#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300684.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4300684
loop_
_publ_author_name
'Genevieve Levasseur-Theriault'
'Christophe Aronica'
'Dominique Luneau'
'Christian Reber'
_publ_section_title
;
Large pressure-induced red-shift of the luminescence band
for crystalline [Pt(SCN)4]2- without metal-metal interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051836b
_journal_year                    2006
_chemical_formula_moiety         'C46 H32 Mn2 N14 Pt1 S6'
_chemical_formula_sum            'C46 H32 Mn2 N14 Pt S6'
_chemical_formula_weight         1278.184
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.157(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.215(5)
_cell_length_b                   24.546(5)
_cell_length_c                   12.543(5)
_cell_measurement_temperature    293
_cell_volume                     2522.6(19)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.680
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C46 H32 Mn2 N14 Pt1 S6'
_cod_database_code               4300684
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt -0.5000 0.5000 0.5000 0.0533 1.0000 Uani S . . . . .
Mn1 Mn -0.06676(8) 0.34571(3) 0.80869(5) 0.0495 1.0000 Uani . . . . . .
S1 S -0.2750(2) 0.16544(6) 0.72104(15) 0.0878 1.0000 Uani . . . . . .
S2 S -0.4737(3) 0.48394(9) 0.68093(11) 0.1120 1.0000 Uani . . . . . .
S3 S -0.6840(2) 0.56771(6) 0.54056(12) 0.0795 1.0000 Uani . . . . . .
N1 N 0.1087(4) 0.34986(15) 0.6789(3) 0.0520 1.0000 Uani . . . . . .
N2 N 0.1475(5) 0.29006(15) 0.8576(3) 0.0572 1.0000 Uani . . . . . .
N3 N -0.1853(5) 0.34943(16) 0.9650(3) 0.0585 1.0000 Uani . . . . . .
N4 N 0.0651(4) 0.40966(15) 0.9126(3) 0.0529 1.0000 Uani . . . . . .
N5 N -0.1986(6) 0.2736(2) 0.7574(4) 0.0778 1.0000 Uani . . . . . .
N6 N -0.2399(6) 0.4039(2) 0.7322(3) 0.0759 1.0000 Uani . . . . . .
N7 N -0.9293(8) 0.5200(3) 0.6554(5) 0.1072 1.0000 Uani . . . . . .
C1 C 0.0932(6) 0.3841(2) 0.5952(4) 0.0618 1.0000 Uani . . . . . .
C2 C 0.1998(7) 0.3855(2) 0.5160(4) 0.0722 1.0000 Uani . . . . . .
C3 C 0.3284(8) 0.3496(3) 0.5234(5) 0.0860 1.0000 Uani . . . . . .
C4 C 0.3487(7) 0.3150(3) 0.6099(5) 0.0810 1.0000 Uani . . . . . .
C5 C 0.2369(5) 0.31557(19) 0.6867(4) 0.0547 1.0000 Uani . . . . . .
C6 C 0.2499(5) 0.27948(18) 0.7819(4) 0.0531 1.0000 Uani . . . . . .
C7 C 0.3600(6) 0.2364(2) 0.7936(5) 0.0711 1.0000 Uani . . . . . .
C8 C 0.3667(7) 0.2060(2) 0.8848(5) 0.0803 1.0000 Uani . . . . . .
C9 C 0.2669(7) 0.2180(2) 0.9632(5) 0.0760 1.0000 Uani . . . . . .
C10 C 0.1577(7) 0.2601(2) 0.9469(4) 0.0682 1.0000 Uani . . . . . .
C11 C -0.3220(7) 0.3216(3) 0.9817(5) 0.0789 1.0000 Uani . . . . . .
C12 C -0.4085(8) 0.3300(3) 1.0703(5) 0.0910 1.0000 Uani . . . . . .
C13 C -0.3524(8) 0.3673(3) 1.1444(5) 0.0894 1.0000 Uani . . . . . .
C14 C -0.2110(7) 0.3957(3) 1.1289(4) 0.0758 1.0000 Uani . . . . . .
C15 C -0.1317(5) 0.38624(18) 1.0366(3) 0.0543 1.0000 Uani . . . . . .
C16 C 0.0190(5) 0.41658(18) 1.0115(3) 0.0521 1.0000 Uani . . . . . .
C17 C 0.1046(7) 0.4497(2) 1.0864(4) 0.0663 1.0000 Uani . . . . . .
C18 C 0.2403(7) 0.4765(3) 1.0547(5) 0.0766 1.0000 Uani . . . . . .
C19 C 0.2874(7) 0.4702(3) 0.9529(5) 0.0786 1.0000 Uani . . . . . .
C20 C 0.1979(6) 0.4367(2) 0.8847(4) 0.0655 1.0000 Uani . . . . . .
C21 C -0.2283(6) 0.2290(3) 0.7431(4) 0.0626 1.0000 Uani . . . . . .
C22 C -0.3326(7) 0.4364(2) 0.7067(4) 0.0713 1.0000 Uani . . . . . .
C23 C -0.8255(7) 0.5371(2) 0.6081(4) 0.0736 1.0000 Uani . . . . . .
H32 H -0.1666 0.4235 1.1830 0.0923 1.0000 Uiso . . . . . .
H33 H -0.4124 0.3744 1.2106 0.1095 1.0000 Uiso . . . . . .
H34 H -0.5111 0.3082 1.0806 0.1126 1.0000 Uiso . . . . . .
H35 H -0.3633 0.2936 0.9268 0.0967 1.0000 Uiso . . . . . .
H41 H 0.2322 0.4322 0.8101 0.0795 1.0000 Uiso . . . . . .
H42 H 0.3869 0.4894 0.9292 0.0935 1.0000 Uiso . . . . . .
H43 H 0.3045 0.5010 1.1065 0.0914 1.0000 Uiso . . . . . .
H44 H 0.0678 0.4538 1.1612 0.0797 1.0000 Uiso . . . . . .
H21 H 0.0821 0.2686 1.0045 0.0822 1.0000 Uiso . . . . . .
H22 H 0.2725 0.1964 1.0318 0.0915 1.0000 Uiso . . . . . .
H23 H 0.4455 0.1744 0.8936 0.0964 1.0000 Uiso . . . . . .
H24 H 0.4338 0.2278 0.7349 0.0852 1.0000 Uiso . . . . . .
H12 H 0.4456 0.2894 0.6180 0.0981 1.0000 Uiso . . . . . .
H13 H 0.4078 0.3485 0.4659 0.1046 1.0000 Uiso . . . . . .
H14 H 0.1839 0.4119 0.4546 0.0876 1.0000 Uiso . . . . . .
H15 H -0.0026 0.4099 0.5908 0.0744 1.0000 Uiso . . . . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . S3 2_466 2.3273(15) yes
Pt1 . S2 2_466 2.2981(17) yes
Pt1 . S2 . 2.2981(17) yes
Pt1 . S3 . 2.3273(15) yes
Mn1 . N1 . 2.254(4) yes
Mn1 . N2 . 2.277(4) yes
Mn1 . N3 . 2.253(4) yes
Mn1 . N4 . 2.265(4) yes
Mn1 . N5 . 2.149(5) yes
Mn1 . N6 . 2.187(4) yes
S1 . C21 . 1.626(6) yes
S2 . C22 . 1.661(6) yes
S3 . C23 . 1.667(7) yes
N1 . C1 . 1.342(6) yes
N1 . C5 . 1.346(6) yes
N2 . C6 . 1.339(6) yes
N2 . C10 . 1.337(6) yes
N3 . C11 . 1.344(6) yes
N3 . C15 . 1.327(6) yes
N4 . C16 . 1.334(5) yes
N4 . C20 . 1.345(6) yes
N5 . C21 . 1.133(7) yes
N6 . C22 . 1.133(6) yes
N7 . C23 . 1.153(8) yes
C1 . C2 . 1.372(7) yes
C1 . H15 . 1.010 no
C2 . C3 . 1.373(9) yes
C2 . H14 . 1.008 no
C3 . C4 . 1.379(9) yes
C3 . H13 . 1.008 no
C4 . C5 . 1.378(7) yes
C4 . H12 . 1.014 no
C5 . C6 . 1.485(6) yes
C6 . C7 . 1.392(6) yes
C7 . C8 . 1.365(8) yes
C7 . H24 . 1.009 no
C8 . C9 . 1.357(8) yes
C8 . H23 . 1.010 no
C9 . C10 . 1.374(7) yes
C9 . H22 . 1.008 no
C10 . H21 . 1.008 no
C11 . C12 . 1.377(8) yes
C11 . H35 . 1.014 no
C12 . C13 . 1.362(9) yes
C12 . H34 . 1.014 no
C13 . C14 . 1.380(9) yes
C13 . H33 . 1.011 no
C14 . C15 . 1.388(7) yes
C14 . H32 . 1.012 no
C15 . C16 . 1.498(6) yes
C16 . C17 . 1.394(6) yes
C17 . C18 . 1.378(8) yes
C17 . H44 . 1.011 no
C18 . C19 . 1.370(8) yes
C18 . H43 . 1.006 no
C19 . C20 . 1.363(7) yes
C19 . H42 . 1.008 no
C20 . H41 . 1.003 no
