#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/31/4313140.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_4313140
loop_
_publ_author_name
'Michael G. Crisp'
'Edward R. T. Tiekink'
'Louis M. Rendina'
_publ_section_title
;
 Cationic σ-Phenylplatinum(II) Complexes with Carboxylic Acid
 Functionality: pKa Determinations and X-ray Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1057
_journal_page_last               1063
_journal_paper_doi               10.1021/ic025776a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C26 H42 Cl2 F3 N O5 P2 Pt S'
_chemical_formula_weight         865.62
_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
_cell_angle_alpha                92.47(4)
_cell_angle_beta                 94.93(3)
_cell_angle_gamma                105.19(4)
_cell_formula_units_Z            2
_cell_length_a                   9.735(2)
_cell_length_b                   10.839(4)
_cell_length_c                   17.265(8)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    173
_cell_measurement_theta_max      9.6
_cell_measurement_theta_min      7.2
_cell_volume                     1747.5(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
'DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.00193
_diffrn_orient_matrix_UB_12      -0.09242
_diffrn_orient_matrix_UB_13      0.00257
_diffrn_orient_matrix_UB_21      -0.10562
_diffrn_orient_matrix_UB_22      -0.02491
_diffrn_orient_matrix_UB_23      -0.01500
_diffrn_orient_matrix_UB_31      0.01690
_diffrn_orient_matrix_UB_32      -0.00436
_diffrn_orient_matrix_UB_33      -0.05625
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02142
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8439
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        -0.9
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.352
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.90
_refine_diff_density_min         -1.24
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.026
_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)+(0.0239P)²+2.7679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.061
_refine_ls_wR_factor_ref         0.066
_reflns_number_gt                6714
_reflns_number_total             8015
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic025776a_2.cif
_cod_data_source_block           10_PEt~3~_(IC025776A)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1748(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C26 H42 Cl2 F3 N O5 P2 Pt S '
_cod_database_code               4313140
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.009661(16) 0.232949(13) 0.269654(8) 0.02190(4) Uani 1 1 d . . .
Cl1 Cl 0.6537(3) 0.07700(17) -0.04564(13) 0.1016(7) Uani 1 1 d . . .
Cl2 Cl 0.90150(17) 0.2624(2) -0.08506(10) 0.0850(6) Uani 1 1 d . . .
S1 S 0.48499(11) 0.32982(10) -0.24768(6) 0.0339(2) Uani 1 1 d . . .
P1 P -0.13532(10) 0.35722(9) 0.22333(6) 0.02501(19) Uani 1 1 d . . .
P2 P 0.14127(11) 0.10542(10) 0.32618(6) 0.0285(2) Uani 1 1 d . . .
F1 F 0.4704(4) 0.2066(3) -0.38325(18) 0.0728(10) Uani 1 1 d . . .
F2 F 0.5017(5) 0.4057(4) -0.3882(2) 0.1005(15) Uani 1 1 d . . .
F3 F 0.2976(4) 0.2866(4) -0.3708(2) 0.0848(12) Uani 1 1 d . . .
O1 O 0.4699(3) 0.3365(3) -0.03295(18) 0.0443(8) Uani 1 1 d . . .
O2 O 0.2816(3) 0.1870(3) -0.09116(17) 0.0447(8) Uani 1 1 d . . .
H2O H 0.3135 0.1883 -0.1317 0.046 Uiso 1 1 d . . .
O3 O 0.4156(3) 0.2065(3) -0.22017(17) 0.0421(7) Uani 1 1 d . . .
O4 O 0.4281(4) 0.4324(4) -0.2243(2) 0.0636(11) Uani 1 1 d . . .
O5 O 0.6368(3) 0.3575(3) -0.2410(2) 0.0542(9) Uani 1 1 d . . .
N1 N 0.1205(3) 0.2468(3) 0.16870(17) 0.0240(6) Uani 1 1 d . . .
C2 C 0.0745(4) 0.1591(4) 0.1082(2) 0.0320(9) Uani 1 1 d . . .
H2 H -0.0101 0.0923 0.1109 0.046(2) Uiso 1 1 calc R . .
C3 C 0.1460(4) 0.1625(4) 0.0421(2) 0.0342(9) Uani 1 1 d . . .
H3 H 0.1104 0.0992 0.0003 0.046(2) Uiso 1 1 calc R . .
C4 C 0.2689(4) 0.2583(4) 0.0376(2) 0.0281(8) Uani 1 1 d . . .
C5 C 0.3166(4) 0.3496(4) 0.0991(2) 0.0290(8) Uani 1 1 d . . .
H5 H 0.4010 0.4171 0.0974 0.046(2) Uiso 1 1 calc R . .
C6 C 0.2391(4) 0.3413(4) 0.1634(2) 0.0275(8) Uani 1 1 d . . .
H6 H 0.2715 0.4049 0.2053 0.046(2) Uiso 1 1 calc R . .
C7 C 0.3532(4) 0.2662(4) -0.0321(2) 0.0330(9) Uani 1 1 d . . .
C8 C -0.0932(4) 0.2222(4) 0.3674(2) 0.0299(8) Uani 1 1 d . . .
C9 C -0.0420(6) 0.3149(4) 0.4287(3) 0.0431(11) Uani 1 1 d . . .
H9 H 0.0428 0.3810 0.4249 0.046(2) Uiso 1 1 calc R . .
C10 C -0.1129(7) 0.3126(5) 0.4955(3) 0.0597(15) Uani 1 1 d . . .
H10 H -0.0763 0.3775 0.5364 0.046(2) Uiso 1 1 calc R . .
C11 C -0.2343(7) 0.2181(6) 0.5031(3) 0.0609(16) Uani 1 1 d . . .
H11 H -0.2832 0.2179 0.5484 0.046(2) Uiso 1 1 calc R . .
C12 C -0.2851(6) 0.1229(6) 0.4439(3) 0.0533(13) Uani 1 1 d . . .
H12 H -0.3679 0.0554 0.4493 0.046(2) Uiso 1 1 calc R . .
C13 C -0.2160(5) 0.1247(4) 0.3762(3) 0.0372(9) Uani 1 1 d . . .
H13 H -0.2529 0.0592 0.3357 0.046(2) Uiso 1 1 calc R . .
C14 C -0.1083(5) 0.4037(4) 0.1244(2) 0.0338(9) Uani 1 1 d . . .
H14A H -0.0078 0.4545 0.1239 0.057(2) Uiso 1 1 calc R . .
H14B H -0.1218 0.3249 0.0902 0.057(2) Uiso 1 1 calc R . .
C15 C -0.2059(5) 0.4814(5) 0.0890(3) 0.0435(11) Uani 1 1 d . . .
H15A H -0.1825 0.5012 0.0361 0.069(3) Uiso 1 1 calc R . .
H15B H -0.1917 0.5614 0.1212 0.069(3) Uiso 1 1 calc R . .
H15C H -0.3060 0.4314 0.0872 0.069(3) Uiso 1 1 calc R . .
C16 C -0.3263(5) 0.2825(4) 0.2212(3) 0.0381(9) Uani 1 1 d . . .
H16A H -0.3492 0.2606 0.2745 0.057(2) Uiso 1 1 calc R . .
H16B H -0.3795 0.3446 0.2043 0.057(2) Uiso 1 1 calc R . .
C17 C -0.3760(6) 0.1618(5) 0.1668(3) 0.0604(15) Uani 1 1 d . . .
H17A H -0.4791 0.1253 0.1679 0.069(3) Uiso 1 1 calc R . .
H17B H -0.3251 0.0992 0.1838 0.069(3) Uiso 1 1 calc R . .
H17C H -0.3558 0.1832 0.1136 0.069(3) Uiso 1 1 calc R . .
C18 C -0.1070(4) 0.5059(4) 0.2827(2) 0.0319(8) Uani 1 1 d . . .
H18A H -0.1672 0.5577 0.2588 0.057(2) Uiso 1 1 calc R . .
H18B H -0.1374 0.4861 0.3351 0.057(2) Uiso 1 1 calc R . .
C19 C 0.0500(5) 0.5843(4) 0.2911(3) 0.0385(10) Uani 1 1 d . . .
H19A H 0.0606 0.6635 0.3233 0.069(3) Uiso 1 1 calc R . .
H19B H 0.0800 0.6053 0.2394 0.069(3) Uiso 1 1 calc R . .
H19C H 0.1097 0.5340 0.3158 0.069(3) Uiso 1 1 calc R . .
C20 C 0.2770(5) 0.0729(4) 0.2682(3) 0.0386(10) Uani 1 1 d . . .
H20A H 0.2303 0.0370 0.2158 0.057(2) Uiso 1 1 calc R . .
H20B H 0.3471 0.1552 0.2613 0.057(2) Uiso 1 1 calc R . .
C21 C 0.3584(5) -0.0195(5) 0.3019(3) 0.0513(13) Uani 1 1 d . . .
H21A H 0.4283 -0.0312 0.2665 0.069(3) Uiso 1 1 calc R . .
H21B H 0.2907 -0.1023 0.3077 0.069(3) Uiso 1 1 calc R . .
H21C H 0.4083 0.0162 0.3529 0.069(3) Uiso 1 1 calc R . .
C22 C 0.2382(6) 0.1709(5) 0.4196(3) 0.0509(12) Uani 1 1 d . . .
H22A H 0.1692 0.1830 0.4562 0.057(2) Uiso 1 1 calc R . .
H22B H 0.2874 0.1088 0.4410 0.057(2) Uiso 1 1 calc R . .
C23 C 0.3474(7) 0.2974(6) 0.4142(4) 0.079(2) Uani 1 1 d . . .
H23A H 0.3967 0.3286 0.4661 0.069(3) Uiso 1 1 calc R . .
H23B H 0.2991 0.3601 0.3942 0.069(3) Uiso 1 1 calc R . .
H23C H 0.4172 0.2858 0.3789 0.069(3) Uiso 1 1 calc R . .
C24 C 0.0292(5) -0.0513(4) 0.3422(3) 0.0458(12) Uani 1 1 d . . .
H24A H 0.0894 -0.1037 0.3654 0.057(2) Uiso 1 1 calc R . .
H24B H -0.0399 -0.0422 0.3794 0.057(2) Uiso 1 1 calc R . .
C25 C -0.0521(6) -0.1196(5) 0.2661(4) 0.0635(17) Uani 1 1 d . . .
H25A H -0.1119 -0.2039 0.2765 0.069(3) Uiso 1 1 calc R . .
H25B H 0.0162 -0.1301 0.2295 0.069(3) Uiso 1 1 calc R . .
H25C H -0.1129 -0.0685 0.2434 0.069(3) Uiso 1 1 calc R . .
C26 C 0.4367(6) 0.3071(5) -0.3528(3) 0.0458(11) Uani 1 1 d . . .
C27 C 0.7174(6) 0.2157(5) -0.0921(3) 0.0538(13) Uani 1 1 d . . .
H27A H 0.6795 0.2014 -0.1478 0.057(2) Uiso 1 1 calc R . .
H27B H 0.6823 0.2852 -0.0687 0.057(2) 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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
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
C8 Pt N1 178.91(16) . . ?
C8 Pt P2 87.50(12) . . ?
N1 Pt P2 92.29(9) . . ?
C8 Pt P1 86.92(12) . . ?
N1 Pt P1 93.31(9) . . ?
P2 Pt P1 174.38(4) . . ?
O4 S1 O5 115.8(2) . . ?
O4 S1 O3 114.9(2) . . ?
O5 S1 O3 113.6(2) . . ?
O4 S1 C26 103.9(2) . . ?
O5 S1 C26 103.0(2) . . ?
O3 S1 C26 103.3(2) . . ?
C18 P1 C16 104.2(2) . . ?
C18 P1 C14 105.8(2) . . ?
C16 P1 C14 105.1(2) . . ?
C18 P1 Pt 112.39(14) . . ?
C16 P1 Pt 114.74(15) . . ?
C14 P1 Pt 113.71(14) . . ?
C24 P2 C22 106.5(2) . . ?
C24 P2 C20 104.5(2) . . ?
C22 P2 C20 104.5(2) . . ?
C24 P2 Pt 111.70(16) . . ?
C22 P2 Pt 114.17(17) . . ?
C20 P2 Pt 114.65(15) . . ?
C6 N1 C2 118.0(3) . . ?
C6 N1 Pt 121.5(2) . . ?
C2 N1 Pt 120.5(3) . . ?
N1 C2 C3 122.4(4) . . ?
C4 C3 C2 119.4(4) . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 C7 122.0(4) . . ?
C5 C4 C7 119.2(4) . . ?
C4 C5 C6 118.9(4) . . ?
N1 C6 C5 122.5(3) . . ?
O1 C7 O2 125.0(4) . . ?
O1 C7 C4 123.2(4) . . ?
O2 C7 C4 111.8(3) . . ?
C9 C8 C13 117.6(4) . . ?
C9 C8 Pt 119.8(3) . . ?
C13 C8 Pt 122.6(3) . . ?
C8 C9 C10 121.2(5) . . ?
C11 C10 C9 120.8(5) . . ?
C10 C11 C12 119.1(5) . . ?
C11 C12 C13 120.7(5) . . ?
C12 C13 C8 120.6(5) . . ?
C15 C14 P1 116.2(3) . . ?
C17 C16 P1 112.7(3) . . ?
C19 C18 P1 112.1(3) . . ?
C21 C20 P2 115.6(3) . . ?
C23 C22 P2 112.7(4) . . ?
C25 C24 P2 111.3(4) . . ?
F2 C26 F3 108.2(5) . . ?
F2 C26 F1 107.2(4) . . ?
F3 C26 F1 106.0(5) . . ?
F2 C26 S1 111.6(4) . . ?
F3 C26 S1 111.8(3) . . ?
F1 C26 S1 111.8(4) . . ?
Cl2 C27 Cl1 111.9(3) . . ?
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 C8 2.027(4) . ?
Pt N1 2.118(3) . ?
Pt P2 2.3095(13) . ?
Pt P1 2.3110(12) . ?
Cl1 C27 1.729(6) . ?
Cl2 C27 1.722(5) . ?
S1 O4 1.424(3) . ?
S1 O5 1.422(3) . ?
S1 O3 1.451(3) . ?
S1 C26 1.825(5) . ?
P1 C18 1.817(4) . ?
P1 C16 1.820(4) . ?
P1 C14 1.823(4) . ?
P2 C24 1.810(5) . ?
P2 C22 1.812(5) . ?
P2 C20 1.820(4) . ?
F1 C26 1.318(6) . ?
F2 C26 1.299(6) . ?
F3 C26 1.320(6) . ?
O1 C7 1.193(5) . ?
O2 C7 1.323(5) . ?
N1 C6 1.341(5) . ?
N1 C2 1.344(5) . ?
C2 C3 1.383(5) . ?
C3 C4 1.374(6) . ?
C4 C5 1.381(5) . ?
C4 C7 1.507(5) . ?
C5 C6 1.388(5) . ?
C8 C9 1.390(6) . ?
C8 C13 1.397(6) . ?
C9 C10 1.393(6) . ?
C10 C11 1.367(8) . ?
C11 C12 1.382(8) . ?
C12 C13 1.396(6) . ?
C14 C15 1.533(6) . ?
C16 C17 1.520(7) . ?
C18 C19 1.533(6) . ?
C20 C21 1.535(6) . ?
C22 C23 1.511(8) . ?
C24 C25 1.527(8) . ?
