# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
data_publg271
#TrackingRef 'G271-PublAchive.cif'


_audit_creation_date             2011-02-04T10:52:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C30 H22 Cl2 N2 O4 Pt'
_chemical_formula_weight         740.49

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9226(4)
_cell_length_b                   9.2809(8)
_cell_length_c                   11.0038(9)
_cell_angle_alpha                85.511(7)
_cell_angle_beta                 87.997(6)
_cell_angle_gamma                77.091(7)
_cell_volume                     686.88(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             360

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    11.669
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_T_max  1.0618

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_number            2143
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.03
_diffrn_reflns_theta_max         62.45
_diffrn_reflns_theta_full        62.45
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_reflns_number_total             2143
_reflns_number_gt                2068
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0385P)²+2.2388P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2143
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.783
_refine_diff_density_rms         0.168

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0 0.5 0.5 0.02284(15) Uani 1 2 d S . .
C11 C -0.0573(9) 0.8897(6) 0.2978(5) 0.0249(13) Uani 1 1 d . . .
C12 C -0.2187(9) 0.8318(7) 0.3343(5) 0.0263(14) Uani 1 1 d . . .
H12 H -0.2073 0.7276 0.3422 0.032 Uiso 1 1 calc R . .
C13 C -0.3981(10) 0.9274(7) 0.3593(6) 0.0310(15) Uani 1 1 d . . .
H13 H -0.5097 0.8881 0.3847 0.037 Uiso 1 1 calc R . .
C14 C -0.4160(10) 1.0790(7) 0.3478(5) 0.0300(15) Uani 1 1 d . . .
H14 H -0.5395 1.1433 0.3651 0.036 Uiso 1 1 calc R . .
C15 C -0.2560(10) 1.1366(7) 0.3114(5) 0.0281(14) Uani 1 1 d . . .
H15 H -0.2689 1.241 0.3039 0.034 Uiso 1 1 calc R . .
C16 C -0.0752(10) 1.0438(7) 0.2852(6) 0.0303(14) Uani 1 1 d . . .
H16 H 0.0353 1.0841 0.2591 0.036 Uiso 1 1 calc R . .
C2 C 0.1339(9) 0.7922(6) 0.2645(5) 0.0220(13) Uani 1 1 d . . .
C3 C 0.2435(9) 0.6784(6) 0.3342(5) 0.0208(12) Uani 1 1 d . . .
C4 C 0.4309(9) 0.5913(6) 0.2916(5) 0.0227(13) Uani 1 1 d . . .
C10 C 0.4906(9) 0.6354(7) 0.1681(5) 0.0262(14) Uani 1 1 d . . .
C9 C 0.3734(9) 0.7565(7) 0.1037(5) 0.0266(14) Uani 1 1 d . . .
C5 C 0.6688(10) 0.5636(7) 0.1121(6) 0.0311(15) Uani 1 1 d . . .
H5 H 0.753 0.4813 0.1542 0.037 Uiso 1 1 calc R . .
C6 C 0.7206(10) 0.6112(8) -0.0011(6) 0.0384(17) Uani 1 1 d . . .
H6 H 0.84 0.5608 -0.0382 0.046 Uiso 1 1 calc R . .
C7 C 0.6008(11) 0.7337(8) -0.0642(6) 0.0416(18) Uani 1 1 d . . .
H7 H 0.6401 0.7661 -0.1434 0.05 Uiso 1 1 calc R . .
C8 C 0.4266(10) 0.8075(8) -0.0124(6) 0.0353(16) Uani 1 1 d . . .
H8 H 0.3447 0.891 -0.0546 0.042 Uiso 1 1 calc R . .
Cl1 Cl 0.0928(2) 0.37542(15) 0.32746(12) 0.0273(3) Uani 1 1 d . . .
N3 N 0.1871(7) 0.6423(5) 0.4584(4) 0.0237(11) Uani 1 1 d . . .
H3B H 0.13 0.7304 0.4912 0.028 Uiso 1 1 calc R . .
H3A H 0.3025 0.6037 0.4999 0.028 Uiso 1 1 calc R . .
O1 O 0.1973(6) 0.8333(4) 0.1508(3) 0.0266(9) Uani 1 1 d . . .
O4 O 0.5338(6) 0.4915(4) 0.3566(3) 0.0257(9) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N3 2.064(5) 2_566 ?
Pt1 N3 2.064(5) . ?
Pt1 Cl1 2.2980(14) . ?
Pt1 Cl1 2.2980(14) 2_566 ?
C11 C12 1.379(9) . ?
C11 C16 1.405(8) . ?
C11 C2 1.479(8) . ?
C12 C13 1.388(9) . ?
C13 C14 1.380(9) . ?
C14 C15 1.369(9) . ?
C15 C16 1.386(9) . ?
C2 C3 1.355(8) . ?
C2 O1 1.366(7) . ?
C3 N3 1.443(7) . ?
C3 C4 1.451(8) . ?
C4 O4 1.231(7) . ?
C4 C10 1.460(8) . ?
C10 C9 1.390(8) . ?
C10 C5 1.410(9) . ?
C9 O1 1.374(7) . ?
C9 C8 1.394(9) . ?
C5 C6 1.352(9) . ?
C6 C7 1.399(10) . ?
C7 C8 1.376(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pt1 N3 180.00(17) 2_566 . ?
N3 Pt1 Cl1 87.32(13) 2_566 . ?
N3 Pt1 Cl1 92.68(13) . . ?
N3 Pt1 Cl1 92.68(13) 2_566 2_566 ?
N3 Pt1 Cl1 87.32(13) . 2_566 ?
Cl1 Pt1 Cl1 180.00(3) . 2_566 ?
C12 C11 C16 120.2(6) . . ?
C12 C11 C2 121.1(5) . . ?
C16 C11 C2 118.6(6) . . ?
C11 C12 C13 119.3(6) . . ?
C14 C13 C12 120.7(6) . . ?
C15 C14 C13 120.1(6) . . ?
C14 C15 C16 120.5(6) . . ?
C15 C16 C11 119.2(6) . . ?
C3 C2 O1 121.4(5) . . ?
C3 C2 C11 127.3(5) . . ?
O1 C2 C11 111.2(5) . . ?
C2 C3 N3 122.0(5) . . ?
C2 C3 C4 122.2(5) . . ?
N3 C3 C4 115.7(5) . . ?
O4 C4 C3 122.1(5) . . ?
O4 C4 C10 123.0(5) . . ?
C3 C4 C10 114.8(5) . . ?
C9 C10 C5 117.7(5) . . ?
C9 C10 C4 119.6(5) . . ?
C5 C10 C4 122.6(5) . . ?
O1 C9 C10 121.9(5) . . ?
O1 C9 C8 115.8(5) . . ?
C10 C9 C8 122.3(6) . . ?
C6 C5 C10 120.5(6) . . ?
C5 C6 C7 120.9(6) . . ?
C8 C7 C6 120.5(6) . . ?
C7 C8 C9 118.2(6) . . ?
C3 N3 Pt1 121.7(4) . . ?
C2 O1 C9 120.0(4) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C11 C12 C13 -0.5(9) . . . . ?
C2 C11 C12 C13 -177.1(5) . . . . ?
C11 C12 C13 C14 0.1(9) . . . . ?
C12 C13 C14 C15 0.0(9) . . . . ?
C13 C14 C15 C16 0.3(9) . . . . ?
C14 C15 C16 C11 -0.7(9) . . . . ?
C12 C11 C16 C15 0.8(9) . . . . ?
C2 C11 C16 C15 177.4(5) . . . . ?
C12 C11 C2 C3 -56.5(8) . . . . ?
C16 C11 C2 C3 126.8(6) . . . . ?
C12 C11 C2 O1 125.6(6) . . . . ?
C16 C11 C2 O1 -51.1(7) . . . . ?
O1 C2 C3 N3 174.3(5) . . . . ?
C11 C2 C3 N3 -3.4(9) . . . . ?
O1 C2 C3 C4 -1.7(9) . . . . ?
C11 C2 C3 C4 -179.4(5) . . . . ?
C2 C3 C4 O4 177.3(6) . . . . ?
N3 C3 C4 O4 1.1(8) . . . . ?
C2 C3 C4 C10 -0.4(8) . . . . ?
N3 C3 C4 C10 -176.6(5) . . . . ?
O4 C4 C10 C9 -175.2(6) . . . . ?
C3 C4 C10 C9 2.5(8) . . . . ?
O4 C4 C10 C5 2.0(9) . . . . ?
C3 C4 C10 C5 179.7(6) . . . . ?
C5 C10 C9 O1 180.0(5) . . . . ?
C4 C10 C9 O1 -2.7(9) . . . . ?
C5 C10 C9 C8 0.0(9) . . . . ?
C4 C10 C9 C8 177.4(6) . . . . ?
C9 C10 C5 C6 -0.8(10) . . . . ?
C4 C10 C5 C6 -178.0(6) . . . . ?
C10 C5 C6 C7 1.0(11) . . . . ?
C5 C6 C7 C8 -0.5(12) . . . . ?
C6 C7 C8 C9 -0.2(11) . . . . ?
O1 C9 C8 C7 -179.5(6) . . . . ?
C10 C9 C8 C7 0.5(10) . . . . ?
C2 C3 N3 Pt1 88.0(6) . . . . ?
C4 C3 N3 Pt1 -95.8(5) . . . . ?
Cl1 Pt1 N3 C3 27.3(4) . . . . ?
Cl1 Pt1 N3 C3 -152.7(4) 2_566 . . . ?
C3 C2 O1 C9 1.6(8) . . . . ?
C11 C2 O1 C9 179.6(5) . . . . ?
C10 C9 O1 C2 0.7(8) . . . . ?
C8 C9 O1 C2 -179.4(5) . . . . ?

# END of CIF


_database_code_depnum_ccdc_archive 'CCDC 811964'
