#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:04:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179878 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/74/7017436.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_7017436
loop_
_publ_author_name
'Taouss, Christina'
'Jones, Peter G.'
_publ_section_title
;
 Halogenation of (phosphine chalcogenide)gold(i) halides; some unexpected
 products.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11687
_journal_page_last               11689
_journal_paper_doi               10.1039/c1dt11476j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C18 H15 Au Br5 P Se'
_chemical_formula_weight         937.75
_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                84.594(4)
_cell_angle_beta                 76.871(4)
_cell_angle_gamma                62.835(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7461(4)
_cell_length_b                   9.4386(5)
_cell_length_c                   16.4508(7)
_cell_measurement_reflns_used    41477
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8474
_cell_measurement_theta_min      2.3833
_cell_volume                     1176.58(11)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω 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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            86646
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    16.359
_exptl_absorpt_correction_T_max  0.2915
_exptl_absorpt_correction_T_min  0.1384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         6278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0175P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0343
_refine_ls_wR_factor_ref         0.0348
_reflns_number_gt                5254
_reflns_number_total             6278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11476j.txt
_cod_data_source_block           korea
_cod_original_cell_volume        1176.58(10)
_cod_database_code               7017436
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
Au1 Au 1.0000 0.0000 1.0000 0.00981(3) Uani 1 2 d S
Au2 Au 1.0000 0.0000 0.5000 0.01291(4) Uani 1 2 d S
Br1 Br 0.44498(4) 0.13547(3) 0.632484(17) 0.01619(6) Uani 1 1 d .
Br2 Br 0.83792(4) -0.15630(3) 0.537491(17) 0.01884(6) Uani 1 1 d .
Br3 Br 0.89552(4) 0.10735(3) 0.641268(17) 0.02037(6) Uani 1 1 d .
Br4 Br 1.06327(4) 0.05131(3) 0.851954(16) 0.01642(6) Uani 1 1 d .
Br5 Br 1.17442(4) -0.28347(3) 0.971606(16) 0.01668(6) Uani 1 1 d .
P P 0.15923(9) 0.47435(8) 0.74404(4) 0.01018(14) Uani 1 1 d .
Se Se 0.14621(4) 0.29917(3) 0.667740(16) 0.01369(6) Uani 1 1 d .
C11 C 0.2571(3) 0.5881(3) 0.68058(16) 0.0110(5) Uani 1 1 d .
C12 C 0.2773(3) 0.5900(3) 0.59396(16) 0.0135(6) Uani 1 1 d .
H12 H 0.2397 0.5301 0.5673 0.016 Uiso 1 1 calc R
C13 C 0.3528(4) 0.6804(3) 0.54750(16) 0.0140(6) Uani 1 1 d .
H13 H 0.3686 0.6814 0.4884 0.017 Uiso 1 1 calc R
C14 C 0.4057(4) 0.7695(3) 0.58623(17) 0.0171(6) Uani 1 1 d .
H14 H 0.4574 0.8311 0.5536 0.020 Uiso 1 1 calc R
C15 C 0.3838(4) 0.7693(3) 0.67229(17) 0.0198(6) Uani 1 1 d .
H15 H 0.4189 0.8316 0.6987 0.024 Uiso 1 1 calc R
C16 C 0.3106(4) 0.6780(3) 0.71966(17) 0.0164(6) Uani 1 1 d .
H16 H 0.2967 0.6764 0.7787 0.020 Uiso 1 1 calc R
C21 C -0.0701(3) 0.5942(3) 0.78407(15) 0.0109(5) Uani 1 1 d .
C22 C -0.1440(4) 0.7585(3) 0.77294(16) 0.0163(6) Uani 1 1 d .
H22 H -0.0723 0.8076 0.7464 0.020 Uiso 1 1 calc R
C23 C -0.3233(4) 0.8499(3) 0.80094(17) 0.0181(6) Uani 1 1 d .
H23 H -0.3744 0.9621 0.7940 0.022 Uiso 1 1 calc R
C24 C -0.4275(4) 0.7781(3) 0.83883(16) 0.0170(6) Uani 1 1 d .
H24 H -0.5502 0.8412 0.8574 0.020 Uiso 1 1 calc R
C25 C -0.3543(4) 0.6142(3) 0.85004(17) 0.0182(6) Uani 1 1 d .
H25 H -0.4268 0.5660 0.8769 0.022 Uiso 1 1 calc R
C26 C -0.1761(4) 0.5212(3) 0.82209(16) 0.0147(6) Uani 1 1 d .
H26 H -0.1260 0.4090 0.8286 0.018 Uiso 1 1 calc R
C31 C 0.2811(3) 0.3800(3) 0.82406(16) 0.0116(5) Uani 1 1 d .
C32 C 0.1988(4) 0.3517(3) 0.90229(16) 0.0145(6) Uani 1 1 d .
H32 H 0.0752 0.3875 0.9150 0.017 Uiso 1 1 calc R
C33 C 0.2963(4) 0.2719(3) 0.96111(17) 0.0181(6) Uani 1 1 d .
H33 H 0.2400 0.2527 1.0145 0.022 Uiso 1 1 calc R
C34 C 0.4758(4) 0.2194(3) 0.94303(17) 0.0201(6) Uani 1 1 d .
H34 H 0.5426 0.1634 0.9839 0.024 Uiso 1 1 calc R
C35 C 0.5599(4) 0.2480(3) 0.86498(17) 0.0184(6) Uani 1 1 d .
H35 H 0.6831 0.2136 0.8531 0.022 Uiso 1 1 calc R
C36 C 0.4629(3) 0.3267(3) 0.80504(17) 0.0141(6) Uani 1 1 d .
H36 H 0.5194 0.3443 0.7513 0.017 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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
Br4 Au1 Br4 180.0 . 2_757
Br4 Au1 Br5 89.635(10) . .
Br4 Au1 Br5 90.365(10) 2_757 .
Br4 Au1 Br5 90.365(10) . 2_757
Br4 Au1 Br5 89.635(10) 2_757 2_757
Br5 Au1 Br5 180.0 . 2_757
Br3 Au2 Br3 180.0 2_756 .
Br3 Au2 Br2 90.517(10) 2_756 .
Br3 Au2 Br2 89.484(10) . .
Br3 Au2 Br2 89.484(10) 2_756 2_756
Br3 Au2 Br2 90.516(10) . 2_756
Br2 Au2 Br2 180.0 . 2_756
C11 P C21 111.46(12) . .
C11 P C31 108.57(12) . .
C21 P C31 113.27(12) . .
C11 P Se 111.30(9) . .
C21 P Se 100.05(9) . .
C31 P Se 112.05(8) . .
P Se Br1 97.10(2) . .
C12 C11 C16 120.3(2) . .
C12 C11 P 121.1(2) . .
C16 C11 P 118.6(2) . .
C13 C12 C11 119.0(2) . .
C12 C13 C14 120.7(2) . .
C13 C14 C15 120.4(3) . .
C16 C15 C14 119.7(3) . .
C15 C16 C11 119.9(2) . .
C22 C21 C26 120.3(2) . .
C22 C21 P 119.8(2) . .
C26 C21 P 119.7(2) . .
C23 C22 C21 119.5(3) . .
C24 C23 C22 120.1(3) . .
C23 C24 C25 120.6(3) . .
C26 C25 C24 120.1(3) . .
C25 C26 C21 119.4(3) . .
C32 C31 C36 120.2(2) . .
C32 C31 P 121.0(2) . .
C36 C31 P 118.7(2) . .
C33 C32 C31 119.9(3) . .
C32 C33 C34 120.3(3) . .
C33 C34 C35 120.4(3) . .
C36 C35 C34 119.7(3) . .
C35 C36 C31 119.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Br4 2.4254(3) .
Au1 Br4 2.4254(3) 2_757
Au1 Br5 2.4267(3) .
Au1 Br5 2.4267(3) 2_757
Au2 Br3 2.4281(3) 2_756
Au2 Br3 2.4282(3) .
Au2 Br2 2.4305(3) .
Au2 Br2 2.4305(3) 2_756
Br1 Se 2.3121(4) .
P C11 1.788(3) .
P C21 1.790(3) .
P C31 1.792(3) .
P Se 2.2250(7) .
C11 C12 1.395(4) .
C11 C16 1.399(4) .
C12 C13 1.382(4) .
C13 C14 1.385(4) .
C14 C15 1.385(4) .
C15 C16 1.382(4) .
C21 C22 1.393(4) .
C21 C26 1.401(4) .
C22 C23 1.388(4) .
C23 C24 1.380(4) .
C24 C25 1.390(4) .
C25 C26 1.383(4) .
C31 C32 1.391(4) .
C31 C36 1.398(4) .
C32 C33 1.372(4) .
C33 C34 1.380(4) .
C34 C35 1.396(4) .
C35 C36 1.382(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C11 P Se Br1 68.41(9)
C21 P Se Br1 -173.69(9)
C31 P Se Br1 -53.38(10)
C21 P C11 C12 -95.8(2)
C31 P C11 C12 138.8(2)
Se P C11 C12 15.0(2)
C21 P C11 C16 83.1(2)
C31 P C11 C16 -42.3(2)
Se P C11 C16 -166.14(19)
C16 C11 C12 C13 0.8(4)
P C11 C12 C13 179.7(2)
C11 C12 C13 C14 -0.8(4)
C12 C13 C14 C15 0.0(4)
C13 C14 C15 C16 0.8(4)
C14 C15 C16 C11 -0.8(4)
C12 C11 C16 C15 0.0(4)
P C11 C16 C15 -178.9(2)
C11 P C21 C22 -8.0(3)
C31 P C21 C22 114.8(2)
Se P C21 C22 -125.8(2)
C11 P C21 C26 168.2(2)
C31 P C21 C26 -69.0(2)
Se P C21 C26 50.5(2)
C26 C21 C22 C23 1.0(4)
P C21 C22 C23 177.2(2)
C21 C22 C23 C24 -0.6(4)
C22 C23 C24 C25 0.6(4)
C23 C24 C25 C26 -0.9(4)
C24 C25 C26 C21 1.3(4)
C22 C21 C26 C25 -1.3(4)
P C21 C26 C25 -177.6(2)
C11 P C31 C32 148.2(2)
C21 P C31 C32 23.8(3)
Se P C31 C32 -88.4(2)
C11 P C31 C36 -35.5(2)
C21 P C31 C36 -159.8(2)
Se P C31 C36 87.9(2)
C36 C31 C32 C33 0.4(4)
P C31 C32 C33 176.6(2)
C31 C32 C33 C34 -0.1(4)
C32 C33 C34 C35 0.5(4)
C33 C34 C35 C36 -1.3(4)
C34 C35 C36 C31 1.6(4)
C32 C31 C36 C35 -1.1(4)
P C31 C36 C35 -177.4(2)
