# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and 
#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively. 
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data_CSD_CIF_RONPIT
_database_code_depnum_ccdc_archive 'CCDC 696046'
_audit_creation_date             1998-01-27
_audit_creation_method           CSD-ConQuest-V1
_database_code_CSD               RONPIT
_database_code_depnum_ccdc_journal 182/374
_chemical_formula_sum            'C38 H28 Fe1 N6 S2'
_chemical_formula_moiety         
;
C38 H28 Fe1 N6 S2
;
_chemical_name_systematic        
;
cis-bis(Isothiocyanato)-bis(N-(2-pyridylmethylene)-4-aminobiphenyl)-iron(ii)
;
_cell_volume                     3462.012
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.33
_exptl_special_details           
;
high spin
polymorph I

;
_exptl_crystal_description       plate
_diffrn_ambient_temperature      ?
_diffrn_special_details          
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_gt          0.035
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_Int_Tables_number      56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,z
3 1/2+x,-y,1/2-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2+x,-1/2+y,-z
7 -1/2-x,y,-1/2+z
8 x,-1/2-y,-1/2+z
_cell_length_a                   12.949(7)
_cell_length_b                   15.183(2)
_cell_length_c                   17.609(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.34
N 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.7500(1) 0.2500(1) 0.0761(1)
S1 S 0.5917(2) 0.4425(2) -0.1043(2)
N1 N 0.7580(8) 0.1564(5) 0.1750(4)
N2 N 0.5889(6) 0.2028(5) 0.0940(5)
N3 N 0.6993(6) 0.3377(6) -0.0034(5)
C1 C 0.5778(10) 0.1507(7) 0.1562(6)
C2 C 0.8453(9) 0.1388(7) 0.2207(7)
C3 C 0.6748(9) 0.1285(7) 0.1994(6)
C4 C 1.0251(8) 0.1061(6) 0.2282(6)
C5 C 0.9381(9) 0.1169(6) 0.1857(6)
C6 C 1.1194(9) 0.1015(7) 0.3528(7)
C7 C 0.8399(8) 0.1491(7) 0.2992(6)
C8 C 1.0249(9) 0.1159(6) 0.3071(6)
C9 C 0.5066(9) 0.2266(7) 0.0534(6)
C10 C 1.2051(9) 0.0411(7) 0.4623(6)
C11 C 0.4080(9) 0.2008(7) 0.0718(6)
C12 C 0.3937(9) 0.1475(8) 0.1341(7)
C13 C 1.3007(9) 0.1201(8) 0.3674(7)
C14 C 1.1162(8) 0.0566(7) 0.4209(6)
C15 C 0.6553(8) 0.3817(7) -0.0443(6)
C16 C 1.2972(9) 0.0737(8) 0.4347(7)
C17 C 1.2122(9) 0.1340(7) 0.3250(7)
C18 C 0.9288(9) 0.1371(6) 0.3407(5)
C19 C 0.4783(9) 0.1227(7) 0.1771(7)
H1 H 0.61300 0.09600 0.23000
H2 H 1.09700 0.08900 0.20000
H3 H 0.94100 0.10900 0.12500
H4 H 0.76800 0.16600 0.32700
H5 H 0.51800 0.26800 0.00400
H6 H 1.20200 0.00400 0.51500
H7 H 0.34300 0.22200 0.03800
H8 H 0.31700 0.12500 0.14900
H9 H 1.37400 0.14600 0.34800
H10 H 1.04300 0.03300 0.44200
H11 H 1.36700 0.06300 0.46600
H12 H 1.21500 0.16900 0.27200
H13 H 0.92500 0.14400 0.40200
H14 H 0.46800 0.08200 0.22700
N1A N 0.7420(8) 0.3436(5) 0.1750(4)
C2A C 0.6547(9) 0.3612(7) 0.2207(7)
C5A C 0.5619(9) 0.3831(6) 0.1857(6)
C4A C 0.4749(8) 0.3939(6) 0.2282(6)
C8A C 0.4751(9) 0.3841(6) 0.3071(6)
C6A C 0.3806(9) 0.3985(7) 0.3528(7)
C14A C 0.3838(8) 0.4434(7) 0.4209(6)
C10A C 0.2949(9) 0.4589(7) 0.4623(6)
C16A C 0.2028(9) 0.4263(8) 0.4347(7)
C13A C 0.1993(9) 0.3799(8) 0.3674(7)
C17A C 0.2878(9) 0.3660(7) 0.3250(7)
H12A H 0.28500 0.33100 0.27200
H9A H 0.12600 0.35400 0.34800
H11A H 0.13300 0.43700 0.46600
H6A H 0.29800 0.49600 0.51500
H10A H 0.45700 0.46700 0.44200
C18A C 0.5712(9) 0.3629(6) 0.3407(5)
C7A C 0.6601(8) 0.3509(7) 0.2992(6)
H4A H 0.73200 0.33400 0.32700
H13A H 0.57500 0.35600 0.40200
H2A H 0.40300 0.41100 0.20000
H3A H 0.55900 0.39100 0.12500
C3A C 0.8252(9) 0.3715(7) 0.1994(6)
C1A C 0.9222(10) 0.3493(7) 0.1562(6)
N2A N 0.9111(6) 0.2972(5) 0.0940(5)
N3A N 0.8007(6) 0.1623(6) -0.0034(5)
C15A C 0.8447(8) 0.1183(7) -0.0443(6)
S1A S 0.9083(2) 0.0575(2) -0.1043(2)
C9A C 0.9934(9) 0.2734(7) 0.0534(6)
C11A C 1.0920(9) 0.2992(7) 0.0718(6)
C12A C 1.1063(9) 0.3525(8) 0.1341(7)
C19A C 1.0217(9) 0.3773(7) 0.1771(7)
H14A H 1.03200 0.41800 0.22700
H8A H 1.18300 0.37500 0.14900
H7A H 1.15700 0.27800 0.03800
H5A H 0.98200 0.23200 0.00400
H1A H 0.88700 0.40400 0.23000
#END