##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2006-05-18
_journal_date_accepted     2006-06-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      7
_journal_page_first     m1512
_journal_page_last     m1513
_journal_paper_category     EM
_journal_coeditor_code     RZ2043
_publ_contact_author_name     'Prof. Fang-Fang Jian'
_publ_contact_author_address
;
      New Materials and Function Coordination
      Chemistry Laboratory
      Qingdao University of Science & Technology
      266042, Qingdao
      People's Republic of China
;
_publ_contact_author_email     'ffj2003@163169.net'
_publ_contact_author_fax     '86 0532 84023606'
_publ_contact_author_phone     '86 0532 84023606'
_publ_section_title
;
trans-Bis[ethanone 1-(2-hydroxyphenyl)oximato]cobalt(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Hai-Lian Xiao' ?
;     New Materials and Function Coordination Chemistry Laboratory
      Qingdao University of Science and Technology
      266042, Qingdao
      People's Republic of China
;
    'Fang-Fang Jian' ?
;     College of Chemistry and Molecular Engineering
      Qingdao University of Science and Technology
      266042, Qingdao
      People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
trans-Bis[ethanone 1-(2-hydroxyphenyl)oximato]cobalt(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H16 Co N2 O4'
_chemical_formula_sum     'C16 H16 Co N2 O4'
_chemical_formula_iupac     '[Co (C8 H8 N O2)2]'
_chemical_formula_weight     359.24
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     7.8420(16)
_cell_length_b     9.913(2)
_cell_length_c     19.344(4)
_cell_angle_alpha     90.00
_cell_angle_beta     94.43(3)
_cell_angle_gamma     90.00
_cell_volume     1499.3(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     4
_cell_measurement_theta_max     14
_cell_measurement_temperature     295(2)
_exptl_crystal_description     block
_exptl_crystal_colour     blue
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.592
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     740
_exptl_absorpt_coefficient_mu     1.167
_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     295(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     'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     3496
_diffrn_reflns_av_R_equivalents     0.0683
_diffrn_reflns_av_sigmaI/netI     0.0252
_diffrn_reflns_theta_min     2.11
_diffrn_reflns_theta_max     26.96
_diffrn_reflns_theta_full     26.96
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     24
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_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     3257
_reflns_number_gt     2614
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0607
_refine_ls_R_factor_gt     0.0421
_refine_ls_wR_factor_gt     0.1094
_refine_ls_wR_factor_ref     0.1303
_refine_ls_goodness_of_fit_ref     1.085
_refine_ls_restrained_S_all     1.085
_refine_ls_number_reflns     3257
_refine_ls_number_parameters     219
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0702P)²+1.1322P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.938
_refine_diff_density_min     -0.789
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.0049(10)
_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'
    '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'
    'Co' 'Co' 0.3494 0.9721
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_cell_refinement     'CAD-4 Software'
_computing_data_reduction     'NRCVAX (Gabe et al.,  1989)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 1990)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
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
    Co Co1 0.53882(4) 0.60254(4) 0.084996(19) 0.03543(16) Uani d . 1 . .
    O O1 0.7078(3) 0.5747(2) 0.15351(13) 0.0529(6) Uani d . 1 . .
    O O2 0.2285(3) 0.4675(3) 0.09144(14) 0.0572(6) Uani d D 1 . .
    O O3 0.3691(3) 0.6332(3) 0.01735(13) 0.0546(6) Uani d . 1 . .
    O O4 0.8512(3) 0.7326(3) 0.07762(15) 0.0682(8) Uani d D 1 . .
    N N1 0.3914(3) 0.4796(3) 0.12570(13) 0.0428(6) Uani d . 1 . .
    N N2 0.6849(3) 0.7286(3) 0.04622(14) 0.0447(6) Uani d . 1 . .
    C C1 0.2732(4) 0.3124(4) 0.1989(2) 0.0595(9) Uani d . 1 . .
    H H1A 0.1685 0.3384 0.1734 0.089 Uiso calc R 1 . .
    H H1B 0.2601 0.3196 0.2477 0.089 Uiso calc R 1 . .
    H H1C 0.3002 0.2208 0.1878 0.089 Uiso calc R 1 . .
    C C2 0.4149(4) 0.4032(3) 0.17998(16) 0.0421(6) Uani d . 1 . .
    C C3 0.5785(4) 0.4049(3) 0.22093(16) 0.0430(7) Uani d . 1 . .
    C C4 0.6044(5) 0.3170(4) 0.27821(19) 0.0570(8) Uani d . 1 . .
    H H4B 0.5164 0.2592 0.2885 0.068 Uiso calc R 1 . .
    C C5 0.7561(5) 0.3139(4) 0.3194(2) 0.0636(10) Uani d . 1 . .
    H H5A 0.7692 0.2557 0.3572 0.076 Uiso calc R 1 . .
    C C6 0.8884(5) 0.3984(4) 0.30396(19) 0.0561(8) Uani d . 1 . .
    H H6A 0.9911 0.3973 0.3314 0.067 Uiso calc R 1 . .
    C C7 0.8680(4) 0.4838(3) 0.24800(18) 0.0504(7) Uani d . 1 . .
    H H7A 0.9581 0.5394 0.2377 0.060 Uiso calc R 1 . .
    C C8 0.7150(4) 0.4885(3) 0.20650(16) 0.0439(7) Uani d . 1 . .
    C C9 0.7998(4) 0.9055(4) -0.0221(2) 0.0562(9) Uani d . 1 . .
    H H9A 0.9047 0.8782 0.0028 0.084 Uiso calc R 1 . .
    H H9B 0.7732 0.9965 -0.0096 0.084 Uiso calc R 1 . .
    H H9C 0.8122 0.9009 -0.0710 0.084 Uiso calc R 1 . .
    C C10 0.6585(4) 0.8138(3) -0.00410(16) 0.0419(6) Uani d . 1 . .
    C C11 0.4918(4) 0.8169(3) -0.04317(16) 0.0413(6) Uani d . 1 . .
    C C12 0.4633(4) 0.9121(3) -0.09765(18) 0.0519(8) Uani d . 1 . .
    H H12A 0.5489 0.9738 -0.1057 0.062 Uiso calc R 1 . .
    C C13 0.3127(5) 0.9154(4) -0.1386(2) 0.0602(9) Uani d . 1 . .
    H H13A 0.2971 0.9784 -0.1741 0.072 Uiso calc R 1 . .
    C C14 0.1845(4) 0.8252(4) -0.12697(19) 0.0568(9) Uani d . 1 . .
    H H14A 0.0826 0.8271 -0.1550 0.068 Uiso calc R 1 . .
    C C15 0.2061(4) 0.7324(3) -0.07427(17) 0.0494(7) Uani d . 1 . .
    H H15A 0.1180 0.6727 -0.0666 0.059 Uiso calc R 1 . .
    C C16 0.3588(4) 0.7267(3) -0.03200(16) 0.0431(6) Uani d . 1 . .
    H H2A 0.232(6) 0.528(4) 0.0598(18) 0.087(15) Uiso d D 1 . .
    H H4A 0.849(8) 0.676(5) 0.111(2) 0.13(2) 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
    Co1 0.0367(2) 0.0323(2) 0.0370(2) -0.00558(15) 0.00037(15) -0.00015(15)
    O1 0.0483(12) 0.0531(13) 0.0554(14) -0.0138(10) -0.0084(10) 0.0125(11)
    O2 0.0475(12) 0.0638(16) 0.0589(15) -0.0174(12) -0.0053(10) 0.0095(13)
    O3 0.0473(12) 0.0543(13) 0.0602(15) -0.0136(10) -0.0083(10) 0.0149(11)
    O4 0.0473(13) 0.0808(19) 0.0734(18) -0.0243(13) -0.0143(12) 0.0219(15)
    N1 0.0402(12) 0.0410(13) 0.0469(14) -0.0063(10) 0.0021(10) -0.0044(11)
    N2 0.0417(13) 0.0455(14) 0.0463(14) -0.0092(11) -0.0011(10) -0.0011(11)
    C1 0.0561(19) 0.060(2) 0.063(2) -0.0156(17) 0.0110(16) 0.0061(18)
    C2 0.0462(15) 0.0373(15) 0.0439(16) -0.0023(12) 0.0106(12) -0.0027(13)
    C3 0.0473(16) 0.0392(15) 0.0432(16) 0.0018(12) 0.0086(12) -0.0007(12)
    C4 0.0592(19) 0.056(2) 0.056(2) -0.0024(16) 0.0096(16) 0.0143(16)
    C5 0.069(2) 0.063(2) 0.058(2) 0.0047(19) 0.0021(17) 0.0159(18)
    C6 0.0592(19) 0.056(2) 0.0512(19) 0.0060(16) -0.0060(15) 0.0033(16)
    C7 0.0495(17) 0.0474(17) 0.0534(19) -0.0018(14) -0.0014(14) 0.0007(15)
    C8 0.0498(16) 0.0357(14) 0.0460(17) 0.0000(13) 0.0035(13) -0.0039(12)
    C9 0.0511(18) 0.056(2) 0.063(2) -0.0128(15) 0.0092(15) 0.0081(16)
    C10 0.0461(15) 0.0366(14) 0.0443(16) -0.0033(12) 0.0110(12) -0.0034(12)
    C11 0.0460(15) 0.0368(14) 0.0420(16) 0.0013(12) 0.0099(12) -0.0041(12)
    C12 0.058(2) 0.0460(18) 0.0531(19) -0.0010(14) 0.0113(15) 0.0065(14)
    C13 0.063(2) 0.060(2) 0.058(2) 0.0078(17) 0.0066(17) 0.0187(17)
    C14 0.0520(18) 0.065(2) 0.052(2) 0.0080(17) -0.0038(15) 0.0057(16)
    C15 0.0464(16) 0.0480(17) 0.0534(19) -0.0002(14) 0.0018(13) -0.0012(15)
    C16 0.0468(15) 0.0400(15) 0.0427(16) 0.0015(12) 0.0053(12) -0.0037(12)
_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
    Co1 O3 . 1.819(2) yes
    Co1 O1 . 1.821(2) yes
    Co1 N2 . 1.889(3) yes
    Co1 N1 . 1.892(3) yes
    O1 C8 . 1.333(4) ?
    O2 N1 . 1.398(3) ?
    O2 H2A . 0.86(4) ?
    O3 C16 . 1.328(4) ?
    O4 N2 . 1.396(3) ?
    O4 H4A . 0.86(4) ?
    N1 C2 . 1.296(4) ?
    N2 C10 . 1.293(4) ?
    C1 C2 . 1.498(4) ?
    C1 H1A . 0.9600 ?
    C1 H1B . 0.9600 ?
    C1 H1C . 0.9600 ?
    C2 C3 . 1.455(4) ?
    C3 C8 . 1.399(4) ?
    C3 C4 . 1.412(5) ?
    C4 C5 . 1.380(5) ?
    C4 H4B . 0.9300 ?
    C5 C6 . 1.384(5) ?
    C5 H5A . 0.9300 ?
    C6 C7 . 1.374(5) ?
    C6 H6A . 0.9300 ?
    C7 C8 . 1.392(4) ?
    C7 H7A . 0.9300 ?
    C9 C10 . 1.495(4) ?
    C9 H9A . 0.9600 ?
    C9 H9B . 0.9600 ?
    C9 H9C . 0.9600 ?
    C10 C11 . 1.459(4) ?
    C11 C16 . 1.403(4) ?
    C11 C12 . 1.420(4) ?
    C12 C13 . 1.371(5) ?
    C12 H12A . 0.9300 ?
    C13 C14 . 1.377(5) ?
    C13 H13A . 0.9300 ?
    C14 C15 . 1.373(5) ?
    C14 H14A . 0.9300 ?
    C15 C16 . 1.399(4) ?
    C15 H15A . 0.9300 ?
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
    O3 Co1 O1 . . 178.95(12) yes
    O3 Co1 N2 . . 92.07(11) yes
    O1 Co1 N2 . . 87.69(11) yes
    O3 Co1 N1 . . 88.31(11) yes
    O1 Co1 N1 . . 91.91(11) yes
    N2 Co1 N1 . . 178.49(11) yes
    C8 O1 Co1 . . 129.9(2) ?
    N1 O2 H2A . . 101(3) ?
    C16 O3 Co1 . . 129.4(2) ?
    N2 O4 H4A . . 104(4) ?
    C2 N1 O2 . . 113.7(2) ?
    C2 N1 Co1 . . 131.3(2) ?
    O2 N1 Co1 . . 115.04(19) ?
    C10 N2 O4 . . 113.5(3) ?
    C10 N2 Co1 . . 131.6(2) ?
    O4 N2 Co1 . . 114.9(2) ?
    C2 C1 H1A . . 109.5 ?
    C2 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    C2 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    N1 C2 C3 . . 119.9(3) ?
    N1 C2 C1 . . 119.2(3) ?
    C3 C2 C1 . . 120.9(3) ?
    C8 C3 C4 . . 117.1(3) ?
    C8 C3 C2 . . 123.7(3) ?
    C4 C3 C2 . . 119.2(3) ?
    C5 C4 C3 . . 122.2(3) ?
    C5 C4 H4B . . 118.9 ?
    C3 C4 H4B . . 118.9 ?
    C4 C5 C6 . . 119.2(3) ?
    C4 C5 H5A . . 120.4 ?
    C6 C5 H5A . . 120.4 ?
    C7 C6 C5 . . 120.0(3) ?
    C7 C6 H6A . . 120.0 ?
    C5 C6 H6A . . 120.0 ?
    C6 C7 C8 . . 121.2(3) ?
    C6 C7 H7A . . 119.4 ?
    C8 C7 H7A . . 119.4 ?
    O1 C8 C7 . . 116.6(3) ?
    O1 C8 C3 . . 123.1(3) ?
    C7 C8 C3 . . 120.3(3) ?
    C10 C9 H9A . . 109.5 ?
    C10 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C10 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    N2 C10 C11 . . 119.2(3) ?
    N2 C10 C9 . . 119.6(3) ?
    C11 C10 C9 . . 121.2(3) ?
    C16 C11 C12 . . 117.5(3) ?
    C16 C11 C10 . . 123.6(3) ?
    C12 C11 C10 . . 118.8(3) ?
    C13 C12 C11 . . 121.6(3) ?
    C13 C12 H12A . . 119.2 ?
    C11 C12 H12A . . 119.2 ?
    C12 C13 C14 . . 119.8(3) ?
    C12 C13 H13A . . 120.1 ?
    C14 C13 H13A . . 120.1 ?
    C15 C14 C13 . . 120.4(3) ?
    C15 C14 H14A . . 119.8 ?
    C13 C14 H14A . . 119.8 ?
    C14 C15 C16 . . 120.8(3) ?
    C14 C15 H15A . . 119.6 ?
    C16 C15 H15A . . 119.6 ?
    O3 C16 C15 . . 116.8(3) ?
    O3 C16 C11 . . 123.4(3) ?
    C15 C16 C11 . . 119.8(3) ?
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
    _geom_hbond_publ_flag
    O2 H2A O3 . 0.86(4) 1.75(3) 2.493(3) 144(4) yes
    O4 H4A O1 . 0.86(4) 1.75(4) 2.475(4) 141(6) yes
