##############################################################################
###                                                                        ###
###        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                #
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##############################################################################
                                             
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2004-04-16
_journal_date_accepted     2004-04-20
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2004
_journal_volume     60
_journal_issue      5
_journal_page_first     m654
_journal_page_last     m656
_journal_paper_category     EM
_publ_contact_author_name     'Prof. Zhu, Hai-Liang'
_publ_contact_author_address
;
      Department of Chemistry
      Wuhan University of Science and Engineering
      Wuhan 430073
      P.R.China
;
_publ_contact_author_email     hailiang_zhu@163.com
_publ_contact_author_fax     '0086-27-87611695'
_publ_contact_author_phone     '0086-27-87181136 Ext. 377'
_publ_section_title
;
[N,N'-Bis(2-hydroxynaphthylmethylene)-1,3-propanediaminato]cobalt(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'You, Zhong-Lu'
;
Department of Chemistry
Fuyang Normal College
Fuyang Anhui 236041
People's Republic of China
and
Department of Chemistry
Lanzhou University
Lanzhou 730000
People's Republic of China
;
    'Zhu, Hai-Liang'
;
Department of Chemistry
Fuyang Normal College
Fuyang Anhui 236041
People's Republic of China
and
Department of Chemistry
Lanzhou University
Lanzhou 730000
People's Republic of China
;
    'Liu, Wei-Sheng'
;
Department of Chemistry
Lanzhou University
Lanzhou 730000
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
[N,N'-bis(2-hydroxynaphthalmethenylimino)-1,3-propanediaminato]cobalt(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C25 H20 Co N2 O2'
_chemical_formula_sum     'C25 H20 Co N2 O2'
_chemical_formula_iupac     '[Co (C25 H20 N2 O2)]'
_chemical_formula_weight     439.36
_chemical_melting_point     ?
_symmetry_cell_setting     Orthorhombic
_symmetry_space_group_name_H-M     'C m c 21'
_symmetry_space_group_name_Hall     'C 2c -2'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    'x, -y, z+1/2'
    '-x, y, z'
    'x+1/2, y+1/2, z'
    '-x+1/2, -y+1/2, z+1/2'
    'x+1/2, -y+1/2, z+1/2'
    '-x+1/2, y+1/2, z'
_cell_length_a     30.554(6)
_cell_length_b     8.4240(17)
_cell_length_c     7.7270(15)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1988.8(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2312
_cell_measurement_theta_min     2.54
_cell_measurement_theta_max     25.23
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.23
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.17
_exptl_crystal_density_diffrn     1.467
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     908
_exptl_absorpt_coefficient_mu     0.888
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.8219
_exptl_absorpt_correction_T_max     0.8637
_exptl_special_details
;
Elemental analyses for C, H and N were performed on a Perkin-Elmer 240C
elemental analyzer.
;
_diffrn_ambient_temperature     293(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     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     3825
_diffrn_reflns_av_R_equivalents     0.0308
_diffrn_reflns_av_sigmaI/netI     0.0365
_diffrn_reflns_theta_min     2.51
_diffrn_reflns_theta_max     26.99
_diffrn_reflns_theta_full     26.99
_diffrn_measured_fraction_theta_max     0.969
_diffrn_measured_fraction_theta_full     0.969
_diffrn_reflns_limit_h_min     -37
_diffrn_reflns_limit_h_max     38
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -9
_diffrn_reflns_limit_l_max     5
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_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     1414
_reflns_number_gt     1192
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0503
_refine_ls_R_factor_gt     0.0421
_refine_ls_wR_factor_gt     0.0925
_refine_ls_wR_factor_ref     0.0958
_refine_ls_goodness_of_fit_ref     1.002
_refine_ls_restrained_S_all     1.001
_refine_ls_number_reflns     1414
_refine_ls_number_parameters     139
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w = 1/[σ²(Fo²)+(0.0534P)²] 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     0.475
_refine_diff_density_min     -0.212
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 250 Friedel pairs'
_refine_ls_abs_structure_Flack     0.39(3)
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     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Siemens, 1996)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997a)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material     '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
    Co1 0.5000 0.07302(7) 0.81803(8) 0.0534(2) Uani d S 1 . . Co
    O1 0.46025(10) 0.2315(3) 0.7679(4) 0.0656(9) Uani d . 1 . . O
    N1 0.45539(12) -0.0699(4) 0.8636(5) 0.0632(11) Uani d . 1 . . N
    C1 0.40028(13) 0.1315(5) 0.9304(6) 0.0591(11) Uani d . 1 . . C
    C2 0.42077(13) 0.2485(4) 0.8311(8) 0.0607(10) Uani d . 1 . . C
    C3 0.39855(14) 0.3909(5) 0.7925(8) 0.0673(13) Uani d . 1 . . C
    H3 0.4114 0.4657 0.7202 0.081 Uiso calc R 1 . . H
    C4 0.35834(15) 0.4187(5) 0.8610(7) 0.0757(18) Uani d . 1 . . C
    H4 0.3442 0.5133 0.8345 0.091 Uiso calc R 1 . . H
    C5 0.29641(17) 0.3419(7) 1.0440(8) 0.0877(15) Uani d . 1 . . C
    H5 0.2826 0.4373 1.0179 0.105 Uiso calc R 1 . . H
    C6 0.27618(17) 0.2362(7) 1.1536(8) 0.0916(17) Uani d . 1 . . C
    H6 0.2492 0.2601 1.2032 0.110 Uiso calc R 1 . . H
    C7 0.29673(16) 0.0946(7) 1.1880(8) 0.0877(16) Uani d . 1 . . C
    H7 0.2832 0.0217 1.2608 0.105 Uiso calc R 1 . . H
    C8 0.33685(15) 0.0581(6) 1.1173(7) 0.0764(14) Uani d . 1 . . C
    H8 0.3500 -0.0383 1.1443 0.092 Uiso calc R 1 . . H
    C9 0.35812(13) 0.1633(6) 1.0058(6) 0.0626(11) Uani d . 1 . . C
    C10 0.33738(15) 0.3091(6) 0.9707(6) 0.0682(12) Uani d . 1 . . C
    C11 0.41738(15) -0.0256(6) 0.9226(6) 0.0684(12) Uani d . 1 . . C
    H11 0.3993 -0.1058 0.9646 0.082 Uiso calc R 1 . . H
    C12 0.45976(16) -0.2420(5) 0.8362(11) 0.0924(17) Uani d . 1 . . C
    H12A 0.4582 -0.2946 0.9477 0.111 Uiso calc R 1 . . H
    H12B 0.4351 -0.2782 0.7679 0.111 Uiso calc R 1 . . H
    C13 0.5000 -0.2909(9) 0.7500(12) 0.090(2) Uani d S 1 . . C
    H13A 0.5000 -0.4057 0.7403 0.108 Uiso calc SR 1 . . H
    H13B 0.5000 -0.2478 0.6336 0.108 Uiso calc SR 1 . . H
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 0.0641(4) 0.0465(4) 0.0495(4) 0.000 0.000 0.0011(5)
    O1 0.0675(18) 0.0611(16) 0.068(2) -0.0004(13) 0.0002(14) 0.0120(14)
    N1 0.073(2) 0.053(2) 0.064(3) 0.0021(16) -0.0028(17) -0.0003(17)
    C1 0.059(2) 0.061(3) 0.057(3) -0.003(2) -0.015(2) 0.006(2)
    C2 0.069(3) 0.057(2) 0.057(3) -0.0032(18) -0.023(3) -0.005(3)
    C3 0.075(3) 0.057(2) 0.070(4) -0.0017(19) -0.008(3) 0.001(3)
    C4 0.072(3) 0.067(3) 0.088(5) 0.008(2) -0.021(3) 0.002(3)
    C5 0.073(3) 0.095(4) 0.096(4) 0.010(3) -0.016(3) -0.004(4)
    C6 0.067(3) 0.115(5) 0.092(4) 0.003(3) -0.002(3) 0.001(4)
    C7 0.067(3) 0.114(5) 0.082(4) -0.015(3) -0.008(3) 0.014(3)
    C8 0.068(3) 0.088(4) 0.073(3) -0.005(2) -0.012(3) 0.011(3)
    C9 0.060(2) 0.074(3) 0.053(2) -0.004(2) -0.020(2) 0.001(2)
    C10 0.064(3) 0.077(3) 0.063(3) 0.002(2) -0.012(2) -0.007(2)
    C11 0.071(3) 0.068(3) 0.065(3) -0.011(2) -0.013(3) 0.009(2)
    C12 0.112(4) 0.049(2) 0.117(5) -0.002(2) 0.016(5) 0.003(4)
    C13 0.110(6) 0.073(5) 0.086(5) 0.000 0.000 -0.004(4)
_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 O1 4_655 1.846(3) yes
    Co1 O1 . 1.846(3) yes
    Co1 N1 4_655 1.852(3) yes
    Co1 N1 . 1.852(3) yes
    O1 C2 . 1.309(5) ?
    N1 C11 . 1.302(5) ?
    N1 C12 . 1.471(5) ?
    C1 C2 . 1.397(6) ?
    C1 C11 . 1.424(7) ?
    C1 C9 . 1.439(6) ?
    C2 C3 . 1.410(6) ?
    C3 C4 . 1.358(6) ?
    C3 H3 . 0.93 ?
    C4 C10 . 1.408(6) ?
    C4 H4 . 0.93 ?
    C5 C6 . 1.375(7) ?
    C5 C10 . 1.401(7) ?
    C5 H5 . 0.93 ?
    C6 C7 . 1.374(7) ?
    C6 H6 . 0.93 ?
    C7 C8 . 1.377(7) ?
    C7 H7 . 0.93 ?
    C8 C9 . 1.397(6) ?
    C8 H8 . 0.93 ?
    C9 C10 . 1.408(6) ?
    C11 H11 . 0.93 ?
    C12 C13 . 1.458(7) ?
    C12 H12A . 0.97 ?
    C12 H12B . 0.97 ?
    C13 C12 4_655 1.458(7) ?
    C13 H13A . 0.97 ?
    C13 H13B . 0.97 ?
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 Co1 O1 4_655 . 82.30(18) yes
    O1 Co1 N1 4_655 4_655 91.48(14) yes
    O1 Co1 N1 . 4_655 173.78(14) yes
    O1 Co1 N1 4_655 . 173.78(14) yes
    O1 Co1 N1 . . 91.48(14) yes
    N1 Co1 N1 4_655 . 94.7(2) yes
    C2 O1 Co1 . . 127.4(3) ?
    C11 N1 C12 . . 114.4(4) ?
    C11 N1 Co1 . . 122.5(3) ?
    C12 N1 Co1 . . 123.1(3) ?
    C2 C1 C11 . . 117.9(4) ?
    C2 C1 C9 . . 119.5(4) ?
    C11 C1 C9 . . 121.2(4) ?
    O1 C2 C1 . . 122.7(4) ?
    O1 C2 C3 . . 117.3(4) ?
    C1 C2 C3 . . 120.0(4) ?
    C4 C3 C2 . . 120.0(5) ?
    C4 C3 H3 . . 120.0 ?
    C2 C3 H3 . . 120.0 ?
    C3 C4 C10 . . 122.2(4) ?
    C3 C4 H4 . . 118.9 ?
    C10 C4 H4 . . 118.9 ?
    C6 C5 C10 . . 121.5(5) ?
    C6 C5 H5 . . 119.2 ?
    C10 C5 H5 . . 119.2 ?
    C7 C6 C5 . . 118.4(5) ?
    C7 C6 H6 . . 120.8 ?
    C5 C6 H6 . . 120.8 ?
    C6 C7 C8 . . 121.6(5) ?
    C6 C7 H7 . . 119.2 ?
    C8 C7 H7 . . 119.2 ?
    C7 C8 C9 . . 121.1(5) ?
    C7 C8 H8 . . 119.4 ?
    C9 C8 H8 . . 119.4 ?
    C8 C9 C10 . . 117.6(4) ?
    C8 C9 C1 . . 123.3(4) ?
    C10 C9 C1 . . 119.2(4) ?
    C5 C10 C4 . . 121.4(5) ?
    C5 C10 C9 . . 119.8(5) ?
    C4 C10 C9 . . 118.9(4) ?
    N1 C11 C1 . . 127.4(4) ?
    N1 C11 H11 . . 116.3 ?
    C1 C11 H11 . . 116.3 ?
    C13 C12 N1 . . 114.9(5) ?
    C13 C12 H12A . . 108.5 ?
    N1 C12 H12A . . 108.5 ?
    C13 C12 H12B . . 108.5 ?
    N1 C12 H12B . . 108.5 ?
    H12A C12 H12B . . 107.5 ?
    C12 C13 C12 4_655 . 115.0(8) ?
    C12 C13 H13A 4_655 . 108.5 ?
    C12 C13 H13A . . 108.5 ?
    C12 C13 H13B 4_655 . 108.5 ?
    C12 C13 H13B . . 108.5 ?
    H13A C13 H13B . . 107.5 ?
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
    O1 Co1 O1 C2 4_655 . . . -150.7(3) ?
    N1 Co1 O1 C2 . . . . 29.2(4) ?
    O1 Co1 N1 C11 . . . . -29.5(4) ?
    N1 Co1 N1 C11 4_655 . . . 150.4(3) ?
    O1 Co1 N1 C12 . . . . 150.4(5) ?
    N1 Co1 N1 C12 4_655 . . . -29.7(5) ?
    Co1 O1 C2 C1 . . . . -9.8(7) ?
    Co1 O1 C2 C3 . . . . 171.3(3) ?
    C11 C1 C2 O1 . . . . -17.7(7) ?
    C9 C1 C2 O1 . . . . 175.5(4) ?
    C11 C1 C2 C3 . . . . 161.2(4) ?
    C9 C1 C2 C3 . . . . -5.6(7) ?
    O1 C2 C3 C4 . . . . -176.9(4) ?
    C1 C2 C3 C4 . . . . 4.2(7) ?
    C2 C3 C4 C10 . . . . -0.2(7) ?
    C10 C5 C6 C7 . . . . -1.2(8) ?
    C5 C6 C7 C8 . . . . 0.8(9) ?
    C6 C7 C8 C9 . . . . -0.7(8) ?
    C7 C8 C9 C10 . . . . 1.1(7) ?
    C7 C8 C9 C1 . . . . 179.2(5) ?
    C2 C1 C9 C8 . . . . -175.0(5) ?
    C11 C1 C9 C8 . . . . 18.7(6) ?
    C2 C1 C9 C10 . . . . 3.2(6) ?
    C11 C1 C9 C10 . . . . -163.2(4) ?
    C6 C5 C10 C4 . . . . -178.9(5) ?
    C6 C5 C10 C9 . . . . 1.6(7) ?
    C3 C4 C10 C5 . . . . 178.2(5) ?
    C3 C4 C10 C9 . . . . -2.3(7) ?
    C8 C9 C10 C5 . . . . -1.5(7) ?
    C1 C9 C10 C5 . . . . -179.7(4) ?
    C8 C9 C10 C4 . . . . 179.0(4) ?
    C1 C9 C10 C4 . . . . 0.7(6) ?
    C12 N1 C11 C1 . . . . -166.8(5) ?
    Co1 N1 C11 C1 . . . . 13.1(6) ?
    C2 C1 C11 N1 . . . . 15.9(7) ?
    C9 C1 C11 N1 . . . . -177.5(4) ?
    C11 N1 C12 C13 . . . . 172.6(6) ?
    Co1 N1 C12 C13 . . . . -7.3(8) ?
    N1 C12 C13 C12 . . . 4_655 57.1(10) ?
