#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009542.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_2009542
loop_
_publ_author_name
'Ara, I.'
'Milagros, T.'
_publ_section_title
;
 Tetra-n-butylammonium
 tris(perfluorophenyl)(triphenylphosphine)platinate(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              375
_journal_page_last               377
_journal_paper_doi               10.1107/S0108270193008649
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C52 H51 F15 N1 P1 Pt1'
_chemical_formula_sum            'C52 H51 F15 N P Pt'
_chemical_formula_weight         1201.023
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'IntTabIV pp. 55, 99, 149'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.903(2)
_cell_length_b                   20.019(4)
_cell_length_c                   21.640(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    291
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11.5
_cell_volume                     5156.5(15)
_diffrn_measurement_device       'Siemens/Stoe AED2'
_diffrn_measurement_method       ω/θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  2.82
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10322
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  45
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1/0387
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     636
_refine_ls_number_reflns         5025
_refine_ls_R_factor_obs          0.0391
_refine_ls_shift/esd_max         -0.115
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0004F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0411
_reflns_number_observed          5025
_reflns_number_total             8474
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            hu1049.cif
_cod_data_source_block           hu1049_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0004F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5156.3(15)
_cod_original_formula_sum        'C52 H51 F15 N1 P1 Pt1'
_cod_database_code               2009542
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pt .10020(10) -.01130(10) .18200(10) .0470(10)
P .1293(3) .08480(10) .2361(2) .0530(10)
F(1) .2802(6) .0469(4) .0869(3) .078(3)
F(2) .2643(8) .1088(4) -.0210(4) .107(4)
F(3) .0586(8) .1380(4) -.0701(3) .114(4)
F(4) -.1286(7) .1029(5) -.0068(4) .108(4)
F(5) -.1138(6) .0401(4) .1011(3) .084(3)
F(6) .2400(6) -.1018(4) .0825(4) .076(3)
F(7) .1863(8) -.2141(4) .0230(4) .101(4)
F(8) -.0176(7) -.2711(3) .0377(4) .104(4)
F(9) -.1690(7) -.2145(4) .1150(4) .099(4)
F(10) -.1181(5) -.1043(3) .1774(4) .077(3)
F(11) -.0594(8) -.0438(5) .3004(4) .112(4)
F(12) -.0474(12) -.1300(6) .3916(5) .186(7)
F(13) .1398(12) -.2098(4) .4016(4) .178(7)
F(14) .3135(10) -.1944(4) .3209(5) .147(5)
F(15) .2973(7) -.1090(4) .2270(4) .095(3)
C(1) .0861(10) .0409(4) .0999(5) .045(4)
C(2) .1776(11) .0594(7) .0654(6) .056(5)
C(3) .1685(13) .0906(7) .0103(6) .066(6)
C(4) .0656(15) .1067(6) -.0137(6) .077(7)
C(5) -.0278(13) .0901(7) .0182(7) .073(6)
C(6) -.0141(11) .0566(6) .0733(6) .057(5)
C(7) .0643(9) -.0967(5) .1330(5) .044(4)
C(8) .1361(10) -.1274(5) .0930(5) .050(4)
C(9) .1103(13) -.1849(5) .0609(5) .067(5)
C(10) .0058(13) -.2150(6) .0684(6) .067(5)
C(11) -.0679(10) -.1848(7) .1077(6) .066(5)
C(12) -.0371(11) -.1290(5) .1389(6) .056(5)
C(13) .1164(12) -.0721(5) .2570(5) .053(5)
C(14) .0359(15) -.0806(7) .3016(7) .084(7)
C(15) .039(2) -.1259(9) .3507(8) .110(9)
C(16) .133(3) -.1640(9) .3560(8) .120(12)
C(17) .2171(18) -.1562(7) .3151(9) .104(8)
C(18) .2095(14) -.1114(6) .2663(7) .069(6)
C(19) .1926(10) .0743(5) .3130(7) .059(4)
C(20) .1503(12) .1046(6) .3651(6) .071(6)
C(21) .2042(14) .0951(7) .4209(6) .086(6)
C(22) .2989(14) .0567(7) .4265(7) .085(6)
C(23) .3394(11) .0265(6) .3754(7) .082(6)
C(24) .2878(10) .0341(5) .3198(7) .065(4)
C(25) .2174(12) .1488(6) .2003(5) .062(5)
C(26) .3284(16) .1583(7) .2156(7) .094(7)
C(27) .3942(17) .2046(8) .1848(9) .127(8)
C(28) .350(2) .2428(8) .1396(10) .131(11)
C(29) .238(2) .2354(8) .1234(8) .117(9)
C(30) .1708(15) .1877(6) .1525(6) .088(6)
C(31) -.0003(13) .1298(7) .2494(5) .0064(5)
C(32) .0006(13) .1972(7) .2702(6) .076(6)
C(33) -.0966(16) .2300(6) .2800(6) .083(6)
C(34) -.1962(16) .1998(8) .2703(7) .091(7)
C(35) -.2011(13) .1345(8) .2502(7) .089(7)
C(36) -.1009(14) .0995(6) .2400(6) .074(5)
N -.0863(10) .0527(5) .5989(5) .072(4)
C(37) -.0255(11) -.0105(8) .5809(7) .092(6)
C(38) -.0989(16) -.0718(7) .5732(7) .100(7)
C(39) -.0382(15) -.1303(8) .5471(9) .116(8)
C(40) -.1022(18) -.1922(8) .5434(9) .147(10)
C(41) -.1815(11) .0699(7) .5546(6) .084(6)
C(42) -.1502(14) .0785(9) .4867(7) .111(8)
C(43) -.2513(18) .0996(13) .4470(10) .188(14)
C(44) -.344(3) .0607(16) .4431(14) .28(2)
C(45) -.0006(12) .1071(8) .6024(8) .091(7)
C(46) -.0414(12) .1766(8) .6193(8) .107(8)
C(47) .0483(14) .2287(8) .6240(8) .116(8)
C(48) .0036(17) .2975(8) .6398(9) .138(9)
C(49) -.1397(12) .0440(7) .6610(6) .092(6)
C(50) -.0639(11) .0208(9) .7127(6) .108(7)
C(51) -.1252(17) .0258(9) .7753(7) .136(9)
C(52) -.131(2) .0876(10) .8034(10) .211(16)
H(20A) .0854 .1329 .3621 ?
H(21A) .1741 .1169 .4567 ?
H(22A) .3341 .0504 .4660 ?
H(23A) .4050 -.0013 .3784 ?
H(24A) .3184 .0126 .2839 ?
H(26A) .3603 .1333 .2491 ?
H(27A) .4728 .2092 .1938 ?
H(28A) .3956 .2745 .1181 ?
H(29A) .2074 .2643 .0923 ?
H(30A) .0942 .1814 .1399 ?
H(32A) .0711 .2185 .2789 ?
H(33A) -.0945 .2758 .2932 ?
H(34A) -.2639 .2248 .2774 ?
H(35A) -.2724 .1129 .2444 ?
H(36A) -.1023 .0543 .2254 ?
H(37A) .0288 -.0202 .6125 ?
H(37B) .0142 -.0030 .5430 ?
H(38A) -.1586 -.0609 .5451 ?
H(38B) -.1316 -.0834 .6123 ?
H(39A) .0256 -.1377 .5734 ?
H(39B) -.0109 -.1193 .5066 ?
H(40A) -.0650 -.2331 .5315 ?
H(40B) -.1624 -.1847 .5147 ?
H(40C) -.1358 -.1995 .5832 ?
H(41A) -.2164 .1109 .5673 ?
H(41B) -.2373 .0353 .5569 ?
H(42A) -.1246 .0359 .4721 ?
H(42B) -.0878 .1088 .4850 ?
H(43A) -.2241 .0996 .4053 ?
H(43B) -.2697 .1448 .4579 ?
H(45A) .0330 .1105 .5622 ?
H(45B) .0570 .0937 .6308 ?
H(46A) -.0772 .1738 .6590 ?
H(46B) -.0959 .1919 .5898 ?
H(47A) .0865 .2304 .5849 ?
H(47B) .1011 .2152 .6551 ?
H(49A) -.2016 .0135 .6576 ?
H(49B) -.1694 .0866 .6733 ?
H(50A) .0017 .0486 .7145 ?
H(50B) -.0408 -.0241 .7039 ?
H(51A) -.0872 -.0022 .8047 ?
H(51B) -.1991 .0077 .7693 ?
H(52A) -.1713 .0855 .8417 ?
H(52B) -.0572 .1056 .8107 ?
H(52C) -.1704 .1157 .7749 ?
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
P Pt C(1) 91.6(3) yes
C(1) Pt C(7) 87.7(4) yes
C(1) Pt C(13) 173.6(4) yes
Pt P C(19) 115.5(4) yes
C(19) P C(25) 103.2(5) yes
C(19) P C(31) 105.2(6) yes
Pt C(1) C(2) 122.7(9) yes
Pt C(7) C(8) 124.9(8) yes
Pt C13 C(14) 124.7(11) yes
P Pt C(7) 176.7(3) yes
P Pt C(13) 94.6(3) yes
C(7) Pt C(13) 86.2(4) yes
Pt P C(25) 117.5(4) yes
Pt P C(31) 111.9(5) yes
C(25) P C(31) 102.0(6) yes
Pt C(1) C(6) 123.5(9) yes
Pt C(7) C(12) 121.7(8) yes
Pt C(13) C(18) 122.3(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt P 2.279(3) yes
Pt C(7) 2.057(10) yes
P C(19) 1.838(14) yes
P C(31) 1.809(15) yes
F(2) C(3) 1.375(17) yes
F(4) C(5) 1.343(18) yes
F(6) C(8) 1.359(14) yes
F(8) C(10) 1.335(14) yes
F(10) C(12) 1.366(14) yes
F(12) C(15) 1.36(3) yes
F(14) C(17) 1.39(2) yes
Pt C(1) 2.066(10) yes
Pt C(13) 2.038(11) yes
P C(25) 1.828(13) yes
F(1) C(2) 1.330(15) yes
F(3) C(4) 1.375(15) yes
F(5) C(6) 1.371(15) yes
F(7) C(9) 1.354(16) yes
F(9) C(11) 1.352(15) yes
F(11) C(14) 1.35(2) yes
F(13) C(16) 1.35(2) yes
F(15) C(18) 1.348(18) yes
