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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.                                        #
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# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
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# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
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#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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##############################################################################
                                             
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Bis(1,10-phenanthroline-κ²N,N')bis(thiocyanato-
κN)cobalt(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H16 Co N6 S2'
_chemical_formula_sum     'C26 H16 Co N6 S2'
_chemical_formula_iupac     '[Co (N C S)2 (C10 H8 N2)2]'
_chemical_formula_weight     535.50
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y+1/2, z+1/2'
    '-x, y, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y-1/2, -z-1/2'
    'x, -y, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     13.153(3)
_cell_length_b     10.078(2)
_cell_length_c     17.489(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2318.4(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4557
_cell_measurement_theta_min     2.02
_cell_measurement_theta_max     27.48
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.534
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1092
_exptl_absorpt_coefficient_mu     0.949
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrystalClear; Rigaku, 2000)'
_exptl_absorpt_correction_T_min     0.775
_exptl_absorpt_correction_T_max     0.827
_exptl_special_details     ?
_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     'Rigaku Mercury70 CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_reflns_number     16718
_diffrn_reflns_av_R_equivalents     0.0226
_diffrn_reflns_av_sigmaI/netI     0.0124
_diffrn_reflns_theta_min     2.55
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     22
_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     2664
_reflns_number_gt     2400
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0429
_refine_ls_R_factor_gt     0.0376
_refine_ls_wR_factor_gt     0.1063
_refine_ls_wR_factor_ref     0.1114
_refine_ls_goodness_of_fit_ref     1.033
_refine_ls_restrained_S_all     1.033
_refine_ls_number_reflns     2664
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0681P)²+0.7546P] 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     0.415
_refine_diff_density_min     -0.214
_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'
    'S' 'S' 0.1246 0.1234
                         '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     'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement     'CrystalClear'
_computing_data_reduction     'CrystalClear'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXL97'
_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
    Co Co 0.0000 0.16092(3) 0.7500 0.03420(14) Uani d S 1 . .
    N N1 -0.00478(11) 0.00943(17) 0.66158(10) 0.0393(4) Uani d . 1 . .
    N N2 0.15867(11) 0.12868(16) 0.72302(10) 0.0378(3) Uani d . 1 . .
    N N3 0.03504(14) 0.29997(18) 0.83218(11) 0.0492(4) Uani d . 1 . .
    S S1 0.13951(5) 0.47550(7) 0.92608(4) 0.0618(2) Uani d . 1 . .
    C C1 -0.08573(16) -0.0454(2) 0.62904(13) 0.0524(5) Uani d . 1 . .
    H H1A -0.1498 -0.0174 0.6446 0.063 Uiso calc R 1 . .
    C C2 -0.0794(2) -0.1425(3) 0.57288(17) 0.0674(7) Uani d . 1 . .
    H H2A -0.1382 -0.1777 0.5515 0.081 Uiso calc R 1 . .
    C C3 0.0133(2) -0.1859(3) 0.54934(17) 0.0642(7) Uani d . 1 . .
    H H3A 0.0184 -0.2524 0.5127 0.077 Uiso calc R 1 . .
    C C4 0.10182(17) -0.1289(2) 0.58100(12) 0.0470(5) Uani d . 1 . .
    C C5 0.20225(19) -0.1678(2) 0.56011(13) 0.0566(6) Uani d . 1 . .
    H H5A 0.2113 -0.2338 0.5236 0.068 Uiso calc R 1 . .
    C C6 0.28462(17) -0.1104(2) 0.59251(13) 0.0537(5) Uani d . 1 . .
    H H6A 0.3493 -0.1382 0.5783 0.064 Uiso calc R 1 . .
    C C7 0.27379(14) -0.00740(19) 0.64830(11) 0.0427(4) Uani d . 1 . .
    C C8 0.35639(15) 0.0572(2) 0.68317(14) 0.0534(5) Uani d . 1 . .
    H H8A 0.4226 0.0342 0.6701 0.064 Uiso calc R 1 . .
    C C9 0.33898(17) 0.1531(2) 0.73608(14) 0.0529(6) Uani d . 1 . .
    H H9A 0.3932 0.1957 0.7598 0.064 Uiso calc R 1 . .
    C C10 0.23904(17) 0.1875(2) 0.75460(11) 0.0451(5) Uani d . 1 . .
    H H10A 0.2282 0.2541 0.7905 0.054 Uiso calc R 1 . .
    C C11 0.08826(14) -0.03116(18) 0.63683(10) 0.0373(4) Uani d . 1 . .
    C C12 0.17572(13) 0.03249(18) 0.67070(10) 0.0357(4) Uani d . 1 . .
    C C13 0.07887(14) 0.37302(19) 0.87070(11) 0.0398(4) Uani d . 1 . .
_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
    Co N3 . 2.0597(18) y
    Co N3 3_556 2.0597(18) ?
    Co N2 . 2.1642(15) y
    Co N2 3_556 2.1642(15) ?
    Co N1 . 2.1740(17) y
    Co N1 3_556 2.1740(17) ?
    N1 C1 . 1.328(3) ?
    N1 C11 . 1.361(2) ?
    N2 C10 . 1.332(3) ?
    N2 C12 . 1.352(2) ?
    N3 C13 . 1.152(3) ?
    S1 C13 . 1.625(2) ?
    C1 C2 . 1.389(3) ?
    C1 H1A . 0.930 ?
    C2 C3 . 1.359(3) ?
    C2 H2A . 0.930 ?
    C3 C4 . 1.411(3) ?
    C3 H3A . 0.930 ?
    C4 C11 . 1.399(3) ?
    C4 C5 . 1.425(3) ?
    C5 C6 . 1.353(3) ?
    C5 H5A . 0.930 ?
    C6 C7 . 1.431(3) ?
    C6 H6A . 0.930 ?
    C7 C8 . 1.405(3) ?
    C7 C12 . 1.407(2) ?
    C8 C9 . 1.358(3) ?
    C8 H8A . 0.930 ?
    C9 C10 . 1.397(3) ?
    C9 H9A . 0.930 ?
    C10 H10A . 0.930 ?
    C11 C12 . 1.444(3) ?
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
    N3 Co N3 . 3_556 94.25(11) y
    N3 Co N2 . . 92.21(7) y
    N3 Co N2 3_556 . 99.54(7) y
    N3 Co N2 . 3_556 99.54(7) ?
    N3 Co N2 3_556 3_556 92.21(7) ?
    N2 Co N2 . 3_556 162.73(9) y
    N3 Co N1 . . 168.72(6) y
    N3 Co N1 3_556 . 88.57(8) y
    N2 Co N1 . . 76.55(6) y
    N2 Co N1 3_556 . 91.25(6) y
    N3 Co N1 . 3_556 88.57(8) ?
    N3 Co N1 3_556 3_556 168.72(6) ?
    N2 Co N1 . 3_556 91.25(6) ?
    N2 Co N1 3_556 3_556 76.55(6) ?
    N1 Co N1 . 3_556 90.78(9) y
    C1 N1 C11 . . 117.37(18) ?
    C1 N1 Co . . 128.34(14) ?
    C11 N1 Co . . 114.29(12) ?
    C10 N2 C12 . . 117.90(17) ?
    C10 N2 Co . . 127.46(14) ?
    C12 N2 Co . . 114.54(12) ?
    C13 N3 Co . . 162.65(17) ?
    N1 C1 C2 . . 123.2(2) ?
    N1 C1 H1A . . 118.4 ?
    C2 C1 H1A . . 118.4 ?
    C3 C2 C1 . . 119.7(2) ?
    C3 C2 H2A . . 120.2 ?
    C1 C2 H2A . . 120.2 ?
    C2 C3 C4 . . 119.4(2) ?
    C2 C3 H3A . . 120.3 ?
    C4 C3 H3A . . 120.3 ?
    C11 C4 C3 . . 117.1(2) ?
    C11 C4 C5 . . 119.4(2) ?
    C3 C4 C5 . . 123.5(2) ?
    C6 C5 C4 . . 121.2(2) ?
    C6 C5 H5A . . 119.4 ?
    C4 C5 H5A . . 119.4 ?
    C5 C6 C7 . . 121.06(19) ?
    C5 C6 H6A . . 119.5 ?
    C7 C6 H6A . . 119.5 ?
    C8 C7 C12 . . 117.11(19) ?
    C8 C7 C6 . . 123.67(18) ?
    C12 C7 C6 . . 119.23(19) ?
    C9 C8 C7 . . 119.67(18) ?
    C9 C8 H8A . . 120.2 ?
    C7 C8 H8A . . 120.2 ?
    C8 C9 C10 . . 119.5(2) ?
    C8 C9 H9A . . 120.2 ?
    C10 C9 H9A . . 120.2 ?
    N2 C10 C9 . . 122.7(2) ?
    N2 C10 H10A . . 118.6 ?
    C9 C10 H10A . . 118.6 ?
    N1 C11 C4 . . 123.26(18) ?
    N1 C11 C12 . . 116.89(16) ?
    C4 C11 C12 . . 119.84(17) ?
    N2 C12 C7 . . 123.07(17) ?
    N2 C12 C11 . . 117.64(16) ?
    C7 C12 C11 . . 119.29(17) ?
    N3 C13 S1 . . 179.13(19) ?
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
    N3 Co N1 C1 . . . . 178.6(3) ?
    N3 Co N1 C1 3_556 . . . -76.7(2) ?
    N2 Co N1 C1 . . . . -176.9(2) ?
    N2 Co N1 C1 3_556 . . . 15.4(2) ?
    N1 Co N1 C1 3_556 . . . 92.00(19) ?
    N3 Co N1 C11 . . . . -2.4(4) ?
    N3 Co N1 C11 3_556 . . . 102.29(14) ?
    N2 Co N1 C11 . . . . 2.13(13) ?
    N2 Co N1 C11 3_556 . . . -165.53(14) ?
    N1 Co N1 C11 3_556 . . . -88.97(14) ?
    N3 Co N2 C10 . . . . -0.02(18) ?
    N3 Co N2 C10 3_556 . . . 94.66(18) ?
    N2 Co N2 C10 3_556 . . . -133.09(17) ?
    N1 Co N2 C10 . . . . -179.14(18) ?
    N1 Co N2 C10 3_556 . . . -88.64(17) ?
    N3 Co N2 C12 . . . . 176.34(13) ?
    N3 Co N2 C12 3_556 . . . -88.98(14) ?
    N2 Co N2 C12 3_556 . . . 43.27(12) ?
    N1 Co N2 C12 . . . . -2.77(13) ?
    N1 Co N2 C12 3_556 . . . 87.73(13) ?
    N3 Co N3 C13 3_556 . . . -92.8(6) ?
    N2 Co N3 C13 . . . . 7.0(6) ?
    N2 Co N3 C13 3_556 . . . 174.3(6) ?
    N1 Co N3 C13 . . . . 11.4(8) ?
    N1 Co N3 C13 3_556 . . . 98.2(6) ?
    C11 N1 C1 C2 . . . . 1.3(4) ?
    Co N1 C1 C2 . . . . -179.7(2) ?
    N1 C1 C2 C3 . . . . 0.4(4) ?
    C1 C2 C3 C4 . . . . -1.6(5) ?
    C2 C3 C4 C11 . . . . 1.2(4) ?
    C2 C3 C4 C5 . . . . 179.9(3) ?
    C11 C4 C5 C6 . . . . -1.0(3) ?
    C3 C4 C5 C6 . . . . -179.7(3) ?
    C4 C5 C6 C7 . . . . -0.7(4) ?
    C5 C6 C7 C8 . . . . -179.1(2) ?
    C5 C6 C7 C12 . . . . 1.3(3) ?
    C12 C7 C8 C9 . . . . 0.2(3) ?
    C6 C7 C8 C9 . . . . -179.5(2) ?
    C7 C8 C9 C10 . . . . -0.7(3) ?
    C12 N2 C10 C9 . . . . -0.3(3) ?
    Co N2 C10 C9 . . . . 175.92(16) ?
    C8 C9 C10 N2 . . . . 0.8(3) ?
    C1 N1 C11 C4 . . . . -1.7(3) ?
    Co N1 C11 C4 . . . . 179.14(15) ?
    C1 N1 C11 C12 . . . . 177.88(18) ?
    Co N1 C11 C12 . . . . -1.3(2) ?
    C3 C4 C11 N1 . . . . 0.5(3) ?
    C5 C4 C11 N1 . . . . -178.27(19) ?
    C3 C4 C11 C12 . . . . -179.1(2) ?
    C5 C4 C11 C12 . . . . 2.2(3) ?
    C10 N2 C12 C7 . . . . -0.2(3) ?
    Co N2 C12 C7 . . . . -176.93(14) ?
    C10 N2 C12 C11 . . . . 179.81(17) ?
    Co N2 C12 C11 . . . . 3.1(2) ?
    C8 C7 C12 N2 . . . . 0.3(3) ?
    C6 C7 C12 N2 . . . . 179.92(18) ?
    C8 C7 C12 C11 . . . . -179.73(18) ?
    C6 C7 C12 C11 . . . . -0.1(3) ?
    N1 C11 C12 N2 . . . . -1.2(2) ?
    C4 C11 C12 N2 . . . . 178.39(17) ?
    N1 C11 C12 C7 . . . . 178.79(17) ?
    C4 C11 C12 C7 . . . . -1.6(3) ?
data_global
_journal_date_recd_electronic     2007-03-15
_journal_date_accepted     2007-04-21
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      5
_journal_page_first     m1542
_journal_page_last     m1543
_journal_paper_category     EM
_journal_coeditor_code     BI2171
_publ_contact_author     'Gang-Qiang Yin'
_publ_contact_author_email     yingq666@sohu.com
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
Bis(1,10-phenanthroline-κ²N,N')bis(thiocyanato-κN)\
cobalt(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Gang-Qiang Yin'
;
Department of Chemistry
Guangdong Medical College
Zhanjiang 524023
People's Republic of China
;
