##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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_global
_audit_creation_method     'WinGX routine CIF_UPDATE'
_audit_conform_dict_name     cif_core.dic
_audit_conform_dict_version     2.2
_journal_date_recd_electronic     2003-07-16
_journal_date_accepted     2003-10-15
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2003
_journal_volume     59
_journal_issue     11
_journal_page_first     m497
_journal_page_last     m498
_journal_paper_category     FM
_publ_contact_author_name     'Xi-Rui Zeng'
_publ_contact_author_address
;
      Chemistry Department
      JingGangShan Normal College
      343009 Ji'an, JiangXi
      China
;
_publ_contact_author_email     xiruizeng@hotmail.com
_publ_contact_author_fax     '+86-796-8100490'
_publ_contact_author_phone     '+86-796-8100490'
_publ_section_title
;
Bis(μ-di-2-pyridylamine 1-oxide)bis[(trifluoroacetato)copper(II)]
acetonitrile disolvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Zeng, Xi-Rui'
;
Department of Chemistry
JiangGangShan Normal College
343009 Ji'an
Jiangxi
People's Republic of China
;
    'Fang, Xiao-Niu'
;
Department of Chemistry
JiangGangShan Normal College
343009 Ji'an
Jiangxi
People's Republic of China
;
    'Peng, Shie-Ming'
;
Department of Chemistry
National Taiwan University
Taipei 10764
Taiwan
;
    'Lin, Hsiu-Mei'
;
Institute of Chemistry
Academia Sinica
Taipei
Taiwan
;
data_I
_chemical_name_systematic
;
Bis(μ-di-2-pyridylamine 1-oxide)bis[(trifluoroacetato)copper(II)]
acetonitrile disolvate
;
_chemical_name_common
;
Bis(μ-di-2-pyridylamine 1-oxide)bis[(trifluoroacetato)copper(II)]
acetonitrile disolvate
;
_chemical_formula_moiety     'C24 H16 Cu2 F6 N6 O6, 2(C2 H3 N)'
_chemical_formula_sum     'C28 H22 Cu2 F6 N8 O6'
_chemical_formula_iupac     '[Cu2 (C2 F3 O2)2 (C10 H8 N3 O)2], C2 H3 N'
_chemical_formula_weight     807.62
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     21.203(4)
_cell_length_b     7.468(2)
_cell_length_c     22.123(5)
_cell_angle_alpha     90.00
_cell_angle_beta     108.947(15)
_cell_angle_gamma     90.00
_cell_volume     3313.2(13)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2991
_cell_measurement_theta_min     1.95
_cell_measurement_theta_max     24.95
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     'green'
_exptl_crystal_size_max     0.38
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.22
_exptl_crystal_density_diffrn     1.619
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1624
_exptl_absorpt_coefficient_mu     1.371
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details     '(North et al., 1968)'
_exptl_absorpt_correction_T_min     0.6746
_exptl_absorpt_correction_T_max     0.7379
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf-Nonius TurboCAD-4'
_diffrn_measurement_device     'κ-geometry diffractometer'
_diffrn_measurement_method     'non-profiled ω/2θ'
_diffrn_reflns_number     2991
_diffrn_reflns_av_R_equivalents     0.0305
_diffrn_reflns_theta_min     1.95
_diffrn_reflns_theta_max     24.95
_diffrn_reflns_theta_full     24.95
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -25
_diffrn_reflns_limit_h_max     0
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     0
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     26
_diffrn_standards_number     3
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     4
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    -5 -1 -5
    3 -1 -8
    -8 -2 5
_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     2905
_reflns_number_gt     2106
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0605
_refine_ls_R_factor_gt     0.0327
_refine_ls_wR_factor_gt     0.0840
_refine_ls_wR_factor_ref     0.0951
_refine_ls_goodness_of_fit_ref     1.022
_refine_ls_restrained_S_all     1.022
_refine_ls_number_reflns     2905
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0434P)²+4.4467P] 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     0.378
_refine_diff_density_min     -0.305
_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'
    'Cu' 'Cu' 0.3201 1.2651
                         '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'
    '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'
_computing_data_collection     'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_cell_refinement     'CAD-4 EXPRESS'
_computing_data_reduction     'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek 2003)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
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 0.077921(19) 0.82944(5) 0.242472(18) 0.03412(14) Uani d . 1 . . Cu
    F1 0.05215(19) 0.8688(7) 0.03118(14) 0.1504(18) Uani d . 1 . . F
    F2 0.15263(18) 0.8393(6) 0.04244(14) 0.1319(15) Uani d . 1 . . F
    F3 0.0981(2) 0.6210(5) 0.05413(15) 0.1387(16) Uani d . 1 . . F
    O1 0.13687(12) 0.6448(3) 0.28787(11) 0.0464(6) Uani d . 1 . . O
    O2 0.08703(13) 0.7495(3) 0.16202(11) 0.0503(6) Uani d . 1 . . O
    O3 0.16304(15) 0.9529(4) 0.15950(15) 0.0755(9) Uani d . 1 . . O
    N1 0.14496(13) 0.6511(4) 0.35119(13) 0.0395(6) Uani d . 1 . . N
    N2 0.06414(12) 0.8649(3) 0.32414(11) 0.0340(6) Uani d . 1 . . N
    N3 -0.02915(12) 1.0443(3) 0.30153(12) 0.0340(6) Uani d . 1 . . N
    C1 0.18989(18) 0.5407(5) 0.39069(18) 0.0512(9) Uani d . 1 . . C
    H1 0.2142 0.4619 0.3743 0.061 Uiso calc R 1 . . H
    C2 0.19980(19) 0.5444(6) 0.45463(19) 0.0591(10) Uani d . 1 . . C
    H2 0.2311 0.4691 0.4822 0.071 Uiso calc R 1 . . H
    C3 0.1629(2) 0.6614(5) 0.47816(18) 0.0548(10) Uani d . 1 . . C
    H3 0.1691 0.6643 0.5217 0.066 Uiso calc R 1 . . H
    C4 0.11725(18) 0.7727(5) 0.43759(16) 0.0453(8) Uani d . 1 . . C
    H4 0.0923 0.8502 0.4538 0.054 Uiso calc R 1 . . H
    C5 0.10760(15) 0.7712(4) 0.37165(15) 0.0359(7) Uani d . 1 . . C
    C6 0.03541(15) 1.0238(4) 0.33689(14) 0.0339(7) Uani d . 1 . . C
    C7 0.06964(17) 1.1575(4) 0.37807(16) 0.0431(8) Uani d . 1 . . C
    H7 0.1138 1.1408 0.4032 0.052 Uiso calc R 1 . . H
    C8 0.03727(19) 1.3151(5) 0.38110(19) 0.0507(9) Uani d . 1 . . C
    H8 0.0590 1.4049 0.4093 0.061 Uiso calc R 1 . . H
    C9 -0.02822(19) 1.3394(5) 0.34179(19) 0.0529(9) Uani d . 1 . . C
    H9 -0.0503 1.4471 0.3418 0.063 Uiso calc R 1 . . H
    C10 -0.05926(18) 1.2014(4) 0.30325(18) 0.0463(9) Uani d . 1 . . C
    H10 -0.1031 1.2168 0.2770 0.056 Uiso calc R 1 . . H
    C11 0.12250(18) 0.8387(5) 0.13665(16) 0.0443(8) Uani d . 1 . . C
    C12 0.1063(2) 0.7924(7) 0.0655(2) 0.0651(12) Uani d . 1 . . C
    N21 0.2152(3) 1.0812(8) 0.3520(4) 0.151(3) Uani d . 1 . . N
    C21 0.2817(2) 0.8861(7) 0.3010(2) 0.0771(14) Uani d . 1 . . C
    H21A 0.2522 0.8386 0.2617 0.116 Uiso calc R 1 . . H
    H21B 0.3018 0.7894 0.3293 0.116 Uiso calc R 1 . . H
    H21C 0.3158 0.9560 0.2924 0.116 Uiso calc R 1 . . H
    C22 0.2448(2) 0.9968(7) 0.3302(3) 0.0775(14) Uani d . 1 . . C
_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 O1 . 1.912(2) y
    Cu1 N2 . 1.940(2) y
    Cu1 O2 . 1.945(2) y
    Cu1 N3 2 1.984(3) y
    Cu1 N2 2 2.904(3) y
    Cu1 O3 . 3.103(3) y
    F1 C12 . 1.287(5) ?
    F2 C12 . 1.292(5) ?
    F3 C12 . 1.305(6) ?
    O1 N1 . 1.356(3) y
    O2 C11 . 1.265(4) ?
    O3 C11 . 1.200(4) ?
    N1 C1 . 1.345(4) y
    N1 C5 . 1.367(4) y
    N2 C5 . 1.347(4) y
    N2 C6 . 1.404(4) y
    N3 C10 . 1.343(4) ?
    N3 C6 . 1.347(4) ?
    N3 Cu1 2 1.984(3) ?
    C1 C2 . 1.361(5) ?
    C1 H1 . 0.93 ?
    C2 C3 . 1.383(6) ?
    C2 H2 . 0.93 ?
    C3 C4 . 1.367(5) ?
    C3 H3 . 0.93 ?
    C4 C5 . 1.406(4) ?
    C4 H4 . 0.93 ?
    C6 C7 . 1.387(4) ?
    C7 C8 . 1.375(5) ?
    C7 H7 . 0.93 ?
    C8 C9 . 1.390(5) ?
    C8 H8 . 0.93 ?
    C9 C10 . 1.363(5) ?
    C9 H9 . 0.93 ?
    C10 H10 . 0.93 ?
    C11 C12 . 1.539(5) ?
    N21 C22 . 1.105(6) ?
    C21 C22 . 1.428(6) ?
    C21 H21A . 0.96 ?
    C21 H21B . 0.96 ?
    C21 H21C . 0.96 ?
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
    O1 Cu1 N2 . . 83.09(10) y
    O1 Cu1 O2 . . 90.97(10) y
    N2 Cu1 O2 . . 169.65(11) ?
    O1 Cu1 N3 . 2 171.23(11) ?
    N2 Cu1 N3 . 2 97.73(10) y
    O2 Cu1 N3 . 2 89.44(11) y
    N1 O1 Cu1 . . 111.06(17) ?
    C11 O2 Cu1 . . 119.6(2) ?
    C1 N1 O1 . . 118.4(3) ?
    C1 N1 C5 . . 123.4(3) ?
    O1 N1 C5 . . 118.2(2) y
    C5 N2 C6 . . 120.9(3) y
    C5 N2 Cu1 . . 112.6(2) y
    C6 N2 Cu1 . . 120.59(19) y
    C10 N3 C6 . . 119.1(3) ?
    C10 N3 Cu1 . 2 122.9(2) ?
    C6 N3 Cu1 . 2 117.6(2) ?
    N1 C1 C2 . . 120.0(3) ?
    N1 C1 H1 . . 120.0 ?
    C2 C1 H1 . . 120.0 ?
    C1 C2 C3 . . 119.3(3) ?
    C1 C2 H2 . . 120.4 ?
    C3 C2 H2 . . 120.4 ?
    C4 C3 C2 . . 120.2(4) ?
    C4 C3 H3 . . 119.9 ?
    C2 C3 H3 . . 119.9 ?
    C3 C4 C5 . . 120.7(3) ?
    C3 C4 H4 . . 119.7 ?
    C5 C4 H4 . . 119.7 ?
    N2 C5 N1 . . 113.9(3) ?
    N2 C5 C4 . . 129.6(3) ?
    N1 C5 C4 . . 116.3(3) ?
    N3 C6 C7 . . 121.1(3) ?
    N3 C6 N2 . . 113.9(3) ?
    C7 C6 N2 . . 124.9(3) ?
    C8 C7 C6 . . 119.0(3) ?
    C8 C7 H7 . . 120.5 ?
    C6 C7 H7 . . 120.5 ?
    C7 C8 C9 . . 119.6(3) ?
    C7 C8 H8 . . 120.2 ?
    C9 C8 H8 . . 120.2 ?
    C10 C9 C8 . . 118.3(3) ?
    C10 C9 H9 . . 120.9 ?
    C8 C9 H9 . . 120.9 ?
    N3 C10 C9 . . 122.8(3) ?
    N3 C10 H10 . . 118.6 ?
    C9 C10 H10 . . 118.6 ?
    O3 C11 O2 . . 129.5(3) ?
    O3 C11 C12 . . 118.8(4) ?
    O2 C11 C12 . . 111.6(3) ?
    F1 C12 F2 . . 107.1(4) ?
    F1 C12 F3 . . 106.5(5) ?
    F2 C12 F3 . . 105.2(4) ?
    F1 C12 C11 . . 111.3(4) ?
    F2 C12 C11 . . 113.4(4) ?
    F3 C12 C11 . . 112.9(3) ?
    C22 C21 H21A . . 109.5 ?
    C22 C21 H21B . . 109.5 ?
    H21A C21 H21B . . 109.5 ?
    C22 C21 H21C . . 109.5 ?
    H21A C21 H21C . . 109.5 ?
    H21B C21 H21C . . 109.5 ?
    N21 C22 C21 . . 178.6(7) ?
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
    N2 Cu1 O1 N1 . . . . -8.1(2) ?
    O2 Cu1 O1 N1 . . . . -179.6(2) ?
    O1 Cu1 O2 C11 . . . . -104.9(3) ?
    N2 Cu1 O2 C11 . . . . -159.7(5) ?
    N3 Cu1 O2 C11 2 . . . 66.3(3) ?
    Cu1 O1 N1 C1 . . . . -173.8(2) ?
    Cu1 O1 N1 C5 . . . . 5.3(3) ?
    O1 Cu1 N2 C5 . . . . 9.9(2) ?
    O2 Cu1 N2 C5 . . . . 65.3(7) ?
    N3 Cu1 N2 C5 2 . . . -161.3(2) ?
    O1 Cu1 N2 C6 . . . . 163.1(2) ?
    O2 Cu1 N2 C6 . . . . -141.6(5) ?
    N3 Cu1 N2 C6 2 . . . -8.1(2) ?
    O1 N1 C1 C2 . . . . 179.4(3) ?
    C5 N1 C1 C2 . . . . 0.3(5) ?
    N1 C1 C2 C3 . . . . 0.5(6) ?
    C1 C2 C3 C4 . . . . -0.4(6) ?
    C2 C3 C4 C5 . . . . -0.6(6) ?
    C6 N2 C5 N1 . . . . -162.6(3) ?
    Cu1 N2 C5 N1 . . . . -9.6(3) ?
    C6 N2 C5 C4 . . . . 21.1(5) ?
    Cu1 N2 C5 C4 . . . . 174.2(3) ?
    C1 N1 C5 N2 . . . . -178.0(3) ?
    O1 N1 C5 N2 . . . . 2.9(4) ?
    C1 N1 C5 C4 . . . . -1.3(5) ?
    O1 N1 C5 C4 . . . . 179.6(3) ?
    C3 C4 C5 N2 . . . . 177.5(3) ?
    C3 C4 C5 N1 . . . . 1.4(5) ?
    C10 N3 C6 C7 . . . . 4.4(4) ?
    Cu1 N3 C6 C7 2 . . . -168.3(2) ?
    C10 N3 C6 N2 . . . . -171.1(3) ?
    Cu1 N3 C6 N2 2 . . . 16.2(3) ?
    C5 N2 C6 N3 . . . . -141.4(3) ?
    Cu1 N2 C6 N3 . . . . 67.7(3) ?
    C5 N2 C6 C7 . . . . 43.3(4) ?
    Cu1 N2 C6 C7 . . . . -107.6(3) ?
    N3 C6 C7 C8 . . . . -1.9(5) ?
    N2 C6 C7 C8 . . . . 173.0(3) ?
    C6 C7 C8 C9 . . . . -1.8(5) ?
    C7 C8 C9 C10 . . . . 2.9(6) ?
    C6 N3 C10 C9 . . . . -3.3(5) ?
    Cu1 N3 C10 C9 2 . . . 169.0(3) ?
    C8 C9 C10 N3 . . . . -0.4(6) ?
    Cu1 O2 C11 O3 . . . . 15.3(5) ?
    Cu1 O2 C11 C12 . . . . -161.9(2) ?
    O3 C11 C12 F1 . . . . -99.8(5) ?
    O2 C11 C12 F1 . . . . 77.7(5) ?
    O3 C11 C12 F2 . . . . 21.1(6) ?
    O2 C11 C12 F2 . . . . -161.4(4) ?
    O3 C11 C12 F3 . . . . 140.6(4) ?
    O2 C11 C12 F3 . . . . -41.9(5) ?
