# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'William Connick'
_publ_contact_author_email       BILL.CONNICK@UC.EDU

_publ_section_title              
;
Solid-State Materials for Anion Sensing in
Aqueous Solution: Highly Selective Colorimetric and
Luminescence-Based Detection of Perchlorate Using a Platinum(II) Salt
;
loop_
_publ_author_name
'W Connick'
'Robert Hart'
'Whitney Howard'
'Necati Kaval'
'Jeanette A. Krause'
'Stephen D. Taylor'

# Attachment 'anion_sensing_single_crystal-CC.cif'

#################################################################
#
#TITLE: Solid-State Materials for Anion Sensing in Aqueous
# Solution: Highly Selective Colorimetric and
# Luminescence-Based Detection of Perchlorate Using
# a Platinum(II) Salt
#
#AUTHORS: Stephen Taylor, Whitney Howard, Necati Kaval,
# Robert T. Hart, Jeanette A. Krause, William B. Connick
#
#
#Data below is for SINGLE CRYSTAL X-RAY CRYSTALLOGRAPY analyses
#of [(tpy)PtCl]PF6 (denoted 1.PF6 in the manuscript) and
#[(tpy)PtCl]ClO4.H2O (denoted as 1.ClO4.H2O in the manuscript)
#
#################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 753791'
#TrackingRef 'anion_sensing_single_crystal-CC.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H11 N3 Cl Pt, P F6'
_chemical_formula_sum            'C15 H11 Cl F6 N3 P Pt'
_chemical_formula_weight         608.78

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.87180(10)
_cell_length_b                   9.9804(2)
_cell_length_c                   13.7574(2)
_cell_angle_alpha                69.9930(10)
_cell_angle_beta                 76.9760(10)
_cell_angle_gamma                74.5990(10)
_cell_volume                     845.28(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5479
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      67.13

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    18.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2348
_exptl_absorpt_correction_T_max  0.8363
_exptl_absorpt_process_details   'SADABS v2008/1 (Sheldrick)'

_exptl_special_details           
;
A suitable crystal was mounted in a Cryo-loop with paratone-N
and transferred immediately to the goniostat bathed in a cold
stream.

The decay correction was applied simultaneously with the
absorption correction in SADABS. No formal measure
of the extent of decay is printed out by this program.
The final unit cell is obtained from the refinement of
the XYZ weighted centroids of reflections above 20 \s(I).
Note that the absorption correction parameters Tmin and Tmax
also reflect beam corrections, etc. As a result, the numerical
values for Tmin and Tmax may differ from expected values based
solely on absorption effects and crystal size.
;

_publ_section_acknowledgements   
;
Funding for the SMART6000 diffractometer through NSF-MRI grant
CHE-0215950 is gratefully acknowledged.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART6000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 0.83
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6957
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         67.54
_reflns_number_total             2870
_reflns_number_gt                2671
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Bruker SMART v5.632'
_computing_cell_refinement       'Bruker SAINT v7.46A'
_computing_data_reduction        'Bruker SAINT v7.46A'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted
R-factor wR and goodness of fit S are based on F^2^, conventional
R-factors R are based on F, with F set to zero for negative F^2^.
The threshold expression of F^2^ > 2sigma(F^2^) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F^2^ are
statistically about twice as large as those based on F, and R-factors
based on ALL data will be even larger.

Four of the F-atoms on the PF~6~ counterion are disordered. The
occupancy of the major conformer is in the 78-86% range. The major
conformer was refined anisotropically while the minor conformer was
refined isotropically.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2870
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pt Pt 0.22658(2) 0.441688(18) 0.042746(13) 0.02041(9) Uani 1 1 d . . .
Cl1 Cl 0.26382(17) 0.22607(11) 0.00689(9) 0.0286(2) Uani 1 1 d . . .
N1 N 0.2940(6) 0.5698(4) -0.1042(3) 0.0236(8) Uani 1 1 d . . .
N2 N 0.1992(6) 0.6231(4) 0.0734(3) 0.0232(8) Uani 1 1 d . . .
N3 N 0.1569(6) 0.3692(4) 0.2003(3) 0.0247(8) Uani 1 1 d . . .
C1 C 0.3440(7) 0.5320(5) -0.1931(4) 0.0279(10) Uani 1 1 d . . .
H1 H 0.3505 0.4342 -0.1895 0.034 Uiso 1 1 calc R . .
C2 C 0.3861(8) 0.6322(6) -0.2897(4) 0.0349(12) Uani 1 1 d . . .
H2 H 0.4218 0.6033 -0.3515 0.042 Uiso 1 1 calc R . .
C3 C 0.3756(8) 0.7736(6) -0.2949(4) 0.0361(12) Uani 1 1 d . . .
H3 H 0.4027 0.8435 -0.3608 0.043 Uiso 1 1 calc R . .
C4 C 0.3256(7) 0.8148(5) -0.2043(4) 0.0316(11) Uani 1 1 d . . .
H4 H 0.3167 0.9125 -0.2069 0.038 Uiso 1 1 calc R . .
C5 C 0.2890(6) 0.7092(5) -0.1100(4) 0.0248(9) Uani 1 1 d . . .
C6 C 0.2364(7) 0.7404(5) -0.0078(4) 0.0254(10) Uani 1 1 d . . .
C7 C 0.2234(7) 0.8689(5) 0.0135(4) 0.0319(11) Uani 1 1 d . . .
H7 H 0.2513 0.9535 -0.0413 0.038 Uiso 1 1 calc R . .
C8 C 0.1690(8) 0.8715(6) 0.1161(4) 0.0369(12) Uani 1 1 d . . .
H8 H 0.1603 0.9588 0.1316 0.044 Uiso 1 1 calc R . .
C9 C 0.1268(8) 0.7488(6) 0.1968(4) 0.0351(11) Uani 1 1 d . . .
H9 H 0.0857 0.7526 0.2667 0.042 Uiso 1 1 calc R . .
C10 C 0.1454(7) 0.6226(5) 0.1742(4) 0.0267(10) Uani 1 1 d . . .
C11 C 0.1202(7) 0.4777(5) 0.2470(4) 0.0263(10) Uani 1 1 d . . .
C12 C 0.0714(8) 0.4465(6) 0.3544(4) 0.0361(12) Uani 1 1 d . . .
H12 H 0.0444 0.5216 0.3863 0.043 Uiso 1 1 calc R . .
C13 C 0.0621(9) 0.3055(6) 0.4149(4) 0.0401(13) Uani 1 1 d . . .
H13 H 0.0273 0.2830 0.4887 0.048 Uiso 1 1 calc R . .
C14 C 0.1033(8) 0.1984(6) 0.3682(4) 0.0381(12) Uani 1 1 d . . .
H14 H 0.1002 0.1007 0.4098 0.046 Uiso 1 1 calc R . .
C15 C 0.1497(7) 0.2317(5) 0.2605(4) 0.0299(10) Uani 1 1 d . . .
H15 H 0.1767 0.1566 0.2286 0.036 Uiso 1 1 calc R . .
P1 P 0.5183(2) 0.78053(14) 0.37460(10) 0.0319(3) Uani 1 1 d . . .
F1 F 0.4124(7) 0.9109(4) 0.2866(3) 0.0644(11) Uani 1 1 d . A .
F2 F 0.6258(6) 0.6501(4) 0.4640(3) 0.0618(10) Uani 1 1 d . A .
F3A F 0.6841(10) 0.8699(5) 0.3676(4) 0.0714(16) Uani 0.82 1 d P A 1
F4A F 0.6641(9) 0.7127(6) 0.2902(4) 0.0774(15) Uani 0.86 1 d P A 1
F5A F 0.3607(9) 0.6848(6) 0.3819(5) 0.0701(17) Uani 0.78 1 d P A 1
F6A F 0.3736(11) 0.8417(8) 0.4627(4) 0.099(2) Uani 0.83 1 d P A 1
F3B F 0.512(5) 0.911(3) 0.418(2) 0.072(6) Uiso 0.18 1 d P A 2
F4B F 0.723(5) 0.803(4) 0.313(3) 0.079(9) Uiso 0.14 1 d P A 2
F5B F 0.489(4) 0.676(2) 0.3245(18) 0.070(5) Uiso 0.22 1 d P A 2
F6B F 0.320(6) 0.757(4) 0.432(3) 0.097(10) Uiso 0.17 1 d P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.01889(12) 0.01923(12) 0.02232(12) -0.00433(7) -0.00479(8) -0.00371(7)
Cl1 0.0289(6) 0.0227(5) 0.0364(6) -0.0111(4) -0.0061(5) -0.0051(4)
N1 0.0219(18) 0.0250(19) 0.0215(19) -0.0022(15) -0.0034(16) -0.0067(15)
N2 0.0200(18) 0.0238(19) 0.027(2) -0.0064(16) -0.0085(16) -0.0045(15)
N3 0.0243(19) 0.0235(19) 0.0232(19) -0.0034(15) -0.0048(17) -0.0034(15)
C1 0.023(2) 0.034(3) 0.028(2) -0.011(2) -0.003(2) -0.0057(19)
C2 0.031(3) 0.042(3) 0.027(3) -0.006(2) -0.006(2) -0.003(2)
C3 0.029(3) 0.039(3) 0.032(3) 0.004(2) -0.007(2) -0.010(2)
C4 0.026(2) 0.029(2) 0.033(3) 0.001(2) -0.006(2) -0.0077(19)
C5 0.013(2) 0.027(2) 0.030(2) 0.0022(18) -0.0066(19) -0.0096(17)
C6 0.017(2) 0.021(2) 0.034(3) -0.0042(19) -0.009(2) 0.0004(17)
C7 0.027(2) 0.022(2) 0.044(3) -0.004(2) -0.011(2) -0.0037(19)
C8 0.041(3) 0.027(3) 0.048(3) -0.016(2) -0.010(3) -0.007(2)
C9 0.037(3) 0.034(3) 0.038(3) -0.017(2) -0.012(2) 0.000(2)
C10 0.023(2) 0.026(2) 0.030(2) -0.0093(19) -0.006(2) -0.0004(18)
C11 0.021(2) 0.027(2) 0.030(2) -0.0067(19) -0.008(2) -0.0023(18)
C12 0.038(3) 0.043(3) 0.029(3) -0.012(2) -0.008(2) -0.007(2)
C13 0.040(3) 0.051(3) 0.025(3) -0.007(2) -0.002(2) -0.009(3)
C14 0.037(3) 0.039(3) 0.032(3) 0.002(2) -0.007(2) -0.010(2)
C15 0.031(3) 0.026(2) 0.031(3) -0.0013(19) -0.010(2) -0.0069(19)
P1 0.0383(7) 0.0286(6) 0.0258(6) -0.0059(5) -0.0037(6) -0.0059(5)
F1 0.091(3) 0.0395(19) 0.058(2) -0.0011(16) -0.038(2) -0.0006(19)
F2 0.075(3) 0.049(2) 0.055(2) 0.0060(17) -0.033(2) -0.0127(19)
F3A 0.104(4) 0.053(3) 0.068(3) 0.014(2) -0.048(3) -0.049(3)
F4A 0.086(4) 0.092(4) 0.056(3) -0.045(3) -0.004(3) 0.006(3)
F5A 0.065(3) 0.064(3) 0.080(4) 0.017(3) -0.038(3) -0.039(3)
F6A 0.098(5) 0.129(6) 0.044(3) -0.044(3) -0.005(3) 0.038(4)

_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
Pt N2 1.949(4) . ?
Pt N1 2.016(4) . ?
Pt N3 2.023(4) . ?
Pt Cl1 2.3058(10) . ?
N1 C1 1.346(6) . ?
N1 C5 1.357(6) . ?
N2 C6 1.349(6) . ?
N2 C10 1.350(6) . ?
N3 C15 1.346(6) . ?
N3 C11 1.381(6) . ?
C1 C2 1.386(7) . ?
C2 C3 1.371(8) . ?
C3 C4 1.387(8) . ?
C4 C5 1.384(7) . ?
C5 C6 1.489(7) . ?
C6 C7 1.386(7) . ?
C7 C8 1.383(8) . ?
C8 C9 1.389(8) . ?
C9 C10 1.365(7) . ?
C10 C11 1.479(7) . ?
C11 C12 1.383(7) . ?
C12 C13 1.377(8) . ?
C13 C14 1.365(8) . ?
C14 C15 1.384(7) . ?
P1 F6B 1.45(4) . ?
P1 F4B 1.50(4) . ?
P1 F5B 1.50(2) . ?
P1 F4A 1.570(5) . ?
P1 F6A 1.572(5) . ?
P1 F1 1.582(4) . ?
P1 F5A 1.591(5) . ?
P1 F3A 1.592(5) . ?
P1 F3B 1.59(3) . ?
P1 F2 1.599(4) . ?

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
N2 Pt N1 81.28(16) . . ?
N2 Pt N3 81.23(16) . . ?
N1 Pt N3 162.46(16) . . ?
N2 Pt Cl1 179.17(11) . . ?
N1 Pt Cl1 98.77(11) . . ?
N3 Pt Cl1 98.70(11) . . ?
C1 N1 C5 118.7(4) . . ?
C1 N1 Pt 127.7(3) . . ?
C5 N1 Pt 113.5(3) . . ?
C6 N2 C10 124.6(4) . . ?
C6 N2 Pt 117.5(3) . . ?
C10 N2 Pt 117.9(3) . . ?
C15 N3 C11 119.5(4) . . ?
C15 N3 Pt 127.5(3) . . ?
C11 N3 Pt 113.0(3) . . ?
N1 C1 C2 121.7(5) . . ?
C3 C2 C1 119.1(5) . . ?
C2 C3 C4 120.2(5) . . ?
C5 C4 C3 118.0(5) . . ?
N1 C5 C4 122.2(5) . . ?
N1 C5 C6 115.0(4) . . ?
C4 C5 C6 122.7(5) . . ?
N2 C6 C7 118.0(4) . . ?
N2 C6 C5 112.6(4) . . ?
C7 C6 C5 129.4(4) . . ?
C8 C7 C6 118.7(5) . . ?
C7 C8 C9 121.2(5) . . ?
C10 C9 C8 119.0(5) . . ?
N2 C10 C9 118.5(5) . . ?
N2 C10 C11 112.9(4) . . ?
C9 C10 C11 128.6(5) . . ?
N3 C11 C12 120.4(5) . . ?
N3 C11 C10 114.9(4) . . ?
C12 C11 C10 124.6(5) . . ?
C13 C12 C11 119.4(5) . . ?
C14 C13 C12 119.7(5) . . ?
C13 C14 C15 120.2(5) . . ?
N3 C15 C14 120.8(5) . . ?
F6B P1 F4B 178(2) . . ?
F6B P1 F5B 81.7(19) . . ?
F4B P1 F5B 96.6(18) . . ?
F6B P1 F4A 131.1(18) . . ?
F4B P1 F6A 133.8(16) . . ?
F5B P1 F6A 129.6(10) . . ?
F4A P1 F6A 177.5(4) . . ?
F6B P1 F1 90.1(14) . . ?
F4B P1 F1 89.3(14) . . ?
F5B P1 F1 88.8(8) . . ?
F4A P1 F1 91.1(3) . . ?
F6A P1 F1 91.2(3) . . ?
F4B P1 F5A 136.1(16) . . ?
F4A P1 F5A 88.9(4) . . ?
F6A P1 F5A 90.0(4) . . ?
F1 P1 F5A 91.1(2) . . ?
F6B P1 F3A 139.5(18) . . ?
F5B P1 F3A 138.7(11) . . ?
F4A P1 F3A 89.3(3) . . ?
F6A P1 F3A 91.7(4) . . ?
F1 P1 F3A 90.9(2) . . ?
F5A P1 F3A 177.4(3) . . ?
F6B P1 F3B 93(2) . . ?
F4B P1 F3B 88.1(19) . . ?
F5B P1 F3B 169.1(13) . . ?
F4A P1 F3B 134.9(12) . . ?
F1 P1 F3B 81.3(10) . . ?
F5A P1 F3B 135.2(12) . . ?
F6B P1 F2 90.1(14) . . ?
F4B P1 F2 90.6(14) . . ?
F5B P1 F2 91.8(8) . . ?
F4A P1 F2 89.3(3) . . ?
F6A P1 F2 88.5(3) . . ?
F1 P1 F2 179.3(2) . . ?
F5A P1 F2 89.5(2) . . ?
F3A P1 F2 88.6(2) . . ?
F3B P1 F2 98.0(10) . . ?

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
N2 Pt N1 C1 179.4(4) . . . . ?
N3 Pt N1 C1 175.2(4) . . . . ?
Cl1 Pt N1 C1 0.2(4) . . . . ?
N2 Pt N1 C5 0.3(3) . . . . ?
N3 Pt N1 C5 -3.9(7) . . . . ?
Cl1 Pt N1 C5 -178.9(3) . . . . ?
N1 Pt N2 C6 -0.9(3) . . . . ?
N3 Pt N2 C6 177.8(3) . . . . ?
Cl1 Pt N2 C6 93(8) . . . . ?
N1 Pt N2 C10 179.4(4) . . . . ?
N3 Pt N2 C10 -1.9(3) . . . . ?
Cl1 Pt N2 C10 -87(8) . . . . ?
N2 Pt N3 C15 -175.8(4) . . . . ?
N1 Pt N3 C15 -171.6(4) . . . . ?
Cl1 Pt N3 C15 3.4(4) . . . . ?
N2 Pt N3 C11 2.0(3) . . . . ?
N1 Pt N3 C11 6.2(7) . . . . ?
Cl1 Pt N3 C11 -178.8(3) . . . . ?
C5 N1 C1 C2 -1.3(7) . . . . ?
Pt N1 C1 C2 179.7(4) . . . . ?
N1 C1 C2 C3 -0.3(7) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C1 N1 C5 C4 2.6(7) . . . . ?
Pt N1 C5 C4 -178.3(3) . . . . ?
C1 N1 C5 C6 -178.8(4) . . . . ?
Pt N1 C5 C6 0.3(5) . . . . ?
C3 C4 C5 N1 -2.2(7) . . . . ?
C3 C4 C5 C6 179.3(4) . . . . ?
C10 N2 C6 C7 1.6(7) . . . . ?
Pt N2 C6 C7 -178.1(3) . . . . ?
C10 N2 C6 C5 -179.0(4) . . . . ?
Pt N2 C6 C5 1.3(5) . . . . ?
N1 C5 C6 N2 -1.0(5) . . . . ?
C4 C5 C6 N2 177.5(4) . . . . ?
N1 C5 C6 C7 178.3(4) . . . . ?
C4 C5 C6 C7 -3.2(7) . . . . ?
N2 C6 C7 C8 -1.3(7) . . . . ?
C5 C6 C7 C8 179.3(5) . . . . ?
C6 C7 C8 C9 -0.3(8) . . . . ?
C7 C8 C9 C10 1.9(8) . . . . ?
C6 N2 C10 C9 0.0(7) . . . . ?
Pt N2 C10 C9 179.6(4) . . . . ?
C6 N2 C10 C11 -178.3(4) . . . . ?
Pt N2 C10 C11 1.4(5) . . . . ?
C8 C9 C10 N2 -1.7(7) . . . . ?
C8 C9 C10 C11 176.3(5) . . . . ?
C15 N3 C11 C12 -1.6(7) . . . . ?
Pt N3 C11 C12 -179.7(4) . . . . ?
C15 N3 C11 C10 176.1(4) . . . . ?
Pt N3 C11 C10 -1.9(5) . . . . ?
N2 C10 C11 N3 0.5(6) . . . . ?
C9 C10 C11 N3 -177.6(5) . . . . ?
N2 C10 C11 C12 178.1(5) . . . . ?
C9 C10 C11 C12 0.1(8) . . . . ?
N3 C11 C12 C13 0.9(8) . . . . ?
C10 C11 C12 C13 -176.7(5) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
C12 C13 C14 C15 -1.5(9) . . . . ?
C11 N3 C15 C14 0.9(7) . . . . ?
Pt N3 C15 C14 178.6(4) . . . . ?
C13 C14 C15 N3 0.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.939
_diffrn_reflns_theta_full        67.54
_diffrn_measured_fraction_theta_full 0.939
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.139

# eof single crystal data_1.PF~6~ =======================================

data_5
_database_code_depnum_ccdc_archive 'CCDC 753792'
#TrackingRef 'anion_sensing_single_crystal-CC.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H11 N3 Cl Pt, Cl O4, H2 O'
_chemical_formula_sum            'C15 H13 Cl2 N3 O5 Pt'
_chemical_formula_weight         581.27

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.6281(2)
_cell_length_b                   10.2133(3)
_cell_length_c                   13.3506(4)
_cell_angle_alpha                104.376(1)
_cell_angle_beta                 103.628(1)
_cell_angle_gamma                90.548(2)
_cell_volume                     848.59(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4245
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      67.35

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    18.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5339
_exptl_absorpt_correction_T_max  0.6963
_exptl_absorpt_process_details   'SADABS v2.10 (Sheldrick)'

_exptl_special_details           
;
A suitable crystal was mounted in a Cryo-loop with paratone-N
and transferred immediately to the goniostat bathed in a cold
stream.

The decay correction was applied simultaneously with the
absorption correction in SADABS. No formal measure
of the extent of decay is printed out by this program.
The final unit cell is obtained from the refinement of
the XYZ weighted centroids of reflections above 20 \s(I).
Note that the absorption correction parameters Tmin and Tmax
also reflect beam corrections, etc. As a result, the numerical
values for Tmin and Tmax may differ from expected values based
solely on absorption effects and crystal size.
;

_publ_section_acknowledgements   
;
Funding for the SMART6000 diffractometer through NSF-MRI grant
CHE-0215950 is gratefully acknowledged.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART6000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6610
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         67.47
_reflns_number_total             2853
_reflns_number_gt                2578
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Bruker SMART v5.632'
_computing_cell_refinement       'Bruker SAINT v6.45A'
_computing_data_reduction        'Bruker SAINT v6.45A'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted
R-factor wR and goodness of fit S are based on F^2^, conventional
R-factors R are based on F, with F set to zero for negative F^2^.
The threshold expression of F^2^ > 2sigma(F^2^) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F^2^ are
statistically about twice as large as those based on F, and R-factors
based on ALL data will be even larger.

The hydrogens on the water molecule were located from the difference
map however at distances of approx. 1.05\%A. The O-H distance was
adjusted closer to the accepted value of 0.90\%A.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2853
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pt Pt 0.75482(4) 0.50606(3) 0.51526(2) 0.02206(12) Uani 1 1 d . . .
Cl1 Cl 0.7438(3) 0.71968(16) 0.48578(13) 0.0285(4) Uani 1 1 d . . .
N1 N 0.8022(9) 0.5604(6) 0.6765(4) 0.0253(12) Uani 1 1 d . . .
N2 N 0.7654(9) 0.3264(6) 0.5400(5) 0.0244(12) Uani 1 1 d . . .
N3 N 0.7104(9) 0.3923(6) 0.3615(4) 0.0257(13) Uani 1 1 d . . .
C1 C 0.8195(11) 0.6847(7) 0.7417(6) 0.0301(16) Uani 1 1 d . . .
H1 H 0.8136 0.7609 0.7125 0.036 Uiso 1 1 calc R . .
C2 C 0.8457(12) 0.7053(8) 0.8502(6) 0.0335(17) Uani 1 1 d . . .
H2 H 0.8560 0.7946 0.8949 0.040 Uiso 1 1 calc R . .
C3 C 0.8570(12) 0.5963(8) 0.8933(6) 0.0379(18) Uani 1 1 d . . .
H3 H 0.8761 0.6097 0.9680 0.045 Uiso 1 1 calc R . .
C4 C 0.8402(12) 0.4660(8) 0.8273(6) 0.0373(18) Uani 1 1 d . . .
H4 H 0.8448 0.3896 0.8561 0.045 Uiso 1 1 calc R . .
C5 C 0.8168(11) 0.4488(7) 0.7188(6) 0.0269(15) Uani 1 1 d . . .
C6 C 0.7934(11) 0.3168(7) 0.6411(6) 0.0274(15) Uani 1 1 d . . .
C7 C 0.8051(12) 0.1899(7) 0.6604(6) 0.0326(17) Uani 1 1 d . . .
H7 H 0.8320 0.1805 0.7313 0.039 Uiso 1 1 calc R . .
C8 C 0.7766(12) 0.0759(7) 0.5743(6) 0.0345(17) Uani 1 1 d . . .
H8 H 0.7787 -0.0120 0.5863 0.041 Uiso 1 1 calc R . .
C9 C 0.7449(10) 0.0901(7) 0.4701(6) 0.0264(15) Uani 1 1 d . . .
H9 H 0.7287 0.0128 0.4113 0.032 Uiso 1 1 calc R . .
C10 C 0.7380(11) 0.2184(7) 0.4548(6) 0.0270(15) Uani 1 1 d . . .
C11 C 0.7096(11) 0.2591(7) 0.3530(5) 0.0270(15) Uani 1 1 d . . .
C12 C 0.6843(11) 0.1668(8) 0.2544(6) 0.0351(17) Uani 1 1 d . . .
H12 H 0.6860 0.0723 0.2490 0.042 Uiso 1 1 calc R . .
C13 C 0.6566(12) 0.2145(8) 0.1644(6) 0.0365(18) Uani 1 1 d . . .
H13 H 0.6366 0.1527 0.0961 0.044 Uiso 1 1 calc R . .
C14 C 0.6579(11) 0.3526(8) 0.1738(6) 0.0320(17) Uani 1 1 d . . .
H14 H 0.6412 0.3865 0.1125 0.038 Uiso 1 1 calc R . .
C15 C 0.6841(11) 0.4410(8) 0.2742(6) 0.0301(16) Uani 1 1 d . . .
H15 H 0.6835 0.5359 0.2816 0.036 Uiso 1 1 calc R . .
Cl2 Cl 0.4058(3) 0.22771(18) 0.86820(13) 0.0343(4) Uani 1 1 d . . .
O1 O 0.3043(10) 0.1448(6) 0.9169(5) 0.0541(16) Uani 1 1 d . . .
O2 O 0.3684(12) 0.1699(7) 0.7564(4) 0.0614(19) Uani 1 1 d . . .
O3 O 0.3400(13) 0.3608(7) 0.8902(6) 0.072(2) Uani 1 1 d . . .
O4 O 0.6241(11) 0.2348(8) 0.9159(5) 0.0663(19) Uani 1 1 d . . .
O5 O 0.8816(13) 0.0106(8) 0.8455(7) 0.084(2) Uani 1 1 d . . .
H51 H 0.9990 0.0630 0.8802 0.125 Uiso 1 1 d . . .
H52 H 0.8162 0.0774 0.8806 0.125 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.02197(18) 0.01727(17) 0.02775(18) 0.00716(11) 0.00632(11) -0.00002(11)
Cl1 0.0289(9) 0.0175(8) 0.0415(10) 0.0111(7) 0.0094(7) 0.0009(7)
N1 0.028(3) 0.020(3) 0.026(3) 0.006(2) 0.005(2) -0.003(2)
N2 0.023(3) 0.016(3) 0.035(3) 0.009(2) 0.006(2) 0.000(2)
N3 0.024(3) 0.026(3) 0.025(3) 0.004(2) 0.005(2) 0.001(3)
C1 0.027(4) 0.023(4) 0.044(4) 0.010(3) 0.013(3) 0.002(3)
C2 0.032(4) 0.029(4) 0.038(4) 0.004(3) 0.011(3) 0.004(3)
C3 0.038(5) 0.046(5) 0.031(4) 0.007(3) 0.015(3) 0.000(4)
C4 0.039(5) 0.038(5) 0.041(5) 0.018(4) 0.012(3) 0.008(4)
C5 0.021(4) 0.019(4) 0.042(4) 0.012(3) 0.006(3) 0.000(3)
C6 0.027(4) 0.021(4) 0.035(4) 0.012(3) 0.006(3) -0.004(3)
C7 0.036(4) 0.026(4) 0.037(4) 0.009(3) 0.009(3) 0.004(3)
C8 0.035(4) 0.018(4) 0.053(5) 0.014(3) 0.011(3) 0.001(3)
C9 0.021(4) 0.019(4) 0.040(4) 0.008(3) 0.007(3) 0.000(3)
C10 0.022(4) 0.022(4) 0.038(4) 0.010(3) 0.009(3) 0.001(3)
C11 0.027(4) 0.023(4) 0.029(4) 0.004(3) 0.007(3) -0.001(3)
C12 0.024(4) 0.033(4) 0.044(5) 0.004(3) 0.007(3) 0.000(3)
C13 0.031(4) 0.038(5) 0.038(4) 0.005(3) 0.009(3) 0.003(4)
C14 0.028(4) 0.039(5) 0.027(4) 0.006(3) 0.005(3) 0.001(3)
C15 0.022(4) 0.029(4) 0.043(4) 0.017(3) 0.007(3) -0.003(3)
Cl2 0.0493(11) 0.0261(9) 0.0305(9) 0.0082(7) 0.0148(8) -0.0002(8)
O1 0.065(4) 0.049(4) 0.056(4) 0.019(3) 0.023(3) -0.013(3)
O2 0.094(5) 0.058(4) 0.023(3) -0.003(3) 0.011(3) -0.006(4)
O3 0.117(7) 0.039(4) 0.086(5) 0.028(4) 0.059(5) 0.026(4)
O4 0.058(4) 0.087(6) 0.059(4) 0.023(4) 0.020(3) -0.001(4)
O5 0.089(6) 0.054(5) 0.110(7) 0.026(4) 0.024(5) 0.000(4)

_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
Pt N2 1.943(5) . ?
Pt N1 2.031(5) . ?
Pt N3 2.043(5) . ?
Pt Cl1 2.3101(15) . ?
N1 C1 1.336(9) . ?
N1 C5 1.387(8) . ?
N2 C6 1.347(9) . ?
N2 C10 1.349(9) . ?
N3 C11 1.337(9) . ?
N3 C15 1.353(9) . ?
C1 C2 1.380(11) . ?
C2 C3 1.369(11) . ?
C3 C4 1.388(11) . ?
C4 C5 1.385(11) . ?
C5 C6 1.464(10) . ?
C6 C7 1.383(10) . ?
C7 C8 1.393(11) . ?
C8 C9 1.402(10) . ?
C9 C10 1.374(10) . ?
C10 C11 1.489(9) . ?
C11 C12 1.387(10) . ?
C12 C13 1.380(11) . ?
C13 C14 1.385(11) . ?
C14 C15 1.388(11) . ?
Cl2 O3 1.413(6) . ?
Cl2 O2 1.423(6) . ?
Cl2 O4 1.430(7) . ?
Cl2 O1 1.435(6) . ?

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
N2 Pt N1 81.3(2) . . ?
N2 Pt N3 80.6(2) . . ?
N1 Pt N3 162.0(2) . . ?
N2 Pt Cl1 179.74(17) . . ?
N1 Pt Cl1 98.73(16) . . ?
N3 Pt Cl1 99.32(17) . . ?
C1 N1 C5 119.5(6) . . ?
C1 N1 Pt 128.5(5) . . ?
C5 N1 Pt 112.1(4) . . ?
C6 N2 C10 123.8(6) . . ?
C6 N2 Pt 118.0(5) . . ?
C10 N2 Pt 118.2(5) . . ?
C11 N3 C15 121.0(6) . . ?
C11 N3 Pt 113.2(4) . . ?
C15 N3 Pt 125.8(5) . . ?
N1 C1 C2 121.7(7) . . ?
C3 C2 C1 119.7(7) . . ?
C2 C3 C4 119.7(7) . . ?
C5 C4 C3 119.2(7) . . ?
C4 C5 N1 120.2(7) . . ?
C4 C5 C6 124.2(6) . . ?
N1 C5 C6 115.5(6) . . ?
N2 C6 C7 118.8(7) . . ?
N2 C6 C5 113.1(6) . . ?
C7 C6 C5 128.0(7) . . ?
C6 C7 C8 118.9(7) . . ?
C7 C8 C9 120.4(7) . . ?
C10 C9 C8 118.6(7) . . ?
N2 C10 C9 119.4(6) . . ?
N2 C10 C11 112.1(6) . . ?
C9 C10 C11 128.4(7) . . ?
N3 C11 C12 121.0(7) . . ?
N3 C11 C10 115.8(6) . . ?
C12 C11 C10 123.2(7) . . ?
C13 C12 C11 118.9(8) . . ?
C12 C13 C14 119.8(7) . . ?
C13 C14 C15 119.1(7) . . ?
N3 C15 C14 120.2(7) . . ?
O3 Cl2 O2 111.0(4) . . ?
O3 Cl2 O4 107.8(5) . . ?
O2 Cl2 O4 109.5(4) . . ?
O3 Cl2 O1 110.4(4) . . ?
O2 Cl2 O1 110.8(4) . . ?
O4 Cl2 O1 107.2(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
N2 Pt N1 C1 -180.0(6) . . . . ?
N3 Pt N1 C1 -179.8(6) . . . . ?
Cl1 Pt N1 C1 0.3(6) . . . . ?
N2 Pt N1 C5 0.0(5) . . . . ?
N3 Pt N1 C5 0.2(10) . . . . ?
Cl1 Pt N1 C5 -179.8(4) . . . . ?
N1 Pt N2 C6 0.8(5) . . . . ?
N3 Pt N2 C6 -179.1(5) . . . . ?
Cl1 Pt N2 C6 100(40) . . . . ?
N1 Pt N2 C10 178.8(5) . . . . ?
N3 Pt N2 C10 -1.1(5) . . . . ?
Cl1 Pt N2 C10 -82(40) . . . . ?
N2 Pt N3 C11 0.2(5) . . . . ?
N1 Pt N3 C11 0.0(10) . . . . ?
Cl1 Pt N3 C11 179.9(5) . . . . ?
N2 Pt N3 C15 -179.7(6) . . . . ?
N1 Pt N3 C15 -179.9(6) . . . . ?
Cl1 Pt N3 C15 0.1(6) . . . . ?
C5 N1 C1 C2 -1.9(11) . . . . ?
Pt N1 C1 C2 178.1(5) . . . . ?
N1 C1 C2 C3 0.8(11) . . . . ?
C1 C2 C3 C4 -0.5(12) . . . . ?
C2 C3 C4 C5 1.4(12) . . . . ?
C3 C4 C5 N1 -2.5(11) . . . . ?
C3 C4 C5 C6 -178.7(7) . . . . ?
C1 N1 C5 C4 2.7(10) . . . . ?
Pt N1 C5 C4 -177.2(6) . . . . ?
C1 N1 C5 C6 179.3(6) . . . . ?
Pt N1 C5 C6 -0.7(8) . . . . ?
C10 N2 C6 C7 3.2(11) . . . . ?
Pt N2 C6 C7 -178.9(5) . . . . ?
C10 N2 C6 C5 -179.2(6) . . . . ?
Pt N2 C6 C5 -1.4(8) . . . . ?
C4 C5 C6 N2 177.7(7) . . . . ?
N1 C5 C6 N2 1.3(9) . . . . ?
C4 C5 C6 C7 -5.1(12) . . . . ?
N1 C5 C6 C7 178.5(7) . . . . ?
N2 C6 C7 C8 -3.3(11) . . . . ?
C5 C6 C7 C8 179.6(7) . . . . ?
C6 C7 C8 C9 2.5(12) . . . . ?
C7 C8 C9 C10 -1.4(11) . . . . ?
C6 N2 C10 C9 -2.2(10) . . . . ?
Pt N2 C10 C9 179.9(5) . . . . ?
C6 N2 C10 C11 179.7(6) . . . . ?
Pt N2 C10 C11 1.8(8) . . . . ?
C8 C9 C10 N2 1.2(10) . . . . ?
C8 C9 C10 C11 179.0(7) . . . . ?
C15 N3 C11 C12 0.8(11) . . . . ?
Pt N3 C11 C12 -179.1(5) . . . . ?
C15 N3 C11 C10 -179.4(6) . . . . ?
Pt N3 C11 C10 0.7(8) . . . . ?
N2 C10 C11 N3 -1.6(9) . . . . ?
C9 C10 C11 N3 -179.5(7) . . . . ?
N2 C10 C11 C12 178.2(6) . . . . ?
C9 C10 C11 C12 0.2(12) . . . . ?
N3 C11 C12 C13 -1.0(11) . . . . ?
C10 C11 C12 C13 179.3(7) . . . . ?
C11 C12 C13 C14 1.1(11) . . . . ?
C12 C13 C14 C15 -1.0(11) . . . . ?
C11 N3 C15 C14 -0.7(10) . . . . ?
Pt N3 C15 C14 179.1(5) . . . . ?
C13 C14 C15 N3 0.8(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H51 O1 0.90 2.08 2.942(10) 160 . . 1_655 ?
O5 H52 O4 0.90 2.09 2.967(11) 163 . . 1_555 ?

_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        67.47
_diffrn_measured_fraction_theta_full 0.935
_refine_diff_density_max         1.939
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.173

# eof single crystal data_1.ClO~4~.H~2~O ==============================