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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/10/2001094.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001094
loop_
_publ_author_name
'Hynes, R. C.'
'Willis, C. J.'
'Payne, N. C.'
_publ_section_title
;
 A gem-diolato complex of platinum: structure of
 [{P(C₆H₅)₃}₂Pt{O₂C(CF₃)₂}]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              42
_journal_page_last               45
_journal_paper_doi               10.1107/S0108270191009265
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C39 H30 F6 O2 P2 Pt'
_chemical_formula_weight         901.70
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.027(2)
_cell_length_b                   21.127(3)
_cell_length_c                   12.229(2)
_cell_volume                     3562.7(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.13
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      1.71(3)
_exptl_crystal_F_000             1768
_cod_data_source_file            cd0038.cif
_cod_data_source_block           cd0038a
_cod_original_cell_volume        3563(2)
_cod_original_formula_sum        'C39 H30 F6 O2 P2 Pt1'
_cod_database_code               2001094
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pt .23123(2) .336060(10) .23847(2) .03368(9)
P(1) .21043(13) .23227(8) .20102(15) .0336(5)
P(2) .37067(13) .34959(8) .17574(14) .0330(5)
F(1) .0550(4) .5165(3) .2521(6) .108(3)
F(2) -.0414(4) .4399(3) .2674(5) .094(2)
F(3) .0395(5) .4399(4) .1354(6) .115(3)
F(4) .2087(4) .4021(3) .4990(5) .085(2)
F(5) .0640(4) .4362(3) .4800(5) .086(2)
F(6) .1773(4) .4971(2) .4506(5) .093(2)
O(1) .1092(4) .3531(2) .3049(5) .052(2)
O(2) .2135(3) .4292(2) .2740(5) .051(2)
C(1) .1284(5) .4169(3) .3126(7) .045(2)
C(2) .0444(6) .4532(5) .2420(9) .068(3)
C(3) .1432(6) .4387(4) .4346(8) .058(3)
C(11) .2527(5) .1795(3) .3169(6) .039(2)
C(12) .2428(6) .1144(4) .3081(7) .060(2)
C(13) .2707(7) .0761(5) .3996(8) .076(3)
C(14) .3086(8) .1018(5) .5012(10) .091(3)
C(15) .3188(8) .1674(5) .5119(9) .082(3)
C(16) .2912(6) .2056(4) .4199(7) .056(2)
C(21) .2552(5) .2033(3) .0793(5) .035(2)
C(22) .3183(5) .1537(3) .0790(6) .044(2)
C(23) .3514(6) .1376(4) -.0176(6) .053(2)
C(24) .3188(6) .1703(4) -.1142(7) .058(2)
C(25) .2552(6) .2189(4) -.1159(7) .052(2)
C(26) .2237(5) .2366(3) -.0196(5) .035(2)
C(31) .0815(5) .2118(3) .1726(5) .037(2)
C(32) .0296(5) .2209(3) .2589(6) .047(2)
C(33) -.0657(6) .2025(4) .2452(7) .055(2)
C(34) -.1121(6) .1752(3) .1464(6) .049(2)
C(35) -.0618(5) .1670(3) .0609(6) .045(2)
C(36) .0352(5) .1852(3) .0735(6) .040(2)
C(41) .4497(5) .2821(3) .1681(5) .035(2)
C(42) .4712(5) .2438(3) .2621(6) .041(2)
C(43) .5332(6) .1928(4) .2653(7) .051(2)
C(44) .5762(6) .1793(4) .1748(7) .057(2)
C(45) .5569(6) .2174(4) .0823(7) .058(2)
C(46) .4934(6) .2682(4) .0778(7) .050(2)
C(51) .3465(5) .3901(3) .0424(6) .040(2)
C(52) .4248(6) .4157(4) -.0034(7) .054(2)
C(53) .4021(7) .4493(4) -.1036(8) .071(3)
C(54) .3103(7) .4578(5) -.1535(8) .076(3)
C(55) .2342(7) .4346(4) -.1102(8) .069(2)
C(56) .2537(6) .4006(4) -.0117(6) .050(2)
C(61) .4511(5) .4053(3) .2620(6) .035(2)
C(62) .5473(5) .3909(4) .3048(6) .045(2)
C(63) .6068(6) .4357(4) .3685(6) .054(2)
C(64) .5706(6) .4942(4) .3881(6) .052(2)
C(65) .4767(6) .5100(4) .3450(6) .055(2)
C(66) .4165(6) .4654(4) .2820(6) .047(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt O(1) 2.056(5)
Pt P(1) 2.248(2)
O(1) C(1) 1.375(8)
C(1) C(2) 1.533(12)
C(2) F(1) 1.349(10)
C(2) F(2) 1.328(10)
C(2) F(3) 1.322(11)
P(1) C(11) 1.815(7)
P(1) C(21) 1.825(7)
P(1) C(31) 1.830(7)
Pt O(2) 2.040(5)
Pt P(2) 2.246(2)
O(2) C(1) 1.385(8)
C(1) C(3) 1.539(12)
C(3) F(4) 1.341(10)
C(3) F(5) 1.331(9)
C(3) F(6) 1.324(9)
P(2) C(41) 1.819(7)
P(2) C(51) 1.818(7)
P(2) C(61) 1.826(7)
