#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:01:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179737 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/33/7003350.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_7003350
loop_
_publ_author_name
'Singh, Anupam'
'Anandhi, U.'
'Cinellu, Maria Agostina'
'Sharp, Paul R.'
_publ_section_title
;
 Diimine supported group 10 hydroxo, oxo, amido, and imido complexes
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              2314
_journal_page_last               2327
_journal_paper_doi               10.1039/b715663d
_journal_year                    2008
_chemical_formula_moiety
'C18 H28 N2 O2 Pt +1, 2(C F3 O3 S, -1), C4 H10 O'
_chemical_formula_sum            'C24 H38 F6 N2 O9 Pt S2'
_chemical_formula_weight         871.77
_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                92.1490(10)
_cell_angle_beta                 113.6370(10)
_cell_angle_gamma                104.7530(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6959(8)
_cell_length_b                   12.3527(9)
_cell_length_c                   13.1273(9)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.21
_cell_volume                     1659.2(2)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
L. J. Barbour, X-Seed - Graphical Interface to
SHELX-97 and POV-Ray, 1999
ORTEP (Johnson, 1976), ORTEP 3 for Windows (L. J. Farrugia, 1997)
;
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 1997), L. J. Barbour, X-Seed - Graphical Interface to
SHELX-97 and POV-Ray, 1999
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11632
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    4.436
_exptl_absorpt_correction_T_max  0.3495
_exptl_absorpt_correction_T_min  0.2699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Data were corrected for decay and absorption using the program SADABS
based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.490
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0231
_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)+(0.0276P)²+1.7853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                6638
_reflns_number_total             7085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715663d.txt
_cod_data_source_block           '[Pt(tBu2bpy)(OH2)2](OTf)2.Et2O_(17.Et2O)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7003350
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
Pt1 Pt 0.290101(11) 0.380611(9) 0.155251(9) 0.02025(4) Uani 1 1 d . . .
S1 S 0.20441(9) 0.72165(7) -0.04890(7) 0.03132(18) Uani 1 1 d . . .
F1 F 0.2029(4) 0.5627(2) -0.1850(3) 0.0823(10) Uani 1 1 d . . .
O1 O 0.1819(3) 0.4894(2) 0.0981(2) 0.0289(5) Uani 1 1 d . . .
N1 N 0.3823(2) 0.2640(2) 0.1997(2) 0.0218(5) Uani 1 1 d . . .
C1 C 0.4829(3) 0.2704(3) 0.2984(3) 0.0251(6) Uani 1 1 d . . .
H1 H 0.5164 0.3367 0.3529 0.030 Uiso 1 1 calc R . .
S2 S 0.21078(8) 0.64811(7) 0.36197(6) 0.02532(16) Uani 1 1 d . . .
F2 F 0.3732(3) 0.7097(3) -0.1280(3) 0.0828(10) Uani 1 1 d . . .
O2 O 0.4152(2) 0.4958(2) 0.2966(2) 0.0281(5) Uani 1 1 d . . .
N2 N 0.1788(3) 0.2635(2) 0.0213(2) 0.0233(5) Uani 1 1 d . . .
C2 C 0.5395(3) 0.1838(3) 0.3235(3) 0.0268(7) Uani 1 1 d . . .
H2 H 0.6097 0.1906 0.3949 0.032 Uiso 1 1 calc R . .
F3 F 0.1872(3) 0.7165(3) -0.2535(2) 0.0706(8) Uani 1 1 d . . .
O3 O 0.2841(3) 0.6755(2) 0.0453(2) 0.0462(7) Uani 1 1 d . . .
C3 C 0.4942(3) 0.0863(3) 0.2447(2) 0.0233(6) Uani 1 1 d . . .
F4 F 0.0777(3) 0.4601(2) 0.3959(2) 0.0646(7) Uani 1 1 d . . .
O4 O 0.2495(3) 0.8432(2) -0.0362(2) 0.0441(7) Uani 1 1 d . . .
C4 C 0.3875(3) 0.0802(3) 0.1425(2) 0.0225(6) Uani 1 1 d . . .
H4 H 0.3525 0.0147 0.0868 0.027 Uiso 1 1 calc R . .
F5 F 0.1814(3) 0.5911(3) 0.5408(2) 0.0697(8) Uani 1 1 d . . .
O5 O 0.0664(3) 0.6711(3) -0.0905(3) 0.0522(7) Uani 1 1 d . . .
C5 C 0.3331(3) 0.1678(2) 0.1219(2) 0.0200(6) Uani 1 1 d . . .
F6 F 0.0057(3) 0.6027(3) 0.4040(3) 0.0731(9) Uani 1 1 d . . .
O6 O 0.3270(2) 0.6105(2) 0.4058(2) 0.0375(6) Uani 1 1 d . . .
C6 C 0.2174(3) 0.1685(3) 0.0194(2) 0.0220(6) Uani 1 1 d . . .
O7 O 0.2319(3) 0.7645(2) 0.4006(2) 0.0380(6) Uani 1 1 d . . .
C7 C 0.1495(3) 0.0815(3) -0.0710(2) 0.0241(6) Uani 1 1 d . . .
H7 H 0.1773 0.0155 -0.0703 0.029 Uiso 1 1 calc R . .
O8 O 0.1297(2) 0.6089(2) 0.24323(19) 0.0356(6) Uani 1 1 d . . .
C8 C 0.0400(3) 0.0900(3) -0.1639(2) 0.0251(6) Uani 1 1 d . . .
O9 O 0.6360(2) 0.6423(2) 0.3181(2) 0.0389(6) Uani 1 1 d . . .
C9 C 0.0041(3) 0.1891(3) -0.1587(3) 0.0305(7) Uani 1 1 d . . .
H9 H -0.0693 0.1984 -0.2201 0.037 Uiso 1 1 calc R . .
C10 C 0.0730(3) 0.2731(3) -0.0666(3) 0.0292(7) Uani 1 1 d . . .
H10 H 0.0456 0.3389 -0.0648 0.035 Uiso 1 1 calc R . .
C11 C 0.5530(3) -0.0122(3) 0.2676(3) 0.0272(7) Uani 1 1 d . . .
C12 C 0.6812(4) 0.0200(3) 0.3752(3) 0.0448(10) Uani 1 1 d . . .
H12A H 0.7436 0.0857 0.3680 0.067 Uiso 1 1 calc R . .
H12B H 0.7177 -0.0441 0.3864 0.067 Uiso 1 1 calc R . .
H12C H 0.6642 0.0388 0.4399 0.067 Uiso 1 1 calc R . .
C13 C 0.5805(4) -0.0456(3) 0.1673(3) 0.0362(8) Uani 1 1 d . . .
H13A H 0.4980 -0.0729 0.0994 0.054 Uiso 1 1 calc R . .
H13B H 0.6230 -0.1057 0.1834 0.054 Uiso 1 1 calc R . .
H13C H 0.6379 0.0207 0.1552 0.054 Uiso 1 1 calc R . .
C14 C 0.4545(4) -0.1128(3) 0.2811(4) 0.0415(9) Uani 1 1 d . . .
H14A H 0.4402 -0.0923 0.3469 0.062 Uiso 1 1 calc R . .
H14B H 0.4888 -0.1781 0.2915 0.062 Uiso 1 1 calc R . .
H14C H 0.3716 -0.1323 0.2135 0.062 Uiso 1 1 calc R . .
C15 C -0.0358(3) 0.0003(3) -0.2693(3) 0.0303(7) Uani 1 1 d . . .
C16 C -0.1821(3) -0.0276(3) -0.3017(3) 0.0400(8) Uani 1 1 d . . .
H16A H -0.2302 -0.0851 -0.3695 0.060 Uiso 1 1 calc R . .
H16B H -0.2092 0.0412 -0.3167 0.060 Uiso 1 1 calc R . .
H16C H -0.2007 -0.0567 -0.2399 0.060 Uiso 1 1 calc R . .
C17 C -0.0100(4) 0.0523(4) -0.3660(3) 0.0491(11) Uani 1 1 d . . .
H17A H 0.0838 0.0733 -0.3464 0.074 Uiso 1 1 calc R . .
H17B H -0.0399 0.1200 -0.3778 0.074 Uiso 1 1 calc R . .
H17C H -0.0574 -0.0033 -0.4352 0.074 Uiso 1 1 calc R . .
C18 C 0.0067(5) -0.1063(4) -0.2555(4) 0.0634(15) Uani 1 1 d . . .
H18A H 0.1007 -0.0867 -0.2344 0.095 Uiso 1 1 calc R . .
H18B H -0.0407 -0.1590 -0.3267 0.095 Uiso 1 1 calc R . .
H18C H -0.0124 -0.1421 -0.1965 0.095 Uiso 1 1 calc R . .
C19 C 0.2440(5) 0.6756(4) -0.1603(4) 0.0488(10) Uani 1 1 d . . .
C20 C 0.1135(4) 0.5710(4) 0.4291(3) 0.0431(9) Uani 1 1 d . . .
C21 C 0.5863(5) 0.6065(5) 0.1243(4) 0.0611(13) Uani 1 1 d . . .
H21A H 0.5522 0.5247 0.1214 0.092 Uiso 1 1 calc R . .
H21B H 0.6220 0.6198 0.0683 0.092 Uiso 1 1 calc R . .
H21C H 0.5155 0.6412 0.1077 0.092 Uiso 1 1 calc R . .
C22 C 0.6913(4) 0.6576(4) 0.2387(3) 0.0434(9) Uani 1 1 d . . .
H22A H 0.7613 0.6204 0.2575 0.052 Uiso 1 1 calc R . .
H22B H 0.7298 0.7394 0.2410 0.052 Uiso 1 1 calc R . .
C23 C 0.7312(4) 0.6872(4) 0.4313(3) 0.0432(9) Uani 1 1 d . . .
H23A H 0.7698 0.7698 0.4382 0.052 Uiso 1 1 calc R . .
H23B H 0.8022 0.6511 0.4510 0.052 Uiso 1 1 calc R . .
C24 C 0.6671(4) 0.6644(4) 0.5098(3) 0.0496(10) Uani 1 1 d . . .
H24A H 0.5982 0.7017 0.4910 0.074 Uiso 1 1 calc R . .
H24B H 0.7322 0.6941 0.5874 0.074 Uiso 1 1 calc R . .
H24C H 0.6288 0.5825 0.5024 0.074 Uiso 1 1 calc R . .
H1O2 H 0.382(4) 0.534(4) 0.332(4) 0.045(12) Uiso 1 1 d . . .
H1O1 H 0.225(5) 0.559(4) 0.084(4) 0.057(14) Uiso 1 1 d . . .
H2O2 H 0.484(5) 0.543(4) 0.302(4) 0.058(15) Uiso 1 1 d . . .
H2O1 H 0.148(4) 0.503(4) 0.133(4) 0.044(13) Uiso 1 1 d . . .
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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 N1 81.52(10) . . ?
N2 Pt1 O1 93.37(10) . . ?
N1 Pt1 O1 174.78(10) . . ?
N2 Pt1 O2 175.87(9) . . ?
N1 Pt1 O2 94.51(10) . . ?
O1 Pt1 O2 90.61(10) . . ?
O5 S1 O4 116.60(18) . . ?
O5 S1 O3 115.20(18) . . ?
O4 S1 O3 113.27(16) . . ?
O5 S1 C19 104.4(2) . . ?
O4 S1 C19 103.1(2) . . ?
O3 S1 C19 101.80(19) . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Pt1 125.8(2) . . ?
C5 N1 Pt1 115.23(19) . . ?
N1 C1 C2 122.0(3) . . ?
O7 S2 O8 115.87(15) . . ?
O7 S2 O6 114.58(16) . . ?
O8 S2 O6 114.03(15) . . ?
O7 S2 C20 103.62(18) . . ?
O8 S2 C20 103.65(18) . . ?
O6 S2 C20 102.79(17) . . ?
C10 N2 C6 119.6(3) . . ?
C10 N2 Pt1 124.9(2) . . ?
C6 N2 Pt1 115.51(19) . . ?
C1 C2 C3 120.4(3) . . ?
C2 C3 C4 116.8(3) . . ?
C2 C3 C11 122.8(3) . . ?
C4 C3 C11 120.4(3) . . ?
C5 C4 C3 120.7(3) . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 113.6(2) . . ?
C4 C5 C6 125.3(3) . . ?
N2 C6 C7 121.1(3) . . ?
N2 C6 C5 114.1(3) . . ?
C7 C6 C5 124.8(3) . . ?
C6 C7 C8 120.4(3) . . ?
C9 C8 C7 116.7(3) . . ?
C9 C8 C15 119.9(3) . . ?
C7 C8 C15 123.4(3) . . ?
C22 O9 C23 112.4(3) . . ?
C10 C9 C8 121.3(3) . . ?
N2 C10 C9 121.0(3) . . ?
C3 C11 C14 108.6(3) . . ?
C3 C11 C12 111.4(3) . . ?
C14 C11 C12 109.1(3) . . ?
C3 C11 C13 109.0(3) . . ?
C14 C11 C13 109.8(3) . . ?
C12 C11 C13 108.9(3) . . ?
C18 C15 C8 112.7(3) . . ?
C18 C15 C16 110.7(3) . . ?
C8 C15 C16 109.9(3) . . ?
C18 C15 C17 108.5(4) . . ?
C8 C15 C17 107.3(3) . . ?
C16 C15 C17 107.7(3) . . ?
F3 C19 F1 107.9(4) . . ?
F3 C19 F2 108.7(4) . . ?
F1 C19 F2 108.2(4) . . ?
F3 C19 S1 111.4(3) . . ?
F1 C19 S1 110.2(3) . . ?
F2 C19 S1 110.5(3) . . ?
F4 C20 F6 108.1(3) . . ?
F4 C20 F5 107.9(4) . . ?
F6 C20 F5 108.4(4) . . ?
F4 C20 S2 111.3(3) . . ?
F6 C20 S2 110.6(3) . . ?
F5 C20 S2 110.5(3) . . ?
O9 C22 C21 108.6(3) . . ?
O9 C23 C24 109.2(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
Pt1 N2 1.974(3) . ?
Pt1 N1 1.982(2) . ?
Pt1 O1 2.038(2) . ?
Pt1 O2 2.043(2) . ?
S1 O5 1.431(3) . ?
S1 O4 1.438(3) . ?
S1 O3 1.457(3) . ?
S1 C19 1.814(4) . ?
F1 C19 1.335(5) . ?
N1 C1 1.338(4) . ?
N1 C5 1.369(4) . ?
C1 C2 1.380(4) . ?
S2 O7 1.431(2) . ?
S2 O8 1.445(2) . ?
S2 O6 1.452(2) . ?
S2 C20 1.815(4) . ?
F2 C19 1.337(5) . ?
N2 C10 1.349(4) . ?
N2 C6 1.362(4) . ?
C2 C3 1.394(4) . ?
F3 C19 1.326(5) . ?
C3 C4 1.402(4) . ?
C3 C11 1.526(4) . ?
F4 C20 1.327(5) . ?
C4 C5 1.373(4) . ?
F5 C20 1.334(5) . ?
C5 C6 1.479(4) . ?
F6 C20 1.333(5) . ?
C6 C7 1.382(4) . ?
C7 C8 1.402(4) . ?
C8 C9 1.399(4) . ?
C8 C15 1.526(4) . ?
O9 C22 1.426(5) . ?
O9 C23 1.432(4) . ?
C9 C10 1.374(5) . ?
C11 C14 1.534(5) . ?
C11 C12 1.536(4) . ?
C11 C13 1.541(5) . ?
C15 C18 1.514(5) . ?
C15 C16 1.526(5) . ?
C15 C17 1.545(5) . ?
C21 C22 1.490(6) . ?
C23 C24 1.496(6) . ?
