##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Bis(1,10-phenanthroline-κ²N,N')bis(thiocyanato-
κN)cadmium
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H16 Cd N6 S2'
_chemical_formula_sum     'C26 H16 Cd N6 S2'
_chemical_formula_iupac     '[Cd (N C S)2 (C12 H8 N2)2]'
_chemical_formula_weight     588.97
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_space_group_name_Hall     '-P 2n 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y+1/2, z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, y, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y-1/2, -z-1/2'
    '-x-1/2, y-1/2, z'
    'x, -y, z-1/2'
_cell_length_a     13.5295(2)
_cell_length_b     9.91538(18)
_cell_length_c     17.5297(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2351.62(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     19593
_cell_measurement_theta_min     3.01
_cell_measurement_theta_max     30.07
_cell_measurement_temperature     100(2)
_exptl_crystal_description     rhombohedral
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.32
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.21
_exptl_crystal_density_diffrn     1.664
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1176
_exptl_absorpt_coefficient_mu     1.135
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details     '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_absorpt_correction_T_min     0.757
_exptl_absorpt_correction_T_max     0.826
_exptl_special_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003
CrysAlis170 VC++)(compiled Jun  6 2003,13:53:32).
Analytical numeric absorption correction using a multifaceted crystal model
based on expressions derived by R.C. Clark & J.S. Reid.
;
_diffrn_ambient_temperature     100(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     'Oxford Diffraction Xcalibur'
_diffrn_measurement_method     ω
_diffrn_reflns_number     19593
_diffrn_reflns_av_R_equivalents     0.0311
_diffrn_reflns_av_sigmaI/netI     0.0236
_diffrn_reflns_theta_min     3.01
_diffrn_reflns_theta_max     30.07
_diffrn_reflns_theta_full     30.07
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     19
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     23
_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 >
σ(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     3444
_reflns_number_gt     2606
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0520
_refine_ls_R_factor_gt     0.0398
_refine_ls_wR_factor_gt     0.1124
_refine_ls_wR_factor_ref     0.1172
_refine_ls_goodness_of_fit_ref     1.110
_refine_ls_restrained_S_all     1.110
_refine_ls_number_reflns     3444
_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)+(0.0606P)²+3.0087P] 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     1.562
_refine_diff_density_min     -0.825
_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'
    'Cl' 'Cl' 0.1484 0.1585
                         '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     'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement     'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction     'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_structure_solution     'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cd Cd 0.0000 0.31999(3) 0.7500 0.01949(10) Uani d S 1 2 . .
    S S1 -0.16408(7) 0.01037(9) 0.56558(5) 0.0346(2) Uani d . 1 1 . .
    N N1 -0.00666(17) 0.4887(3) 0.84583(15) 0.0237(5) Uani d . 1 1 . .
    N N2 -0.16737(19) 0.3741(3) 0.77514(14) 0.0213(5) Uani d . 1 1 . .
    N N3 -0.0504(2) 0.1673(3) 0.66235(16) 0.0308(6) Uani d . 1 1 . .
    C C13 -0.0980(2) 0.1038(3) 0.62292(16) 0.0224(5) Uani d . 1 1 . .
    C C12 -0.0987(2) 0.5344(3) 0.86435(16) 0.0226(6) Uani d . 1 1 . .
    C C9 -0.3426(2) 0.3557(4) 0.75684(17) 0.0283(6) Uani d . 1 1 . .
    H H9 -0.3950 0.3137 0.7321 0.034 Uiso calc R 1 1 . .
    C C11 -0.1831(2) 0.4731(3) 0.82731(15) 0.0215(5) Uani d . 1 1 . .
    C C7 -0.2791(2) 0.5182(3) 0.84580(16) 0.0254(6) Uani d . 1 1 . .
    C C8 -0.3593(2) 0.4548(4) 0.80914(18) 0.0303(7) Uani d . 1 1 . .
    H H8 -0.4236 0.4806 0.8206 0.036 Uiso calc R 1 1 . .
    C C1 0.0703(3) 0.5433(3) 0.88069(19) 0.0313(7) Uani d . 1 1 . .
    H H1 0.1330 0.5104 0.8695 0.038 Uiso calc R 1 1 . .
    C C4 -0.1141(2) 0.6393(3) 0.91695(18) 0.0283(6) Uani d . 1 1 . .
    C C10 -0.2452(3) 0.3186(3) 0.74108(16) 0.0256(6) Uani d . 1 1 . .
    H H10 -0.2342 0.2517 0.7049 0.031 Uiso calc R 1 1 . .
    C C3 -0.0296(3) 0.6967(4) 0.9512(2) 0.0370(8) Uani d . 1 1 . .
    H H3 -0.0362 0.7674 0.9857 0.044 Uiso calc R 1 1 . .
    C C2 0.0618(3) 0.6478(4) 0.9335(2) 0.0381(8) Uani d . 1 1 . .
    H H2 0.1179 0.6839 0.9564 0.046 Uiso calc R 1 1 . .
    C C6 -0.2909(2) 0.6262(4) 0.89896(18) 0.0313(7) Uani d . 1 1 . .
    H H6 -0.3541 0.6573 0.9103 0.038 Uiso calc R 1 1 . .
    C C5 -0.2122(3) 0.6839(3) 0.93295(19) 0.0315(7) Uani d . 1 1 . .
    H H5 -0.2220 0.7540 0.9674 0.038 Uiso calc R 1 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
    Cd 0.01802(15) 0.01969(16) 0.02076(15) 0.000 0.00092(10) 0.000
    S1 0.0382(4) 0.0350(4) 0.0306(4) -0.0064(4) -0.0062(3) -0.0011(3)
    N1 0.0205(11) 0.0264(12) 0.0242(11) -0.0014(10) 0.0004(9) -0.0025(10)
    N2 0.0199(11) 0.0222(12) 0.0219(10) -0.0003(10) 0.0006(9) 0.0008(9)
    N3 0.0250(14) 0.0317(15) 0.0356(14) 0.0000(11) -0.0032(11) -0.0054(12)
    C13 0.0219(13) 0.0227(14) 0.0226(12) 0.0036(11) 0.0020(11) 0.0025(11)
    C12 0.0250(14) 0.0226(14) 0.0202(12) 0.0007(11) 0.0031(11) 0.0001(10)
    C9 0.0201(14) 0.0333(16) 0.0316(15) 0.0009(12) -0.0022(12) 0.0022(12)
    C11 0.0219(13) 0.0212(13) 0.0215(12) 0.0014(11) 0.0027(10) 0.0031(10)
    C7 0.0255(14) 0.0263(15) 0.0245(13) 0.0032(12) 0.0043(11) 0.0030(11)
    C8 0.0213(14) 0.0360(17) 0.0338(15) 0.0067(13) 0.0012(12) 0.0033(13)
    C1 0.0267(15) 0.0338(17) 0.0333(15) -0.0048(13) -0.0019(13) -0.0078(14)
    C4 0.0304(16) 0.0263(15) 0.0282(14) 0.0002(13) 0.0034(12) -0.0042(12)
    C10 0.0217(14) 0.0267(15) 0.0284(14) 0.0004(11) -0.0005(11) -0.0015(11)
    C3 0.0374(18) 0.0364(19) 0.0371(18) -0.0039(15) 0.0022(15) -0.0161(15)
    C2 0.0328(18) 0.042(2) 0.0391(18) -0.0073(16) -0.0018(15) -0.0142(16)
    C6 0.0302(16) 0.0330(17) 0.0308(16) 0.0081(14) 0.0085(13) 0.0008(13)
    C5 0.0373(18) 0.0292(17) 0.0279(15) 0.0038(14) 0.0072(13) -0.0045(13)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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 N3 . 2.262(3) y
    Cd N3 4_556 2.262(3) ?
    Cd N2 4_556 2.369(3) ?
    Cd N2 . 2.369(3) y
    Cd N1 4_556 2.372(3) ?
    Cd N1 . 2.372(3) y
    S1 C13 . 1.634(3) ?
    N1 C1 . 1.323(4) ?
    N1 C12 . 1.365(4) ?
    N2 C10 . 1.329(4) ?
    N2 C11 . 1.358(4) ?
    N3 C13 . 1.135(4) ?
    C12 C4 . 1.405(4) ?
    C12 C11 . 1.448(4) ?
    C9 C8 . 1.362(5) ?
    C9 C10 . 1.396(5) ?
    C9 H9 . 0.9300 ?
    C11 C7 . 1.411(4) ?
    C7 C8 . 1.409(5) ?
    C7 C6 . 1.429(5) ?
    C8 H8 . 0.9300 ?
    C1 C2 . 1.394(5) ?
    C1 H1 . 0.9300 ?
    C4 C3 . 1.410(5) ?
    C4 C5 . 1.428(5) ?
    C10 H10 . 0.9300 ?
    C3 C2 . 1.364(5) ?
    C3 H3 . 0.9300 ?
    C2 H2 . 0.9300 ?
    C6 C5 . 1.347(5) ?
    C6 H6 . 0.9300 ?
    C5 H5 . 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
    N3 Cd N3 . 4_556 95.97(15) y
    N3 Cd N2 . 4_556 108.26(9) y
    N3 Cd N2 4_556 4_556 89.42(10) ?
    N3 Cd N2 . . 89.42(10) y
    N3 Cd N2 4_556 . 108.26(9) ?
    N2 Cd N2 4_556 . 153.81(12) y
    N3 Cd N1 . 4_556 90.14(10) y
    N3 Cd N1 4_556 4_556 160.29(9) ?
    N2 Cd N1 4_556 4_556 70.87(8) ?
    N2 Cd N1 . 4_556 90.48(8) y
    N3 Cd N1 . . 160.29(9) y
    N3 Cd N1 4_556 . 90.14(10) ?
    N2 Cd N1 4_556 . 90.48(8) ?
    N2 Cd N1 . . 70.87(8) y
    N1 Cd N1 4_556 . 90.34(13) y
    C1 N1 C12 . . 118.2(3) ?
    C1 N1 Cd . . 125.9(2) ?
    C12 N1 Cd . . 115.94(18) ?
    C10 N2 C11 . . 118.5(3) ?
    C10 N2 Cd . . 125.4(2) ?
    C11 N2 Cd . . 116.04(19) ?
    C13 N3 Cd . . 162.9(3) ?
    N3 C13 S1 . . 178.6(3) ?
    N1 C12 C4 . . 122.5(3) ?
    N1 C12 C11 . . 118.3(2) ?
    C4 C12 C11 . . 119.2(3) ?
    C8 C9 C10 . . 118.7(3) ?
    C8 C9 H9 . . 120.7 ?
    C10 C9 H9 . . 120.7 ?
    N2 C11 C7 . . 121.9(3) ?
    N2 C11 C12 . . 118.8(3) ?
    C7 C11 C12 . . 119.3(3) ?
    C8 C7 C11 . . 117.5(3) ?
    C8 C7 C6 . . 123.1(3) ?
    C11 C7 C6 . . 119.4(3) ?
    C9 C8 C7 . . 120.1(3) ?
    C9 C8 H8 . . 120.0 ?
    C7 C8 H8 . . 120.0 ?
    N1 C1 C2 . . 123.1(3) ?
    N1 C1 H1 . . 118.4 ?
    C2 C1 H1 . . 118.4 ?
    C12 C4 C3 . . 117.3(3) ?
    C12 C4 C5 . . 119.7(3) ?
    C3 C4 C5 . . 123.0(3) ?
    N2 C10 C9 . . 123.3(3) ?
    N2 C10 H10 . . 118.3 ?
    C9 C10 H10 . . 118.3 ?
    C2 C3 C4 . . 119.6(3) ?
    C2 C3 H3 . . 120.2 ?
    C4 C3 H3 . . 120.2 ?
    C3 C2 C1 . . 119.3(3) ?
    C3 C2 H2 . . 120.4 ?
    C1 C2 H2 . . 120.4 ?
    C5 C6 C7 . . 121.2(3) ?
    C5 C6 H6 . . 119.4 ?
    C7 C6 H6 . . 119.4 ?
    C6 C5 C4 . . 121.1(3) ?
    C6 C5 H5 . . 119.5 ?
    C4 C5 H5 . . 119.5 ?
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
    C8 H8 N3 6_567 0.93 2.54 3.373(4) 149
data_global
_journal_date_recd_electronic     2011-03-17
_journal_date_accepted     2011-04-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      6
_journal_page_first     m704
_journal_page_last     m705
_journal_paper_category     QM
_journal_coeditor_code     ZJ2006
_publ_contact_author_name     'Dr. Garikoitz Beobide'
_publ_contact_author_address
;
Departamento de Química Inorgánica. Facultad de Ciencia y Tecnología
Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, Spain
;
_publ_contact_author_email     'garikoitz.beobide@ehu.es'
_publ_contact_author_fax     '+34 944 648 500'
_publ_contact_author_phone     '+34 946 015 992'
_publ_section_title
;\
Bis(1,10-phenanthroline-κ²N,N')bis(thiocyanato-κN)\
cadmium
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Vallejo, Daniel' .
;
Departamento de Química Inorgánica
Facultad de Ciencia y Tecnología
Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, Spain
;
    'Beobide, Garikoitz' .
;
Departamento de Química Inorgánica
Facultad de Ciencia y Tecnología
Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, Spain
;
    'Castillo, Oscar' .
;
Departamento de Química Inorgánica
Facultad de Ciencia y Tecnología
Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, Spain
;
    'Luque, Antonio' .
;
Departamento de Química Inorgánica
Facultad de Ciencia y Tecnología
Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, Spain
;
