02139(16) 0.0255(3) Uani d . 1 . . O
    C1 0.7167(3) 0.3181(2) 0.1824(2) 0.0185(4) Uani d . 1 . . C
    H1A 0.8334 0.2866 0.2282 0.022 Uiso calc R 1 . . H
    H1B 0.6933 0.4339 0.1367 0.022 Uiso calc R 1 . . H
    C2 0.7481(3) 0.1947(3) 0.0466(2) 0.0243(4) Uani d . 1 . . C
    H2A 0.8550 0.2015 -0.0395 0.029 Uiso calc R 1 . . H
    H2B 0.7828 0.0775 0.0899 0.029 Uiso calc R 1 . . H
    N1 0.5520(2) 0.31936(18) 0.31623(18) 0.0128(3) Uani d . 1 . . N
    C3 0.4247(3) 0.2219(3) 0.1021(2) 0.0226(4) Uani d . 1 . . C
    H3A 0.4546 0.1055 0.1470 0.027 Uiso calc R 1 . . H
    H3B 0.3101 0.2477 0.0541 0.027 Uiso calc R 1 . . H
    C4 0.3851(3) 0.3480(2) 0.2379(2) 0.0177(4) Uani d . 1 . . C
    H4A 0.3476 0.4644 0.1931 0.021 Uiso calc R 1 . . H
    H4B 0.2769 0.3392 0.3215 0.021 Uiso calc R 1 . . H
    C5 0.5910(3) 0.1565(2) 0.4095(2) 0.0156(4) Uani d . 1 . . C
    H5A 0.6467 0.0596 0.3332 0.019 Uiso calc R 1 . . H
    H5B 0.4706 0.1494 0.4750 0.019 Uiso calc R 1 . . H
    C6 0.7276(3) 0.1472(2) 0.5202(2) 0.0181(4) Uani d . 1 . . C
    H6A 0.7384 0.0480 0.5932 0.022 Uiso calc R 1 . . H
    H6B 0.8553 0.1339 0.4547 0.022 Uiso calc R 1 . . H
    N2 0.6552(2) 0.30611(18) 0.61767(18) 0.0138(3) Uani d . 1 . . N
    H2C 0.7561 0.3307 0.6395 0.017 Uiso calc R 1 . . H
    H2D 0.5823 0.2904 0.7149 0.017 Uiso calc R 1 . . H
    B1 0.8656(3) 0.6660(3) 0.2880(3) 0.0180(4) Uani d . 1 . . B
    F1 0.9350(2) 0.76135(18) 0.3711(2) 0.0388(4) Uani d . 1 . . F
    F2 0.80818(18) 0.54918(16) 0.39602(15) 0.0252(3) Uani d . 1 . . F
    F3 0.70684(18) 0.77470(16) 0.23059(15) 0.0257(3) Uani d . 1 . . F
    F4 1.0038(2) 0.57962(19) 0.16098(19) 0.0412(4) Uani d . 1 . . F
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
    Cu1 0.01371(18) 0.00780(17) 0.01188(18) -0.00609(12) -0.00480(11)
                                                                     0.00222(10)
    O1 0.0357(8) 0.0329(8) 0.0132(6) -0.0196(7) -0.0022(6) -0.0002(6)
    C1 0.0210(9) 0.0196(9) 0.0180(8) -0.0137(7) 0.0005(7) 0.0030(7)
    C2 0.0275(11) 0.0264(10) 0.0196(9) -0.0140(9) 0.0030(7) -0.0018(8)
    N1 0.0168(7) 0.0113(7) 0.0136(7) -0.0084(6) -0.0043(5) 0.0020(5)
    C3 0.0319(11) 0.0284(10) 0.0152(8) -0.0196(9) -0.0049(7) -0.0013(7)
    C4 0.0197(9) 0.0211(9) 0.0168(8) -0.0103(7) -0.0074(7) 0.0006(7)
    C5 0.0244(9) 0.0091(7) 0.0158(8) -0.0084(7) -0.0054(7) 0.0024(6)
    C6 0.0218(9) 0.0108(8) 0.0201(9) -0.0019(7) -0.0075(7) 0.0014(6)
    N2 0.0167(7) 0.0127(7) 0.0141(7) -0.0072(6) -0.0044(5) 0.0018(5)
    B1 0.0151(9) 0.0180(10) 0.0236(10) -0.0093(8) -0.0039(8) 0.0006(8)
    F1 0.0380(8) 0.0292(7) 0.0661(10) -0.0204(6) -0.0324(7) 0.0034(7)
    F2 0.0286(6) 0.0273(6) 0.0249(6) -0.0182(5) -0.0032(5) 0.0054(5)
    F3 0.0243(6) 0.0270(6) 0.0282(6) -0.0075(5) -0.0132(5) 0.0020(5)
    F4 0.0307(8) 0.0373(8) 0.0408(8) -0.0059(6) 0.0147(6) 0.0010(6)
_geom_special_details
;
 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.
;
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
    Cu1 N2 . 1.9904(15) y
    Cu1 N2 2_666 1.9904(15) ?
    Cu1 N1 2_666 2.1270(14) ?
    Cu1 N1 . 2.1270(14) y
    O1 C2 . 1.431(3) ?
    O1 C3 . 1.438(2) ?
    C1 N1 . 1.504(2) ?
    C1 C2 . 1.525(3) ?
    C1 H1A . 0.9900 ?
    C1 H1B . 0.9900 ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
    N1 C4 . 1.495(2) ?
    N1 C5 . 1.496(2) ?
    C3 C4 . 1.527(3) ?
    C3 H3A . 0.9900 ?
    C3 H3B . 0.9900 ?
    C4 H4A . 0.9900 ?
    C4 H4B . 0.9900 ?
    C5 C6 . 1.517(3) ?
    C5 H5A . 0.9900 ?
    C5 H5B . 0.9900 ?
    C6 N2 . 1.490(2) ?
    C6 H6A . 0.9900 ?
    C6 H6B . 0.9900 ?
    N2 H2C . 0.9200 ?
    N2 H2D . 0.9200 ?
    B1 F4 . 1.380(2) ?
    B1 F1 . 1.394(2) ?
    B1 F3 . 1.398(3) ?
    B1 F2 . 1.410(2) ?
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
    N2 Cu1 N2 . 2_666 180.00 y
    N2 Cu1 N1 . 2_666 94.56(6) y
    N2 Cu1 N1 2_666 2_666 85.44(6) ?
    N2 Cu1 N1 . . 85.44(6) y
    N2 Cu1 N1 2_666 . 94.56(6) ?
    N1 Cu1 N1 2_666 . 180.0 y
    C2 O1 C3 . . 110.11(14) ?
    N1 C1 C2 . . 112.60(14) ?
    N1 C1 H1A . . 109.1 ?
    C2 C1 H1A . . 109.1 ?
    N1 C1 H1B . . 109.1 ?
    C2 C1 H1B . . 109.1 ?
    H1A C1 H1B . . 107.8 ?
    O1 C2 C1 . . 111.53(17) ?
    O1 C2 H2A . . 109.3 ?
    C1 C2 H2A . . 109.3 ?
    O1 C2 H2B . . 109.3 ?
    C1 C2 H2B . . 109.3 ?
    H2A C2 H2B . . 108.0 ?
    C4 N1 C5 . . 110.10(13) ?
    C4 N1 C1 . . 106.77(14) ?
    C5 N1 C1 . . 112.15(14) ?
    C4 N1 Cu1 . . 113.19(11) ?
    C5 N1 Cu1 . . 102.13(10) ?
    C1 N1 Cu1 . . 112.58(10) ?
    O1 C3 C4 . . 110.28(15) ?
    O1 C3 H3A . . 109.6 ?
    C4 C3 H3A . . 109.6 ?
    O1 C3 H3B . . 109.6 ?
    C4 C3 H3B . . 109.6 ?
    H3A C3 H3B . . 108.1 ?
    N1 C4 C3 . . 113.18(16) ?
    N1 C4 H4A . . 108.9 ?
    C3 C4 H4A . . 108.9 ?
    N1 C4 H4B . . 108.9 ?
    C3 C4 H4B . . 108.9 ?
    H4A C4 H4B . . 107.8 ?
    N1 C5 C6 . . 110.10(14) ?
    N1 C5 H5A . . 109.6 ?
    C6 C5 H5A . . 109.6 ?
    N1 C5 H5B . . 109.6 ?
    C6 C5 H5B . . 109.6 ?
    H5A C5 H5B . . 108.2 ?
    N2 C6 C5 . . 108.99(15) ?
    N2 C6 H6A . . 109.9 ?
    C5 C6 H6A . . 109.9 ?
    N2 C6 H6B . . 109.9 ?
    C5 C6 H6B . . 109.9 ?
    H6A C6 H6B . . 108.3 ?
    C6 N2 Cu1 . . 111.15(11) ?
    C6 N2 H2C . . 109.4 ?
    Cu1 N2 H2C . . 109.4 ?
    C6 N2 H2D . . 109.4 ?
    Cu1 N2 H2D . . 109.4 ?
    H2C N2 H2D . . 108.0 ?
    F4 B1 F1 . . 110.47(17) ?
    F4 B1 F3 . . 110.36(17) ?
    F1 B1 F3 . . 108.87(17) ?
    F4 B1 F2 . . 109.56(17) ?
    F1 B1 F2 . . 109.16(17) ?
    F3 B1 F2 . . 108.37(16) ?
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
    N2 H2C F1 2_766 0.92 2.20 3.006(2) 146
    N2 H2D O1 1_556 0.92 2.24 3.0376(19) 145
    N2 H2D F3 2_666 0.92 2.40 3.0781(19) 130
data_global
_journal_date_recd_electronic     2005-03-24
_journal_date_accepted     2005-03-30
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      5
_journal_page_first     m824
_journal_page_last     m825
_journal_paper_category     EM
_publ_contact_author
;
      Christian Näther
      Institut für Anorganische Chemie
      Christian-Albrechts-Universität Kiel
      Olshausenstr. 40
      D-24098 Kiel
      Germany
;
_publ_contact_author_email     cnaether@ac.uni-kiel.de
_publ_contact_author_fax     '(+)431-880-1520'
_publ_contact_author_phone     '(+)431-880-2092'
_publ_section_title
;
Bis[N-(2-aminoethyl)morpholine]copper(II) bis(tetrafluoroborate)
;
loop_
    _publ_author_name
    _publ_author_address
    'Sander, Ole'
;
Institut für Anorganische Chemie
Christian-Albrechts-Universität Kiel
Olshausenstraße 40
D-24098 Kiel
Germany
;
    'Tuczek, Felix'
;
Institut für Anorganische Chemie
Christian-Albrechts-Universität Kiel
Olshausenstraße 40
D-24098 Kiel
Germany
;
    'Näther, Christian'
;
Institut für Anorganische Chemie
Christian-Albrechts-Universität Kiel
Olshausenstraße 40
D-24098 Kiel
Germany
;
