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#$Date: 2018-08-26 21:28:33 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210170 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/02/4300299.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_4300299
loop_
_publ_author_name
'Schäfer, Sven'
'Moser, Carmen'
'Tirrée, Jürgen J.'
'Nieger, Martin'
'Pietschnig, Rudolf'
_publ_section_title
;
 Synthesis and Structures of cis- and trans-Bis(alkyneselenolato)platinum(II)
 Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2798
_journal_page_last               2802
_journal_paper_doi               10.1021/ic048454a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C48 H50 Fe P2 Pt Se2 - benzene'
_chemical_formula_sum            'C54 H56 Fe P2 Pt Se2'
_chemical_formula_weight         1175.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.241(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4545(1)
_cell_length_b                   22.1938(2)
_cell_length_c                   19.1997(2)
_cell_measurement_temperature    123(2)
_cell_volume                     4730.93(8)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.651
_cod_duplicate_entry             4300836
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300299
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.413773(15) 0.643416(7) 0.612788(9) 0.03007(7) Uani 1 1 d . . .
Se1 Se 0.23376(4) 0.58586(2) 0.62108(3) 0.04020(12) Uani 1 1 d . . .
Se2 Se 0.48663(5) 0.62145(3) 0.74183(3) 0.04796(14) Uani 1 1 d . . .
P1 P 0.32142(11) 0.65222(5) 0.49355(7) 0.0335(3) Uani 1 1 d . . .
P2 P 0.58461(11) 0.69674(5) 0.61248(7) 0.0344(3) Uani 1 1 d . . .
Fe1 Fe 0.46511(7) 0.77678(3) 0.46069(4) 0.04350(18) Uani 1 1 d . . .
C1 C 0.3182(5) 0.7274(2) 0.4575(3) 0.0402(11) Uani 1 1 d . . .
C2 C 0.3144(5) 0.7811(2) 0.4976(3) 0.0474(13) Uani 1 1 d . . .
H2 H 0.3112 0.7832 0.5465 0.057 Uiso 1 1 calc R . .
C3 C 0.3165(6) 0.8307(2) 0.4520(3) 0.0547(14) Uani 1 1 d . . .
H3 H 0.3155 0.8719 0.4654 0.066 Uiso 1 1 calc R . .
C4 C 0.3201(6) 0.8096(3) 0.3837(3) 0.0564(15) Uani 1 1 d . . .
H4 H 0.3223 0.8339 0.3433 0.068 Uiso 1 1 calc R . .
C5 C 0.3200(5) 0.7455(2) 0.3856(3) 0.0468(12) Uani 1 1 d . . .
H5 H 0.3210 0.7194 0.3465 0.056 Uiso 1 1 calc R . .
C6 C 0.6083(5) 0.7208(2) 0.4674(3) 0.0439(12) Uani 1 1 d . . .
H6 H 0.6049 0.6797 0.4530 0.053 Uiso 1 1 calc R . .
C7 C 0.6207(5) 0.7711(3) 0.4239(3) 0.0506(14) Uani 1 1 d . . .
H7 H 0.6275 0.7696 0.3756 0.061 Uiso 1 1 calc R . .
C8 C 0.6211(6) 0.8244(3) 0.4659(3) 0.0588(16) Uani 1 1 d . . .
H8 H 0.6263 0.8645 0.4498 0.071 Uiso 1 1 calc R . .
C9 C 0.6124(5) 0.8067(2) 0.5363(3) 0.0508(14) Uani 1 1 d . . .
H9 H 0.6135 0.8329 0.5756 0.061 Uiso 1 1 calc R . .
C10 C 0.6017(5) 0.7423(2) 0.5366(3) 0.0404(11) Uani 1 1 d . . .
C11 C 0.3884(4) 0.6040(2) 0.4377(3) 0.0370(10) Uani 1 1 d . . .
C12 C 0.4964(5) 0.5751(2) 0.4676(3) 0.0399(11) Uani 1 1 d . . .
H12 H 0.5333 0.5798 0.5174 0.048 Uiso 1 1 calc R . .
C13 C 0.5518(5) 0.5390(2) 0.4249(3) 0.0493(13) Uani 1 1 d . . .
H13 H 0.6263 0.5196 0.4455 0.059 Uiso 1 1 calc R . .
C14 C 0.4979(6) 0.5318(2) 0.3532(3) 0.0531(15) Uani 1 1 d . . .
H14 H 0.5354 0.5075 0.3242 0.064 Uiso 1 1 calc R . .
C15 C 0.3900(6) 0.5594(2) 0.3232(3) 0.0504(14) Uani 1 1 d . . .
H15 H 0.3530 0.5539 0.2736 0.060 Uiso 1 1 calc R . .
C16 C 0.3345(5) 0.5954(2) 0.3651(3) 0.0428(12) Uani 1 1 d . . .
H16 H 0.2596 0.6141 0.3441 0.051 Uiso 1 1 calc R . .
C17 C 0.1608(4) 0.6330(2) 0.4672(2) 0.0383(11) Uani 1 1 d . . .
C18 C 0.1239(5) 0.5728(2) 0.4518(3) 0.0455(12) Uani 1 1 d . . .
H18 H 0.1820 0.5422 0.4522 0.055 Uiso 1 1 calc R . .
C19 C 0.0025(5) 0.5586(3) 0.4359(3) 0.0549(15) Uani 1 1 d . . .
H19 H -0.0225 0.5179 0.4264 0.066 Uiso 1 1 calc R . .
C20 C -0.0817(5) 0.6029(3) 0.4339(3) 0.0603(17) Uani 1 1 d . . .
H20 H -0.1650 0.5930 0.4220 0.072 Uiso 1 1 calc R . .
C21 C -0.0463(6) 0.6613(3) 0.4488(3) 0.0631(17) Uani 1 1 d . . .
H21 H -0.1053 0.6916 0.4477 0.076 Uiso 1 1 calc R . .
C22 C 0.0752(5) 0.6768(3) 0.4656(3) 0.0487(13) Uani 1 1 d . . .
H22 H 0.0988 0.7175 0.4758 0.058 Uiso 1 1 calc R . .
C23 C 0.7197(4) 0.6500(2) 0.6258(3) 0.0401(11) Uani 1 1 d . . .
C24 C 0.8256(5) 0.6734(2) 0.6124(3) 0.0454(12) Uani 1 1 d . . .
H24 H 0.8263 0.7132 0.5943 0.055 Uiso 1 1 calc R . .
C25 C 0.9288(5) 0.6390(3) 0.6253(3) 0.0538(15) Uani 1 1 d . . .
H25 H 1.0006 0.6554 0.6167 0.065 Uiso 1 1 calc R . .
C26 C 0.9281(5) 0.5815(3) 0.6505(4) 0.0588(15) Uani 1 1 d . . .
H26 H 1.0003 0.5585 0.6613 0.071 Uiso 1 1 calc R . .
C27 C 0.8224(5) 0.5566(3) 0.6603(4) 0.0574(15) Uani 1 1 d . . .
H27 H 0.8210 0.5159 0.6755 0.069 Uiso 1 1 calc R . .
C28 C 0.7196(5) 0.5910(2) 0.6481(3) 0.0471(13) Uani 1 1 d . . .
H28 H 0.6473 0.5738 0.6550 0.057 Uiso 1 1 calc R . .
C29 C 0.6107(4) 0.7544(2) 0.6822(2) 0.0373(10) Uani 1 1 d . . .
C30 C 0.5124(5) 0.7778(2) 0.7031(3) 0.0390(11) Uani 1 1 d . . .
H30 H 0.4343 0.7620 0.6829 0.047 Uiso 1 1 calc R . .
C31 C 0.5263(5) 0.8237(2) 0.7531(3) 0.0482(13) Uani 1 1 d . . .
H31 H 0.4580 0.8395 0.7666 0.058 Uiso 1 1 calc R . .
C32 C 0.6401(6) 0.8467(2) 0.7836(3) 0.0512(14) Uani 1 1 d . . .
H32 H 0.6501 0.8777 0.8187 0.061 Uiso 1 1 calc R . .
C33 C 0.7382(5) 0.8244(3) 0.7626(3) 0.0529(14) Uani 1 1 d . . .
H33 H 0.8159 0.8407 0.7829 0.064 Uiso 1 1 calc R . .
C34 C 0.7253(5) 0.7781(3) 0.7120(3) 0.0520(14) Uani 1 1 d . . .
H34 H 0.7935 0.7629 0.6979 0.062 Uiso 1 1 calc R . .
C35 C 0.2542(5) 0.5551(3) 0.7118(3) 0.0585(15) Uani 1 1 d D . .
C36 C 0.2503(7) 0.5321(5) 0.7676(4) 0.099(3) Uani 1 1 d D . .
C37 C 0.2496(10) 0.5029(7) 0.8367(5) 0.158(6) Uani 1 1 d D . .
H37A H 0.2336 0.5344 0.8697 0.190 Uiso 1 1 calc R . .
H37B H 0.1812 0.4743 0.8280 0.190 Uiso 1 1 calc R . .
C38 C 0.3528(13) 0.4719(8) 0.8718(8) 0.269(13) Uani 1 1 d D . .
H38A H 0.3454 0.4641 0.9213 0.323 Uiso 1 1 calc R . .
H38B H 0.3501 0.4322 0.8480 0.323 Uiso 1 1 calc R . .
C39 C 0.4647(11) 0.4947(8) 0.8776(8) 0.237(12) Uani 1 1 d D . .
H39A H 0.4682 0.5091 0.8293 0.284 Uiso 1 1 calc R . .
H39B H 0.4734 0.5305 0.9091 0.284 Uiso 1 1 calc R . .
C40 C 0.5614(14) 0.4597(8) 0.9023(9) 0.227(10) Uani 1 1 d D . .
H40A H 0.5472 0.4221 0.8737 0.273 Uiso 1 1 calc R . .
H40B H 0.5602 0.4484 0.9520 0.273 Uiso 1 1 calc R . .
C41 C 0.6790(13) 0.4773(8) 0.9048(8) 0.194(8) Uani 1 1 d D . .
H41A H 0.7355 0.4494 0.9354 0.291 Uiso 1 1 calc R . .
H41B H 0.6926 0.5182 0.9246 0.291 Uiso 1 1 calc R . .
H41C H 0.6916 0.4768 0.8561 0.291 Uiso 1 1 calc R . .
C42 C 0.6428(6) 0.6432(3) 0.7777(4) 0.0622(16) Uani 1 1 d D . .
C43 C 0.7470(6) 0.6544(4) 0.8048(5) 0.084(2) Uani 1 1 d D B .
C44 C 0.8736(9) 0.6732(6) 0.8367(7) 0.140(4) Uiso 1 1 d D . .
H44A H 0.9026 0.6960 0.7999 0.168 Uiso 0.50 1 calc PR A 1
H44B H 0.8741 0.7011 0.8770 0.168 Uiso 0.50 1 calc PR A 1
H44C H 0.8862 0.7122 0.8147 0.168 Uiso 0.50 1 calc PR A 2
H44D H 0.8815 0.6808 0.8884 0.168 Uiso 0.50 1 calc PR A 2
C45 C 0.955(2) 0.6265(11) 0.8622(13) 0.158(7) Uiso 0.50 1 d PD B 1
H45A H 0.9146 0.5879 0.8456 0.190 Uiso 0.50 1 calc PR B 1
H45B H 1.0229 0.6306 0.8387 0.190 Uiso 0.50 1 calc PR B 1
C46 C 1.004(3) 0.622(2) 0.9345(13) 0.36(3) Uiso 0.50 1 d PD B 1
H46A H 1.0231 0.5792 0.9466 0.438 Uiso 0.50 1 calc PR B 1
H46B H 1.0801 0.6450 0.9470 0.438 Uiso 0.50 1 calc PR B 1
C47 C 0.930(3) 0.6426(14) 0.9755(16) 0.186(10) Uiso 0.50 1 d PD B 1
H47A H 0.8479 0.6450 0.9441 0.223 Uiso 0.50 1 calc PR B 1
H47B H 0.9557 0.6844 0.9900 0.223 Uiso 0.50 1 calc PR B 1
C48 C 0.923(6) 0.611(3) 1.038(2) 0.41(3) Uiso 0.50 1 d PD B 1
H48A H 0.8745 0.6344 1.0637 0.620 Uiso 0.50 1 calc PR B 1
H48B H 1.0045 0.6058 1.0687 0.620 Uiso 0.50 1 calc PR B 1
H48C H 0.8862 0.5718 1.0245 0.620 Uiso 0.50 1 calc PR B 1
C45' C 0.968(2) 0.6353(11) 0.8310(16) 0.158(7) Uiso 0.50 1 d PD B 2
H45C H 0.9620 0.6288 0.7793 0.190 Uiso 0.50 1 calc PR B 2
H45D H 1.0441 0.6568 0.8512 0.190 Uiso 0.50 1 calc PR B 2
C46' C 0.975(5) 0.5798(12) 0.863(2) 0.36(3) Uiso 0.50 1 d PD B 2
H46C H 1.0595 0.5650 0.8741 0.438 Uiso 0.50 1 calc PR B 2
H46D H 0.9237 0.5505 0.8308 0.438 Uiso 0.50 1 calc PR B 2
C47' C 0.938(3) 0.5851(14) 0.9259(16) 0.186(10) Uiso 0.50 1 d PD B 2
H47C H 1.0093 0.5808 0.9670 0.223 Uiso 0.50 1 calc PR B 2
H47D H 0.8827 0.5514 0.9283 0.223 Uiso 0.50 1 calc PR B 2
C48' C 0.880(7) 0.640(2) 0.934(3) 0.41(3) Uiso 0.50 1 d PD B 2
H48D H 0.8602 0.6402 0.9806 0.620 Uiso 0.50 1 calc PR B 2
H48E H 0.8056 0.6429 0.8955 0.620 Uiso 0.50 1 calc PR B 2
H48F H 0.9331 0.6734 0.9305 0.620 Uiso 0.50 1 calc PR B 2
C1S C 0.1094(7) 0.7456(3) 0.2249(5) 0.133(3) Uani 1 1 d GU . .
H1S H 0.1088 0.7869 0.2377 0.160 Uiso 1 1 calc R . .
C2S C 0.1614(7) 0.7278(4) 0.1700(5) 0.143(3) Uani 1 1 d GU . .
H2S H 0.1965 0.7571 0.1452 0.171 Uiso 1 1 calc R . .
C3S C 0.1622(8) 0.6674(4) 0.1513(4) 0.162(4) Uani 1 1 d GU . .
H3S H 0.1978 0.6552 0.1138 0.194 Uiso 1 1 calc R . .
C4S C 0.1109(8) 0.6246(3) 0.1876(5) 0.167(4) Uani 1 1 d GU . .
H4S H 0.1115 0.5833 0.1749 0.200 Uiso 1 1 calc R . .
C5S C 0.0589(7) 0.6423(4) 0.2425(5) 0.151(4) Uani 1 1 d GU . .
H5S H 0.0238 0.6131 0.2673 0.182 Uiso 1 1 calc R . .
C6S C 0.0581(7) 0.7028(5) 0.2612(4) 0.145(4) Uani 1 1 d GU . .
H6S H 0.0225 0.7149 0.2987 0.174 Uiso 1 1 calc R . .
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 P1 2.2819(13) . ?
Pt1 P2 2.2882(12) . ?
Pt1 Se2 2.4608(6) . ?
Pt1 Se1 2.4639(5) . ?
Se1 C35 1.831(5) . ?
Se2 C42 1.817(6) . ?
P1 C1 1.803(5) . ?
P1 C11 1.814(5) . ?
P1 C17 1.834(5) . ?
P2 C29 1.823(5) . ?
P2 C10 1.824(5) . ?
P2 C23 1.827(5) . ?
Fe1 C1 1.997(5) . ?
Fe1 C10 2.008(6) . ?
Fe1 C2 2.023(5) . ?
Fe1 C5 2.036(6) . ?
Fe1 C6 2.036(5) . ?
Fe1 C9 2.047(6) . ?
Fe1 C3 2.054(6) . ?
Fe1 C8 2.057(6) . ?
Fe1 C4 2.065(6) . ?
Fe1 C7 2.076(5) . ?
Fe1 Cp1 1.637(3) . ?
Fe1 Cp2 1.642(3) . ?
C1 C2 1.426(7) . ?
C1 C5 1.443(7) . ?
C2 C3 1.409(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.424(7) . ?
C6 C10 1.430(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.430(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.434(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.436(7) . ?
C9 H9 0.9500 . ?
C11 C12 1.386(7) . ?
C11 C16 1.391(7) . ?
C12 C13 1.406(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.377(7) . ?
C17 C18 1.410(7) . ?
C18 C19 1.385(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.379(7) . ?
C23 C24 1.401(7) . ?
C24 C25 1.377(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.386(6) . ?
C29 C34 1.399(7) . ?
C30 C31 1.381(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.199(7) . ?
C36 C37 1.477(9) . ?
C37 C38 1.390(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.357(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.340(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.392(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.205(8) . ?
C43 C44 1.489(10) . ?
C44 C45' 1.391(12) . ?
C44 C45 1.402(12) . ?
C44 C48' 1.99(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C45 C46 1.366(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.362(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.404(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C45' C46' 1.372(13) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46' C47' 1.375(13) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47' C48' 1.405(12) . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1S 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
