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###           Full Paper (Acta Crystallographica Section C)                ###
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#                                                                            #
# 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                #
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##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis(benzenethiolato)(2,9-dimethyl-1,10-phenanthroline)cadmium(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H22 Cd N2 S2'
_chemical_formula_sum     'C26 H22 Cd N2 S2'
_chemical_formula_iupac     '[Cd (C6 H5 S1)2 (C14 H12 N2)]'
_chemical_formula_weight     538.98
_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     14.164(2)
_cell_length_b     12.034(2)
_cell_length_c     27.648(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     4712.5(13)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     11.05
_cell_measurement_theta_max     15.83
_cell_measurement_temperature     293(2)
_exptl_crystal_description     Column
_exptl_crystal_colour     'Pale orange'
_exptl_crystal_size_max      .48
_exptl_crystal_size_mid      .28
_exptl_crystal_size_min      .16
_exptl_crystal_density_diffrn     1.519
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2176
_exptl_absorpt_coefficient_mu     1.120
_exptl_absorpt_correction_type     empirical
_exptl_absorpt_process_details     'via ψ scans (North et al., 1968)'
_exptl_absorpt_correction_T_min      .734
_exptl_absorpt_correction_T_max      .836
_exptl_special_details
;
?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     θ/2θ
_diffrn_reflns_number     4548
_diffrn_reflns_av_R_equivalents      .0000
_diffrn_reflns_av_sigmaI/netI      .0765
_diffrn_reflns_theta_min     1.47
_diffrn_reflns_theta_max     25.97
_diffrn_reflns_theta_full     25.97
_diffrn_measured_fraction_theta_max      .99
_diffrn_measured_fraction_theta_full      .99
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     34
_diffrn_standards_number     2
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     <1
_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. The thiolate ligand
containing S2 and C7 - C12 appears to be affected
positional disorder as evidenced by the larger thermal ellipsoids of
these atoms as compared with those of the other thiolate group but no
resolved alternate positions could be detected.
;
_reflns_number_total     4548
_reflns_number_gt     2388
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .1275
_refine_ls_R_factor_gt      .0350
_refine_ls_wR_factor_gt      .0839
_refine_ls_wR_factor_ref      .1023
_refine_ls_goodness_of_fit_ref     1.017
_refine_ls_restrained_S_all     1.017
_refine_ls_number_reflns     4548
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0374P)²+2.7120P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max      .002
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .446
_refine_diff_density_min      -.513
_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'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S'  .1246  .1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cd' 'Cd'  -.8075 1.2024
                         '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     'XCAD4 (Harms, 1996)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1997)'
_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
    Cd  .02908(2)  .65037(3)  .127156(12)  .05439(13) Uani d . 1 . . Cd
    S1  -.03350(9)  .77347(12)  .06519(5)  .0678(4) Uani d . 1 . . S
    S2  -.02762(11)  .5356(2)  .19284(7)  .1259(8) Uani d . 1 . . S
    N1  .1675(2)  .7350(3)  .15505(12)  .0476(9) Uani d . 1 . . N
    N2  .1584(2)  .5521(3)  .09622(12)  .0440(8) Uani d . 1 . . N
    C1  -.1571(3)  .7530(4)  .06074(15)  .0486(11) Uani d . 1 . . C
    C2  -.2098(4)  .8344(4)  .03723(18)  .0624(13) Uani d . 1 . . C
    H2  -.1800  .8977  .0254  .075 Uiso calc R 1 . . H
    C3  -.3059(4)  .8217(5)  .0314(2)  .0740(17) Uani d . 1 . . C
    H3  -.3403  .8767  .0157  .089 Uiso calc R 1 . . H
    C4  -.3516(3)  .7285(5)  .04843(19)  .0693(15) Uani d . 1 . . C
    H4  -.4163  .7201  .0440  .083 Uiso calc R 1 . . H
    C5  -.3007(3)  .6486(5)  .07191(17)  .0641(14) Uani d . 1 . . C
    H5  -.3312  .5863  .0842  .077 Uiso calc R 1 . . H
    C6  -.2033(3)  .6600(4)  .07758(16)  .0566(12) Uani d . 1 . . C
    H6  -.1692  .6041  .0929  .068 Uiso calc R 1 . . H
    C7  -.1524(3)  .5358(5)  .19129(17)  .0561(13) Uani d . 1 . . C
    C8  -.2026(5)  .4456(5)  .17232(19)  .0800(18) Uani d . 1 . . C
    H8  -.1707  .3864  .1582  .096 Uiso calc R 1 . . H
    C9  -.3019(5)  .4457(6)  .1748(2)  .0838(19) Uani d . 1 . . C
    H9  -.3358  .3864  .1621  .101 Uiso calc R 1 . . H
    C10  -.3477(4)  .5310(6)  .1955(2)  .0829(18) Uani d . 1 . . C
    H10  -.4133  .5300  .1975  .099 Uiso calc R 1 . . H
    C11  -.2995(4)  .6171(6)  .2131(2)  .0808(17) Uani d . 1 . . C
    H11  -.3319  .6767  .2266  .097 Uiso calc R 1 . . H
    C12  -.2036(4)  .6188(4)  .21158(19)  .0654(14) Uani d . 1 . . C
    H12  -.1719  .6792  .2249  .078 Uiso calc R 1 . . H
    C13  .1521(4)  .4628(4)  .06824(16)  .0557(12) Uani d . 1 . . C
    C14  .2338(4)  .4076(4)  .05177(19)  .0684(15) Uani d . 1 . . C
    H14  .2284  .3439  .0329  .082 Uiso calc R 1 . . H
    C15  .3195(4)  .4473(5)  .0634(2)  .0730(16) Uani d . 1 . . C
    H15  .3732  .4121  .0515  .088 Uiso calc R 1 . . H
    C16  .3292(3)  .5409(4)  .09308(17)  .0567(13) Uani d . 1 . . C
    C17  .4180(3)  .5863(5)  .1080(2)  .0802(17) Uani d . 1 . . C
    H17  .4737  .5526  .0980  .096 Uiso calc R 1 . . H
    C18  .4217(3)  .6768(5)  .1362(2)  .0780(18) Uani d . 1 . . C
    H18  .4803  .7058  .1446  .094 Uiso calc R 1 . . H
    C19  .3383(3)  .7297(4)  .15358(19)  .0588(13) Uani d . 1 . . C
    C20  .3386(4)  .8232(5)  .1830(2)  .0772(18) Uani d . 1 . . C
    H20  .3958  .8536  .1929  .093 Uiso calc R 1 . . H
    C21  .2578(5)  .8700(4)  .19740(19)  .0770(17) Uani d . 1 . . C
    H21  .2590  .9334  .2166  .092 Uiso calc R 1 . . H
    C22  .1706(4)  .8234(4)  .18342(17)  .0622(14) Uani d . 1 . . C
    C23  .2498(3)  .6878(4)  .13979(14)  .0438(10) Uani d . 1 . . C
    C24  .2449(3)  .5912(4)  .10890(14)  .0427(10) Uani d . 1 . . C
    C25  .0784(5)  .8713(5)  .1994(2)  .093(2) Uani d . 1 . . C
    H25A  .0377  .8798  .1719  .112 Uiso calc R 1 . . H
    H25B  .0889  .9424  .2141  .112 Uiso calc R 1 . . H
    H25C  .0494  .8223  .2224  .112 Uiso calc R 1 . . H
    C26  .0562(4)  .4218(5)  .0552(2)  .0797(17) Uani d . 1 . . C
    H26A  .0315  .3778  .0813  .096 Uiso calc R 1 . . H
    H26B  .0600  .3773  .0265  .096 Uiso calc R 1 . . H
    H26C  .0152  .4840  .0495  .096 Uiso calc R 1 . . H
_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
    Cd N1 . 2.341(4) y
    Cd N2 . 2.341(3) y
    Cd S2 . 2.4189(16) y
    Cd S1 . 2.4321(14) y
    S1 C1 . 1.772(4) ?
    S2 C7 . 1.768(5) ?
    N1 C22 . 1.322(6) ?
    N1 C23 . 1.363(5) ?
    N2 C13 . 1.328(6) ?
    N2 C24 . 1.359(5) ?
    C1 C6 . 1.377(6) ?
    C1 C2 . 1.393(6) ?
    C2 C3 . 1.379(7) ?
    C3 C4 . 1.377(7) ?
    C4 C5 . 1.365(7) ?
    C5 C6 . 1.395(6) ?
    C7 C12 . 1.356(7) ?
    C7 C8 . 1.399(8) ?
    C8 C9 . 1.408(8) ?
    C9 C10 . 1.342(8) ?
    C10 C11 . 1.333(8) ?
    C11 C12 . 1.359(7) ?
    C13 C14 . 1.410(7) ?
    C13 C26 . 1.490(7) ?
    C14 C15 . 1.343(7) ?
    C15 C16 . 1.401(7) ?
    C16 C24 . 1.408(6) ?
    C16 C17 . 1.432(7) ?
    C17 C18 . 1.339(8) ?
    C18 C19 . 1.427(7) ?
    C19 C20 . 1.389(7) ?
    C19 C23 . 1.403(6) ?
    C20 C21 . 1.336(8) ?
    C21 C22 . 1.410(7) ?
    C22 C25 . 1.494(7) ?
    C23 C24 . 1.444(6) ?
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
    N1 Cd N2 . . 71.64(12) y
    N1 Cd S2 . . 106.22(10) y
    N2 Cd S2 . . 104.21(10) y
    N1 Cd S1 . . 105.80(9) y
    N2 Cd S1 . . 109.59(9) y
    S2 Cd S1 . . 139.08(5) y
    C1 S1 Cd . . 108.91(15) ?
    C7 S2 Cd . . 108.23(16) ?
    C22 N1 C23 . . 119.4(4) ?
    C22 N1 Cd . . 125.0(3) ?
    C23 N1 Cd . . 115.6(3) ?
    C13 N2 C24 . . 119.4(4) ?
    C13 N2 Cd . . 124.7(3) ?
    C24 N2 Cd . . 115.9(3) ?
    C6 C1 C2 . . 118.3(4) ?
    C6 C1 S1 . . 124.0(3) ?
    C2 C1 S1 . . 117.6(4) ?
    C3 C2 C1 . . 120.3(5) ?
    C4 C3 C2 . . 120.9(5) ?
    C5 C4 C3 . . 119.2(5) ?
    C4 C5 C6 . . 120.4(5) ?
    C1 C6 C5 . . 120.8(4) ?
    C12 C7 C8 . . 117.1(5) ?
    C12 C7 S2 . . 121.7(4) ?
    C8 C7 S2 . . 121.0(5) ?
    C7 C8 C9 . . 119.2(5) ?
    C10 C9 C8 . . 120.4(6) ?
    C11 C10 C9 . . 120.1(6) ?
    C10 C11 C12 . . 120.8(6) ?
    C7 C12 C11 . . 122.4(6) ?
    N2 C13 C14 . . 121.0(5) ?
    N2 C13 C26 . . 118.0(5) ?
    C14 C13 C26 . . 121.0(5) ?
    C15 C14 C13 . . 119.8(5) ?
    C14 C15 C16 . . 121.0(5) ?
    C15 C16 C24 . . 116.4(4) ?
    C15 C16 C17 . . 124.2(5) ?
    C24 C16 C17 . . 119.4(5) ?
    C18 C17 C16 . . 120.8(5) ?
    C17 C18 C19 . . 121.7(5) ?
    C20 C19 C23 . . 117.0(5) ?
    C20 C19 C18 . . 123.8(5) ?
    C23 C19 C18 . . 119.2(5) ?
    C21 C20 C19 . . 120.8(5) ?
    C20 C21 C22 . . 120.1(5) ?
    N1 C22 C21 . . 120.8(5) ?
    N1 C22 C25 . . 117.1(5) ?
    C21 C22 C25 . . 122.1(5) ?
    N1 C23 C19 . . 121.9(4) ?
    N1 C23 C24 . . 118.5(4) ?
    C19 C23 C24 . . 119.5(4) ?
    N2 C24 C16 . . 122.4(4) ?
    N2 C24 C23 . . 118.3(4) ?
    C16 C24 C23 . . 119.3(4) ?
data_global
_journal_date_recd_electronic     2001-07-04
_journal_date_accepted     2001-09-27
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2001
_journal_volume     57
_journal_issue     12
_journal_page_first     1400
_journal_page_last     1402
_journal_paper_category     FM
_publ_contact_author_name     'Joel T. Mague'
_publ_contact_author_address
;
Department of Chemistry
Tulane University
New Orleans
LA 70118
USA
;
_publ_contact_author_email     joelt@tulane.edu
_publ_contact_author_fax     '(504) 865-5596'
_publ_contact_author_phone     '(504) 862-3585'
_publ_section_title
;
Bis(benzenethiolato-S)(2,9-dimethyl-1,10-phenanthroline-N,N')cadmium(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Wacholtz, William F.'
;     Department of Chemistry
      University of Wisconsin Oshkosh
      Oshkosh, WI 54901
      USA
;
    'Mague, Joel T.'
;     Department of Chemistry
      Tulane University
      New Orleans, LA 70118
      USA
;
