#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010127.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_2010127
loop_
_publ_author_name
'Staples, R.J.'
'Wang, S.'
'Fackler, J.P.Jr'
_publ_section_title
;
 3,5-Diphenyl-1,2-dithiolium diiodoauride(I)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1580
_journal_page_last               1582
_journal_paper_doi               10.1107/S0108270194000582
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H11 Au I2 S2'
_chemical_formula_weight         706.06
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 95.594(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.5238(8)
_cell_length_b                   22.525(4)
_cell_length_c                   10.6280(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12.25
_cell_volume                     1792.6(4)
_diffrn_measurement_device       R3m/E
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2672
_diffrn_reflns_theta_max         22.7
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.82
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.62
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.010
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1666
_refine_ls_R_factor_obs          0.0307
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.00100Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0336
_reflns_number_observed          1666
_reflns_number_total             2638
_reflns_observed_criterion       F~o~^2^>3\s(F~o~)^2^
_cod_data_source_file            st1091.cif
_cod_data_source_block           st1091_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
0.00100F~o~^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~o~) + 0.00100F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H11 Au1 I2 S2'
_cod_database_code               2010127
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Au(1) .24940(10) -.04970(10) .17940(10) .0570(10)
I(1) .28970(10) .05760(10) .24860(10) .0660(10)
I(2) .20970(10) -.15630(10) .10470(10) .0700(10)
S(1) .7160(4) -.41350(10) -.3881(3) .0590(10)
S(2) .7723(4) -.50130(10) -.3781(3) .0570(10)
C(1) .7672(13) -.5066(4) -.2173(9) .048(4)
C(2) .7316(14) -.4552(4) -.1561(10) .049(4)
C(3) .7111(14) -.4038(4) -.2277(10) .049(4)
C(10) .8043(15) -.5654(4) -.1617(9) .048(4)
C(11) .8042(16) -.6156(5) -.2340(11) .060(4)
C(12) .8473(17) -.6697(5) -.1828(11) .068(5)
C(13) .8892(16) -.6746(5) -.0520(12) .067(5)
C(14) .8841(15) -.6250(5) .0235(11) .062(4)
C(15) .8407(15) -.5717(5) -.0303(11) .057(4)
C(20) .6752(14) -.3440(4) -.1804(11) .051(4)
C(21) .5788(16) -.3354(5) -.0803(11) .062(5)
C(22) .5462(18) -.2796(5) -.0391(12) .071(5)
C(23) .6013(18) -.2302(5) -.0993(12) .078(5)
C(24) .6974(18) -.2391(6) -.2023(14) .091(6)
C(25) .7314(16) -.2939(5) -.2438(12) .063(5)
H(11) .7720 -.6128 -.3235 .080
H(12) .8493 -.7041 -.2359 .080
H(13) .9217 -.7124 -.0150 .080
H(14) .9107 -.6282 .1134 .080
H(15) .8350 -.5375 .0230 .080
H(21) .5327 -.3691 -.0385 .080
H(22) .4833 -.2749 .0346 .080
H(23) .5745 -.1909 -.0717 .080
H(24) .7413 -.2054 -.2451 .080
H(25) .7942 -.2987 -.3176 .080
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
I(1) Au(1) I(2) 178.6 yes
S(1) S(2) C(1) 95.4(4) yes
S(2) C(1) C(10) 116.2(7) yes
C(1) C(2) C(3) 117.6(10) yes
S(1) C(3) C(20) 118.4(8) yes
C(1) C(10) C(11) 122.1(9) yes
C(11) C(10) C(15) 117.7(9) yes
C(11) C(12) C(13) 119.3(10) yes
C(13) C(14) C(15) 119.5(11) yes
C(3) C(20) C(21) 121.8(10) yes
C(21) C(20) C(25) 118.2(10) yes
C(21) C(22) C(23) 121.9(12) yes
C(23) C(24) C(25) 121.6(12) yes
S(2) S(1) C(3) 95.5(4) yes
S(2) C(1) C(2) 116.1(8) yes
C(2) C(1) C(10) 127.7(9) yes
S(1) C(3) C(2) 115.2(8) yes
C(2) C(3) C(20) 126.3(10) yes
C(1) C(10) C(15) 120.2(9) yes
C(10) C(11) C(12) 121.9(10) yes
C(12) C(13) C(14) 119.9(10) yes
C(10) C(15) C(14) 121.6(10) yes
C(3) C(20) C(25) 119.9(10) yes
C(20) C(21) C(22) 120.7(11) yes
C(22) C(23) C(24) 117.2(12) yes
C(20) C(25) C(24) 120.3(12) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au(1) I(1) 2.5360(10) yes
S(1) S(2) 2.024(4) yes
S(2) C(1) 1.717(10) yes
C(1) C(10) 1.467(14) yes
C(3) C(20) 1.472(14) yes
C(10) C(15) 1.404(15) yes
C(12) C(13) 1.400(17) yes
C(14) C(15) 1.354(15) yes
C(20) C(25) 1.400(15) yes
C(22) C(23) 1.369(18) yes
C(24) C(25) 1.344(17) yes
Au(1) I(2) 2.5380(10) yes
S(1) C(3) 1.723(11) yes
C(1) C(2) 1.368(14) yes
C(2) C(3) 1.385(14) yes
C(10) C(11) 1.367(15) yes
C(11) C(12) 1.360(15) yes
C(13) C(14) 1.378(16) yes
C(20) C(21) 1.359(17) yes
C(21) C(22) 1.361(17) yes
C(23) C(24) 1.39(2) yes
