##############################################################################
###                                                                        ###
###        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     2007-01-01
_journal_date_accepted     2007-02-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      3
_journal_page_first     m704
_journal_page_last     m705
_journal_paper_category     EM
_journal_coeditor_code     CF2085
_publ_contact_author_name     'Xiao-Fan Zhao'
_publ_contact_author_address
;
College of Chemistry & Chemical Engineering
Shaoxing University
Shaoxing 312000
People's Republic of China
;
_publ_contact_author_email     xiaofan_zhao@126.com
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Bis[2-methoxy-6-(cyclopentyliminomethyl)phenolato]nickel(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Xiao-Fan Zhao'
;
College of Chemistry & Chemical Engineering
Shaoxing University
Shaoxing 312000
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis[2-methoxy-6-(cyclopentyliminomethyl)phenolato]nickel(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H32 N2 Ni O4'
_chemical_formula_sum     'C26 H32 N2 Ni O4'
_chemical_formula_iupac     '[Ni (C13 H16 N1 O2)2]'
_chemical_formula_weight     495.25
_chemical_melting_point     ?
_symmetry_cell_setting     Orthorhombic
_symmetry_space_group_name_H-M     'P b c a'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     12.0620(10)
_cell_length_b     10.8110(10)
_cell_length_c     17.887(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2332.5(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4451
_cell_measurement_theta_min     2.3
_cell_measurement_theta_max     27.8
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.23
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.410
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1048
_exptl_absorpt_coefficient_mu     0.867
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.825
_exptl_absorpt_correction_T_max     0.860
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(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     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     13173
_diffrn_reflns_av_R_equivalents     0.0242
_diffrn_reflns_av_sigmaI/netI     0.0193
_diffrn_reflns_theta_min     2.28
_diffrn_reflns_theta_max     27.50
_diffrn_reflns_theta_full     27.50
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     23
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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     2675
_reflns_number_gt     2037
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0407
_refine_ls_R_factor_gt     0.0281
_refine_ls_wR_factor_gt     0.0679
_refine_ls_wR_factor_ref     0.0754
_refine_ls_goodness_of_fit_ref     1.053
_refine_ls_restrained_S_all     1.053
_refine_ls_number_reflns     2675
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0329P)²+0.6139P] 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     0.169
_refine_diff_density_min     -0.217
_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'
    'Ni' 'Ni' 0.3393 1.1124
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2002)'
_computing_cell_refinement     'SAINT (Bruker, 2002)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997a)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material     SHELXL97
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
    Ni Ni1 0.5000 1.0000 0.5000 0.03071(9) Uani d S 1 . .
    O O1 0.51912(10) 1.06076(13) 0.40254(7) 0.0516(3) Uani d . 1 . .
    O O2 0.52117(11) 1.21280(13) 0.28885(7) 0.0577(4) Uani d . 1 . .
    N N1 0.62810(11) 0.88123(11) 0.48663(7) 0.0346(3) Uani d . 1 . .
    C C1 0.69875(13) 0.98096(14) 0.37351(9) 0.0379(4) Uani d . 1 . .
    C C2 0.60761(13) 1.05903(14) 0.36073(8) 0.0371(3) Uani d . 1 . .
    C C3 0.61227(14) 1.13842(15) 0.29728(9) 0.0419(4) Uani d . 1 . .
    C C4 0.70261(16) 1.13772(17) 0.25062(10) 0.0517(4) Uani d . 1 . .
    H H4 0.7038 1.1897 0.2092 0.062 Uiso calc R 1 . .
    C C5 0.79286(16) 1.05977(19) 0.26462(11) 0.0558(5) Uani d . 1 . .
    H H5 0.8539 1.0606 0.2329 0.067 Uiso calc R 1 . .
    C C6 0.79092(15) 0.98296(17) 0.32468(10) 0.0494(4) Uani d . 1 . .
    H H6 0.8509 0.9311 0.3338 0.059 Uiso calc R 1 . .
    C C7 0.50876(18) 1.2772(2) 0.21991(13) 0.0724(7) Uani d . 1 . .
    H H7A 0.5685 1.3351 0.2141 0.109 Uiso calc R 1 . .
    H H7B 0.4394 1.3209 0.2198 0.109 Uiso calc R 1 . .
    H H7C 0.5100 1.2192 0.1793 0.109 Uiso calc R 1 . .
    C C8 0.69986(13) 0.89331(14) 0.43407(9) 0.0385(4) Uani d . 1 . .
    H H8 0.7596 0.8390 0.4353 0.046 Uiso calc R 1 . .
    C C9 0.64305(12) 0.78001(13) 0.54143(8) 0.0356(3) Uani d . 1 . .
    H H9 0.6301 0.8151 0.5912 0.043 Uiso calc R 1 . .
    C C10 0.55838(16) 0.67680(17) 0.53016(12) 0.0575(5) Uani d . 1 . .
    H H10A 0.5488 0.6589 0.4774 0.069 Uiso calc R 1 . .
    H H10B 0.4872 0.6998 0.5512 0.069 Uiso calc R 1 . .
    C C11 0.60655(17) 0.56522(17) 0.57113(13) 0.0650(6) Uani d . 1 . .
    H H11A 0.5610 0.5441 0.6140 0.078 Uiso calc R 1 . .
    H H11B 0.6102 0.4942 0.5381 0.078 Uiso calc R 1 . .
    C C12 0.72244(15) 0.60290(15) 0.59623(10) 0.0486(4) Uani d . 1 . .
    H H12A 0.7222 0.6292 0.6481 0.058 Uiso calc R 1 . .
    H H12B 0.7742 0.5349 0.5905 0.058 Uiso calc R 1 . .
    C C13 0.75259(14) 0.70978(16) 0.54470(10) 0.0441(4) Uani d . 1 . .
    H H13A 0.7749 0.6806 0.4957 0.053 Uiso calc R 1 . .
    H H13B 0.8113 0.7603 0.5657 0.053 Uiso calc R 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
    Ni1 0.03133(15) 0.03053(15) 0.03026(15) 0.00370(11) 0.00270(10) 0.00398(10)
    O1 0.0482(7) 0.0625(8) 0.0441(7) 0.0187(6) 0.0117(5) 0.0185(6)
    O2 0.0607(8) 0.0614(9) 0.0510(7) 0.0078(6) -0.0018(6) 0.0220(7)
    N1 0.0362(7) 0.0315(6) 0.0362(7) 0.0012(5) -0.0011(5) 0.0001(5)
    C1 0.0386(8) 0.0376(9) 0.0376(8) -0.0024(6) 0.0025(7) -0.0020(6)
    C2 0.0411(9) 0.0375(8) 0.0327(7) -0.0032(7) 0.0023(7) -0.0017(6)
    C3 0.0484(9) 0.0394(9) 0.0378(8) -0.0042(7) -0.0027(7) 0.0020(7)
    C4 0.0634(12) 0.0513(10) 0.0403(9) -0.0113(9) 0.0065(8) 0.0088(8)
    C5 0.0529(11) 0.0645(12) 0.0500(11) -0.0082(10) 0.0166(8) 0.0035(9)
    C6 0.0437(10) 0.0547(11) 0.0497(10) 0.0011(8) 0.0091(8) -0.0001(8)
    C7 0.0797(15) 0.0747(15) 0.0627(13) -0.0032(11) -0.0147(11) 0.0327(12)
    C8 0.0367(8) 0.0380(8) 0.0408(8) 0.0041(6) 0.0001(7) -0.0021(7)
    C9 0.0376(8) 0.0314(8) 0.0378(8) 0.0030(6) -0.0018(7) 0.0016(6)
    C10 0.0527(11) 0.0451(10) 0.0747(13) -0.0097(8) -0.0191(10) 0.0105(9)
    C11 0.0659(13) 0.0391(10) 0.0899(15) -0.0063(9) -0.0109(12) 0.0103(10)
    C12 0.0576(11) 0.0372(9) 0.0509(10) 0.0110(8) -0.0027(8) 0.0020(8)
    C13 0.0430(9) 0.0417(9) 0.0474(9) 0.0057(7) -0.0016(8) 0.0020(7)
_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
    Ni1 O1 . 1.8772(12) y
    Ni1 O1 5_676 1.8772(12) ?
    Ni1 N1 . 2.0232(13) y
    Ni1 N1 5_676 2.0232(13) ?
    O1 C2 . 1.3035(18) ?
    O2 C3 . 1.370(2) ?
    O2 C7 . 1.424(2) ?
    N1 C8 . 1.2846(19) ?
    N1 C9 . 1.4801(19) ?
    C1 C2 . 1.405(2) ?
    C1 C6 . 1.414(2) ?
    C1 C8 . 1.439(2) ?
    C2 C3 . 1.424(2) ?
    C3 C4 . 1.373(2) ?
    C4 C5 . 1.399(3) ?
    C4 H4 . 0.930 ?
    C5 C6 . 1.358(3) ?
    C5 H5 . 0.930 ?
    C6 H6 . 0.930 ?
    C7 H7A . 0.960 ?
    C7 H7B . 0.960 ?
    C7 H7C . 0.960 ?
    C8 H8 . 0.930 ?
    C9 C13 . 1.525(2) ?
    C9 C10 . 1.526(2) ?
    C9 H9 . 0.980 ?
    C10 C11 . 1.526(3) ?
    C10 H10A . 0.970 ?
    C10 H10B . 0.970 ?
    C11 C12 . 1.524(3) ?
    C11 H11A . 0.970 ?
    C11 H11B . 0.970 ?
    C12 C13 . 1.522(2) ?
    C12 H12A . 0.970 ?
    C12 H12B . 0.970 ?
    C13 H13A . 0.970 ?
    C13 H13B . 0.970 ?
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 Ni1 O1 . 5_676 180 y
    O1 Ni1 N1 . . 91.06(5) y
    O1 Ni1 N1 5_676 . 88.94(5) y
    O1 Ni1 N1 . 5_676 88.94(5) ?
    O1 Ni1 N1 5_676 5_676 91.06(5) ?
    N1 Ni1 N1 . 5_676 180 y
    C2 O1 Ni1 . . 128.93(10) ?
    C3 O2 C7 . . 117.82(15) ?
    C8 N1 C9 . . 118.54(13) ?
    C8 N1 Ni1 . . 122.45(11) ?
    C9 N1 Ni1 . . 118.95(9) ?
    C2 C1 C6 . . 120.37(15) ?
    C2 C1 C8 . . 121.69(14) ?
    C6 C1 C8 . . 117.89(15) ?
    O1 C2 C1 . . 123.79(14) ?
    O1 C2 C3 . . 118.74(14) ?
    C1 C2 C3 . . 117.46(14) ?
    O2 C3 C4 . . 124.96(15) ?
    O2 C3 C2 . . 114.20(14) ?
    C4 C3 C2 . . 120.84(16) ?
    C3 C4 C5 . . 120.81(16) ?
    C3 C4 H4 . . 119.6 ?
    C5 C4 H4 . . 119.6 ?
    C6 C5 C4 . . 119.76(17) ?
    C6 C5 H5 . . 120.1 ?
    C4 C5 H5 . . 120.1 ?
    C5 C6 C1 . . 120.77(17) ?
    C5 C6 H6 . . 119.6 ?
    C1 C6 H6 . . 119.6 ?
    O2 C7 H7A . . 109.5 ?
    O2 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    O2 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    N1 C8 C1 . . 127.70(15) ?
    N1 C8 H8 . . 116.1 ?
    C1 C8 H8 . . 116.1 ?
    N1 C9 C13 . . 119.94(13) ?
    N1 C9 C10 . . 111.82(13) ?
    C13 C9 C10 . . 102.76(13) ?
    N1 C9 H9 . . 107.2 ?
    C13 C9 H9 . . 107.2 ?
    C10 C9 H9 . . 107.2 ?
    C9 C10 C11 . . 105.06(14) ?
    C9 C10 H10A . . 110.7 ?
    C11 C10 H10A . . 110.7 ?
    C9 C10 H10B . . 110.7 ?
    C11 C10 H10B . . 110.7 ?
    H10A C10 H10B . . 108.8 ?
    C12 C11 C10 . . 106.23(15) ?
    C12 C11 H11A . . 110.5 ?
    C10 C11 H11A . . 110.5 ?
    C12 C11 H11B . . 110.5 ?
    C10 C11 H11B . . 110.5 ?
    H11A C11 H11B . . 108.7 ?
    C13 C12 C11 . . 104.10(14) ?
    C13 C12 H12A . . 110.9 ?
    C11 C12 H12A . . 110.9 ?
    C13 C12 H12B . . 110.9 ?
    C11 C12 H12B . . 110.9 ?
    H12A C12 H12B . . 109.0 ?
    C12 C13 C9 . . 101.20(13) ?
    C12 C13 H13A . . 111.5 ?
    C9 C13 H13A . . 111.5 ?
    C12 C13 H13B . . 111.5 ?
    C9 C13 H13B . . 111.5 ?
    H13A C13 H13B . . 109.3 ?
