#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/57/7025777.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_7025777
loop_
_publ_author_name
'Waddell, Paul G.'
'Slawin, Alexandra M. Z.'
'Woollins, J. Derek'
_publ_section_title
;
 Correlating Pt-P bond lengths and Pt-P coupling constants.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8620
_journal_page_last               8625
_journal_paper_doi               10.1039/c003256e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'Pt I2 P2 C36 H32 O'
_chemical_formula_sum            'C36 H32 I2 O P2 Pt'
_chemical_formula_weight         991.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2010-05-28
_audit_creation_method           'by CrystalStructure 4.0'
_cell_angle_alpha                86.757(6)
_cell_angle_beta                 77.704(6)
_cell_angle_gamma                70.376(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8227(5)
_cell_length_b                   10.4994(6)
_cell_length_c                   17.7427(13)
_cell_measurement_reflns_used    15999
_cell_measurement_temperature    125
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.10
_cell_volume                     1683.80(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD (SCX mini)'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17776
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             940.00
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.020
_refine_diff_density_min         -1.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5893
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0361P)²+10.6294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                4976
_reflns_number_total             7694
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c003256e.txt
_cod_data_source_block           '_12'
_cod_original_cell_volume        1683.78(18)
_cod_original_formula_sum        'Pt I2 P2 C36 H32 O'
_cod_database_code               7025777
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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(1) Pt 0.16515(3) 0.56653(3) 0.269522(17) 0.01336(10) Uani 1.00 2 d .
I(1) I 0.22060(6) 0.36713(5) 0.16904(3) 0.02253(14) Uani 1.00 2 d .
I(2) I 0.34830(6) 0.39125(5) 0.34595(3) 0.02522(15) Uani 1.00 2 d .
P(1) P 0.0362(2) 0.7018(2) 0.18439(12) 0.0150(4) Uani 1.00 2 d .
P(2) P 0.1092(2) 0.7267(2) 0.36298(12) 0.0150(4) Uani 1.00 2 d .
O(1) O 0.6246(8) 1.9016(6) 0.0297(4) 0.0198(16) Uiso 0.90 2 d P
O(2) O 0.367(4) 1.089(5) 0.011(2) 0.04(2) Uani 0.10 2 d P
C(1) C -0.0656(8) 0.8826(8) 0.2040(4) 0.0165(17) Uani 1.00 2 d .
C(2) C -0.2182(9) 0.9386(9) 0.2191(5) 0.0213(18) Uani 1.00 2 d .
C(3) C -0.2868(9) 1.0758(8) 0.2295(5) 0.028(2) Uani 1.00 2 d .
C(4) C -0.2060(10) 1.1618(9) 0.2270(5) 0.027(2) Uani 1.00 2 d .
C(5) C -0.0526(10) 1.1082(8) 0.2122(5) 0.028(2) Uani 1.00 2 d .
C(6) C 0.0161(9) 0.9694(8) 0.1998(5) 0.0201(18) Uani 1.00 2 d .
C(7) C 0.1574(8) 0.7170(8) 0.0936(4) 0.0165(17) Uani 1.00 2 d .
C(8) C 0.0966(9) 0.8032(9) 0.0371(5) 0.0238(19) Uani 1.00 2 d .
C(9) C 0.1840(10) 0.8260(9) -0.0306(5) 0.031(2) Uani 1.00 2 d .
C(10) C 0.3367(10) 0.7640(9) -0.0428(5) 0.028(2) Uani 1.00 2 d .
C(11) C 0.3985(9) 0.6806(8) 0.0128(5) 0.0212(18) Uani 1.00 2 d .
C(12) C 0.3099(9) 0.6563(8) 0.0808(5) 0.0170(17) Uani 1.00 2 d .
C(13) C -0.1014(9) 0.6354(8) 0.1620(5) 0.0186(17) Uani 1.00 2 d .
C(14) C -0.1072(9) 0.6088(9) 0.0879(5) 0.028(2) Uani 1.00 2 d .
C(15) C -0.2138(10) 0.5549(9) 0.0767(5) 0.030(2) Uani 1.00 2 d .
C(16) C -0.3151(10) 0.5310(9) 0.1371(5) 0.030(2) Uani 1.00 2 d .
C(17) C -0.3086(9) 0.5597(9) 0.2105(5) 0.0265(20) Uani 1.00 2 d .
C(18) C -0.2028(9) 0.6099(8) 0.2233(5) 0.0227(19) Uani 1.00 2 d .
C(19) C 0.1543(9) 0.6809(8) 0.4582(5) 0.0194(18) Uani 1.00 2 d .
C(20) C 0.0537(10) 0.6655(8) 0.5219(5) 0.0238(19) Uani 1.00 2 d .
C(21) C 0.0915(11) 0.6425(9) 0.5945(5) 0.030(2) Uani 1.00 2 d .
C(22) C 0.2331(11) 0.6289(9) 0.6014(5) 0.030(2) Uani 1.00 2 d .
C(23) C 0.3360(11) 0.6411(9) 0.5383(5) 0.033(2) Uani 1.00 2 d .
C(24) C 0.2981(10) 0.6651(9) 0.4667(5) 0.0268(20) Uani 1.00 2 d .
C(25) C 0.2038(9) 0.8478(8) 0.3348(5) 0.0186(18) Uani 1.00 2 d .
C(26) C 0.3142(9) 0.8238(9) 0.2700(5) 0.0263(20) Uani 1.00 2 d .
C(27) C 0.3853(10) 0.9186(11) 0.2467(6) 0.038(3) Uani 1.00 2 d .
C(28) C 0.3442(11) 1.0353(10) 0.2894(7) 0.045(3) Uani 1.00 2 d .
C(29) C 0.2408(11) 1.0557(9) 0.3553(7) 0.044(3) Uani 1.00 2 d .
C(30) C 0.1723(10) 0.9650(9) 0.3792(6) 0.032(2) Uani 1.00 2 d .
C(31) C -0.0904(9) 0.8107(8) 0.3880(4) 0.0204(18) Uani 1.00 2 d .
C(32) C -0.1629(10) 0.9479(9) 0.3927(5) 0.028(2) Uani 1.00 2 d .
C(33) C -0.3174(10) 0.9975(11) 0.4113(5) 0.037(3) Uani 1.00 2 d .
C(34) C -0.3976(10) 0.9109(12) 0.4230(5) 0.043(3) Uani 1.00 2 d .
C(35) C -0.3249(10) 0.7716(11) 0.4205(5) 0.038(3) Uani 1.00 2 d .
C(36) C -0.1714(9) 0.7217(9) 0.4024(5) 0.028(2) Uani 1.00 2 d .
H(2) H -0.2762 0.8813 0.2224 0.026 Uiso 1.00 2 calc R
H(3) H -0.3915 1.1122 0.2385 0.034 Uiso 1.00 2 calc R
H(4) H -0.2545 1.2563 0.2352 0.032 Uiso 1.00 2 calc R
H(5) H 0.0048 1.1657 0.2105 0.033 Uiso 1.00 2 calc R
H(6) H 0.1209 0.9332 0.1882 0.024 Uiso 1.00 2 calc R
H(8) H -0.0073 0.8469 0.0457 0.029 Uiso 1.00 2 calc R
H(9) H 0.1405 0.8835 -0.0685 0.037 Uiso 1.00 2 calc R
H(10) H 0.3980 0.7791 -0.0891 0.033 Uiso 1.00 2 calc R
H(11) H 0.5027 0.6393 0.0047 0.025 Uiso 1.00 2 calc R
H(12) H 0.3538 0.5982 0.1184 0.020 Uiso 1.00 2 calc R
H(14) H -0.0399 0.6267 0.0451 0.033 Uiso 1.00 2 calc R
H(15) H -0.2163 0.5341 0.0257 0.036 Uiso 1.00 2 calc R
H(16) H -0.3877 0.4955 0.1283 0.036 Uiso 1.00 2 calc R
H(17) H -0.3783 0.5448 0.2531 0.032 Uiso 1.00 2 calc R
H(18) H -0.1989 0.6273 0.2747 0.027 Uiso 1.00 2 calc R
H(19) H -0.3674 1.0923 0.4158 0.045 Uiso 1.00 2 calc R
H(20) H -0.0422 0.6705 0.5167 0.029 Uiso 1.00 2 calc R
H(21) H 0.0201 0.6364 0.6388 0.036 Uiso 1.00 2 calc R
H(22) H 0.2595 0.6108 0.6504 0.036 Uiso 1.00 2 calc R
H(23) H 0.4327 0.6332 0.5437 0.040 Uiso 1.00 2 calc R
H(24) H 0.3702 0.6709 0.4228 0.032 Uiso 1.00 2 calc R
H(25) H -0.1084 1.0088 0.3836 0.034 Uiso 1.00 2 calc R
H(26) H 0.3423 0.7424 0.2409 0.032 Uiso 1.00 2 calc R
H(27) H 0.4615 0.9025 0.2017 0.045 Uiso 1.00 2 calc R
H(28) H 0.3887 1.1022 0.2724 0.054 Uiso 1.00 2 calc R
H(29) H 0.2162 1.1355 0.3853 0.052 Uiso 1.00 2 calc R
H(30) H 0.1019 0.9801 0.4265 0.038 Uiso 1.00 2 calc R
H(34) H -0.5024 0.9457 0.4328 0.052 Uiso 1.00 2 calc R
H(35) H -0.3799 0.7112 0.4311 0.046 Uiso 1.00 2 calc R
H(36) H -0.1213 0.6268 0.3999 0.034 Uiso 1.00 2 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.703 8.390
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.474 1.812
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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
_geom_angle_publ_flag
I(1) Pt(1) I(2) 87.456(19) yes
I(1) Pt(1) P(1) 85.10(6) yes
I(1) Pt(1) P(2) 175.19(6) yes
I(2) Pt(1) P(1) 170.02(5) yes
I(2) Pt(1) P(2) 90.44(5) yes
P(1) Pt(1) P(2) 97.47(7) yes
Pt(1) P(1) C(1) 122.2(3) yes
Pt(1) P(1) C(7) 111.9(2) yes
Pt(1) P(1) C(13) 111.5(3) yes
C(1) P(1) C(7) 98.2(3) yes
C(1) P(1) C(13) 103.9(4) yes
C(7) P(1) C(13) 107.6(4) yes
Pt(1) P(2) C(19) 121.2(3) yes
Pt(1) P(2) C(25) 112.1(3) yes
Pt(1) P(2) C(31) 109.8(3) yes
C(19) P(2) C(25) 100.1(4) yes
C(19) P(2) C(31) 101.9(4) yes
C(25) P(2) C(31) 111.0(4) yes
P(1) C(1) C(2) 124.1(7) yes
P(1) C(1) C(6) 117.8(5) yes
C(2) C(1) C(6) 118.0(7) yes
C(1) C(2) C(3) 121.0(9) yes
C(2) C(3) C(4) 121.0(8) yes
C(3) C(4) C(5) 119.2(8) yes
C(4) C(5) C(6) 119.3(10) yes
C(1) C(6) C(5) 121.4(8) yes
P(1) C(7) C(8) 118.9(5) yes
P(1) C(7) C(12) 122.5(6) yes
C(8) C(7) C(12) 118.3(7) yes
C(7) C(8) C(9) 121.6(7) yes
C(8) C(9) C(10) 119.4(8) yes
C(9) C(10) C(11) 119.7(8) yes
C(10) C(11) C(12) 120.8(7) yes
C(7) C(12) C(11) 120.1(7) yes
P(1) C(13) C(14) 123.0(7) yes
P(1) C(13) C(18) 117.8(7) yes
C(14) C(13) C(18) 119.2(9) yes
C(13) C(14) C(15) 118.8(8) yes
C(14) C(15) C(16) 122.1(9) yes
C(15) C(16) C(17) 118.1(10) yes
C(16) C(17) C(18) 121.0(8) yes
C(13) C(18) C(17) 120.7(9) yes
P(2) C(19) C(20) 123.4(7) yes
P(2) C(19) C(24) 118.0(6) yes
C(20) C(19) C(24) 118.5(8) yes
C(19) C(20) C(21) 120.5(9) yes
C(20) C(21) C(22) 119.6(8) yes
C(21) C(22) C(23) 120.7(9) yes
C(22) C(23) C(24) 119.6(10) yes
C(19) C(24) C(23) 120.9(8) yes
P(2) C(25) C(26) 119.7(7) yes
P(2) C(25) C(30) 122.0(6) yes
C(26) C(25) C(30) 118.2(9) yes
C(25) C(26) C(27) 120.1(9) yes
C(26) C(27) C(28) 119.4(9) yes
C(27) C(28) C(29) 120.5(11) yes
C(28) C(29) C(30) 121.0(10) yes
C(25) C(30) C(29) 120.7(9) yes
P(2) C(31) C(32) 126.2(8) yes
P(2) C(31) C(36) 113.9(6) yes
C(32) C(31) C(36) 119.8(8) yes
C(31) C(32) C(33) 119.7(10) yes
C(32) C(33) C(34) 120.8(9) yes
C(33) C(34) C(35) 119.8(9) yes
C(34) C(35) C(36) 119.6(11) yes
C(31) C(36) C(35) 120.2(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt(1) I(1) 2.6647(7) yes
Pt(1) I(2) 2.6448(6) yes
Pt(1) P(1) 2.295(2) yes
Pt(1) P(2) 2.277(2) yes
P(1) C(1) 1.838(7) yes
P(1) C(7) 1.822(7) yes
P(1) C(13) 1.834(10) yes
P(2) C(19) 1.835(9) yes
P(2) C(25) 1.805(10) yes
P(2) C(31) 1.825(8) yes
C(1) C(2) 1.385(11) yes
C(1) C(6) 1.391(14) yes
C(2) C(3) 1.374(11) yes
C(3) C(4) 1.382(15) yes
C(4) C(5) 1.391(12) yes
C(5) C(6) 1.393(11) yes
C(7) C(8) 1.403(11) yes
C(7) C(12) 1.390(10) yes
C(8) C(9) 1.380(12) yes
C(9) C(10) 1.393(12) yes
C(10) C(11) 1.382(12) yes
C(11) C(12) 1.394(11) yes
C(13) C(14) 1.377(13) yes
C(13) C(18) 1.389(12) yes
C(14) C(15) 1.399(16) yes
C(15) C(16) 1.373(13) yes
C(16) C(17) 1.374(14) yes
C(17) C(18) 1.375(15) yes
C(19) C(20) 1.375(11) yes
C(19) C(24) 1.405(14) yes
C(20) C(21) 1.401(13) yes
C(21) C(22) 1.380(16) yes
C(22) C(23) 1.372(13) yes
C(23) C(24) 1.384(14) yes
C(25) C(26) 1.371(11) yes
C(25) C(30) 1.407(13) yes
C(26) C(27) 1.396(16) yes
C(27) C(28) 1.371(16) yes
C(28) C(29) 1.350(15) yes
C(29) C(30) 1.342(15) yes
C(31) C(32) 1.375(12) yes
C(31) C(36) 1.399(15) yes
C(32) C(33) 1.400(12) yes
C(33) C(34) 1.371(18) yes
C(34) C(35) 1.394(16) yes
C(35) C(36) 1.390(12) yes
