#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:03:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179949 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/44/7024433.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_7024433
loop_
_publ_author_name
'Field, John S.'
'Grimmer, Craig D.'
'Munro, Orde Q.'
'Waldron, Bradley P.'
_publ_section_title
;
 Speciation in solution, solid state spectroscopy and vapochromism of
 [Pt(trpy)(NCS)]SbF(6) where trpy = 2,2':6',2''-terpyridine.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1558
_journal_page_last               1567
_journal_paper_doi               10.1039/b916897b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C16 H11 N4 Pt S, F6 Sb, C2 H3 N'
_chemical_formula_sum            'C18 H14 F6 N5 Pt S Sb'
_chemical_formula_weight         763.24
_chemical_name_common            '[Pt(trpy)(NCS)]SbF6.CH3CN'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.773(18)
_cell_angle_beta                 95.370(16)
_cell_angle_gamma                102.289(13)
_cell_formula_units_Z            2
_cell_length_a                   7.221(2)
_cell_length_b                   12.271(3)
_cell_length_c                   13.469(4)
_cell_measurement_reflns_used    >200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      4
_cell_volume                     1079.4(5)
_computing_cell_refinement       'Crysalis CCD 170'
_computing_data_collection       'Crysalis CCD 170'
_computing_data_reduction        'Crysalis CCD 170'
_computing_molecular_graphics    'X-seed (Barbour, 2000)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Xcalibur CCD'
_diffrn_measurement_method       'omega 2 theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15769
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    7.888
_exptl_absorpt_correction_T_max  0.6230
_exptl_absorpt_correction_T_min  0.1794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Crysalis RED 170'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0081P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0344
_reflns_number_gt                3474
_reflns_number_total             4747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916897b.txt
_cod_data_source_block           1mecn100k
_cod_original_cell_volume        1079.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024433
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Pt Pt 0.27303(2) -0.037619(15) 0.512563(14) 0.01290(5) Uani 1 1 d .
Sb Sb 0.02096(4) 0.25484(2) 0.17150(2) 0.01530(7) Uani 1 1 d .
S S 0.20129(16) 0.35439(10) 0.57090(11) 0.0321(3) Uani 1 1 d .
F1 F -0.1037(3) 0.34071(19) 0.27414(18) 0.0253(6) Uani 1 1 d .
F2 F 0.0757(3) 0.38486(19) 0.12494(17) 0.0235(6) Uani 1 1 d .
F3 F -0.2098(3) 0.18998(19) 0.07319(18) 0.0301(6) Uani 1 1 d .
F4 F 0.1492(3) 0.1721(2) 0.06832(18) 0.0311(6) Uani 1 1 d .
F5 F -0.0325(3) 0.12695(19) 0.21903(18) 0.0306(6) Uani 1 1 d .
F6 F 0.2566(3) 0.32236(19) 0.26763(18) 0.0257(6) Uani 1 1 d .
N1 N 0.3838(4) -0.0143(3) 0.6637(2) 0.0122(7) Uani 1 1 d .
N2 N 0.2929(4) -0.1989(3) 0.4883(3) 0.0118(7) Uani 1 1 d .
N3 N 0.1604(4) -0.1151(3) 0.3546(3) 0.0161(8) Uani 1 1 d .
N4 N 0.2526(4) 0.1292(3) 0.5380(3) 0.0136(8) Uani 1 1 d .
N5 N 0.5121(5) 0.3755(3) 0.8655(3) 0.0345(10) Uani 1 1 d .
C1 C 0.4313(5) 0.0866(3) 0.7502(3) 0.0142(9) Uani 1 1 d .
H1 H 0.4075 0.1573 0.7437 0.017 Uiso 1 1 calc R
C2 C 0.5138(5) 0.0918(4) 0.8487(3) 0.0174(10) Uani 1 1 d .
H2 H 0.5453 0.1648 0.9091 0.021 Uiso 1 1 calc R
C3 C 0.5503(5) -0.0104(3) 0.8584(3) 0.0174(10) Uani 1 1 d .
H3 H 0.6088 -0.0086 0.9253 0.021 Uiso 1 1 calc R
C4 C 0.5007(5) -0.1142(4) 0.7701(3) 0.0170(10) Uani 1 1 d .
H4 H 0.5243 -0.1852 0.7759 0.020 Uiso 1 1 calc R
C5 C 0.4173(5) -0.1172(3) 0.6731(3) 0.0130(9) Uani 1 1 d .
C6 C 0.3616(5) -0.2228(3) 0.5729(3) 0.0128(9) Uani 1 1 d .
C7 C 0.3708(5) -0.3382(3) 0.5569(3) 0.0138(9) Uani 1 1 d .
H7 H 0.4144 -0.3584 0.6155 0.017 Uiso 1 1 calc R
C8 C 0.3159(5) -0.4243(3) 0.4544(3) 0.0149(10) Uani 1 1 d .
H8 H 0.3231 -0.5040 0.4427 0.018 Uiso 1 1 calc R
C9 C 0.2502(5) -0.3961(3) 0.3684(3) 0.0150(9) Uani 1 1 d .
H9 H 0.2147 -0.4548 0.2977 0.018 Uiso 1 1 calc R
C10 C 0.2383(5) -0.2800(3) 0.3889(3) 0.0097(9) Uani 1 1 d .
C11 C 0.1576(5) -0.2330(3) 0.3113(3) 0.0122(9) Uani 1 1 d .
C12 C 0.0817(5) -0.2998(3) 0.2063(3) 0.0151(9) Uani 1 1 d .
H12 H 0.0836 -0.3816 0.1773 0.018 Uiso 1 1 calc R
C13 C 0.0020(5) -0.2489(4) 0.1421(3) 0.0189(10) Uani 1 1 d .
H13 H -0.0541 -0.2954 0.0692 0.023 Uiso 1 1 calc R
C14 C 0.0051(5) -0.1291(4) 0.1854(3) 0.0188(10) Uani 1 1 d .
H14 H -0.0480 -0.0920 0.1423 0.023 Uiso 1 1 calc R
C15 C 0.0852(5) -0.0643(4) 0.2909(3) 0.0157(10) Uani 1 1 d .
H15 H 0.0882 0.0184 0.3203 0.019 Uiso 1 1 calc R
C16 C 0.2319(5) 0.2216(4) 0.5512(3) 0.0188(10) Uani 1 1 d .
C17 C 0.4670(6) 0.4584(4) 0.8645(4) 0.0270(11) Uani 1 1 d .
C18 C 0.4026(6) 0.5644(4) 0.8635(4) 0.0345(13) Uani 1 1 d .
H181 H 0.3299 0.5469 0.7923 0.052 Uiso 1 1 calc R
H182 H 0.5150 0.6327 0.8804 0.052 Uiso 1 1 calc R
H183 H 0.3200 0.5839 0.9172 0.052 Uiso 1 1 calc R
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N2 Pt N4 179.86(13)
N2 Pt N3 80.84(13)
N4 Pt N3 99.29(13)
N2 Pt N1 81.09(13)
N4 Pt N1 98.78(13)
N3 Pt N1 161.84(12)
F3 Sb F1 90.01(10)
F3 Sb F5 90.92(9)
F1 Sb F5 90.42(9)
F3 Sb F4 90.48(11)
F1 Sb F4 178.63(9)
F5 Sb F4 90.85(10)
F3 Sb F6 178.22(9)
F1 Sb F6 90.84(10)
F5 Sb F6 90.63(10)
F4 Sb F6 88.64(10)
F3 Sb F2 89.49(9)
F1 Sb F2 89.21(9)
F5 Sb F2 179.45(10)
F4 Sb F2 89.51(9)
F6 Sb F2 88.96(9)
C1 N1 C5 119.0(3)
C1 N1 Pt 127.8(3)
C5 N1 Pt 113.1(3)
C10 N2 C6 123.6(3)
C10 N2 Pt 118.2(2)
C6 N2 Pt 118.2(3)
C15 N3 C11 118.6(3)
C15 N3 Pt 127.7(3)
C11 N3 Pt 113.7(2)
C16 N4 Pt 176.8(3)
N1 C1 C2 122.2(4)
N1 C1 H1 118.9
C2 C1 H1 118.9
C1 C2 C3 119.1(4)
C1 C2 H2 120.4
C3 C2 H2 120.4
C4 C3 C2 118.8(4)
C4 C3 H3 120.6
C2 C3 H3 120.6
C3 C4 C5 120.9(4)
C3 C4 H4 119.5
C5 C4 H4 119.5
C4 C5 N1 119.9(4)
C4 C5 C6 125.5(3)
N1 C5 C6 114.5(3)
N2 C6 C7 118.5(4)
N2 C6 C5 113.0(3)
C7 C6 C5 128.4(4)
C6 C7 C8 119.2(4)
C6 C7 H7 120.4
C8 C7 H7 120.4
C7 C8 C9 120.9(4)
C7 C8 H8 119.5
C9 C8 H8 119.5
C10 C9 C8 117.8(4)
C10 C9 H9 121.1
C8 C9 H9 121.1
N2 C10 C9 119.9(3)
N2 C10 C11 113.2(3)
C9 C10 C11 126.8(4)
C12 C11 N3 121.4(3)
C12 C11 C10 124.6(4)
N3 C11 C10 114.0(3)
C11 C12 C13 120.0(4)
C11 C12 H12 120.0
C13 C12 H12 120.0
C12 C13 C14 118.9(4)
C12 C13 H13 120.5
C14 C13 H13 120.5
C15 C14 C13 119.4(4)
C15 C14 H14 120.3
C13 C14 H14 120.3
N3 C15 C14 121.6(4)
N3 C15 H15 119.2
C14 C15 H15 119.2
N4 C16 S 179.5(4)
N5 C17 C18 178.3(5)
C17 C18 H181 109.5
C17 C18 H182 109.5
H181 C18 H182 109.5
C17 C18 H183 109.5
H181 C18 H183 109.5
H182 C18 H183 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt N2 1.933(3)
Pt N4 1.998(3)
Pt N3 2.017(3)
Pt N1 2.017(3)
Sb F3 1.864(2)
Sb F1 1.866(2)
Sb F5 1.8682(19)
Sb F4 1.873(2)
Sb F6 1.876(2)
Sb F2 1.8841(19)
S C16 1.627(4)
N1 C1 1.333(5)
N1 C5 1.379(4)
N2 C10 1.331(5)
N2 C6 1.347(4)
N3 C15 1.356(4)
N3 C11 1.360(5)
N4 C16 1.132(4)
N5 C17 1.137(5)
C1 C2 1.377(5)
C1 H1 0.9500
C2 C3 1.381(5)
C2 H2 0.9500
C3 C4 1.366(5)
C3 H3 0.9500
C4 C5 1.371(5)
C4 H4 0.9500
C5 C6 1.469(5)
C6 C7 1.375(5)
C7 C8 1.383(5)
C7 H7 0.9500
C8 C9 1.387(5)
C8 H8 0.9500
C9 C10 1.380(5)
C9 H9 0.9500
C10 C11 1.484(5)
C11 C12 1.360(5)
C12 C13 1.377(5)
C12 H12 0.9500
C13 C14 1.380(5)
C13 H13 0.9500
C14 C15 1.369(5)
C14 H14 0.9500
C15 H15 0.9500
C17 C18 1.474(6)
C18 H181 0.9800
C18 H182 0.9800
C18 H183 0.9800
