#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:04:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179438 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/35/4333575.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_4333575
loop_
_publ_author_name
'Sang Ho Lim'
'Jennifer C. Schmitt'
'Jason Shearer'
'Jianhua Jia'
'Marilyn M. Olmstead'
'James C. Fettinger'
'Alan L. Balch'
_publ_section_title
;
 Crystallographic and Computational Studies of Luminescent, Binuclear
 Gold(I) Complexes, AuI2(Ph2P(CH2)nPPh2)2I2 (n= 3-6)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              823
_journal_page_last               831
_journal_paper_doi               10.1021/ic301954n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C60 H64 Au2 I2 P4'
_chemical_formula_sum            'C60 H64 Au2 I2 P4'
_chemical_formula_weight         1556.73
_chemical_name_common            Au2(dpp-hexane)2I2
_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                101.425(5)
_cell_angle_beta                 93.982(5)
_cell_angle_gamma                100.789(5)
_cell_formula_units_Z            1
_cell_length_a                   9.984(2)
_cell_length_b                   11.648(2)
_cell_length_c                   12.673(2)
_cell_measurement_reflns_used    7064
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.18
_cell_volume                     1410.3(4)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18212
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    6.440
_exptl_absorpt_correction_T_max  0.165
_exptl_absorpt_correction_T_min  0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0140
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0103P)²+0.8729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0332
_refine_ls_wR_factor_ref         0.0334
_reflns_number_gt                6287
_reflns_number_total             6463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301954n_si_001_4.cif
_cod_data_source_block           jj76c
_cod_database_code               4333575
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 0.474621(7) 0.357600(6) 0.305113(5) 0.01221(3) Uani 1 1 d .
I1 I 0.640821(13) 0.581968(11) 0.398996(11) 0.01993(3) Uani 1 1 d .
P1 P 0.63468(5) 0.23466(4) 0.28044(4) 0.01159(9) Uani 1 1 d .
P2 P 0.24836(5) 0.33280(4) 0.23879(4) 0.01143(9) Uani 1 1 d .
C1 C 0.58049(19) 0.08468(17) 0.30247(15) 0.0142(4) Uani 1 1 d .
C2 C 0.4518(2) 0.05331(18) 0.33608(16) 0.0170(4) Uani 1 1 d .
H2 H 0.3913 0.1077 0.3408 0.020 Uiso 1 1 calc R
C3 C 0.4109(2) -0.05732(19) 0.36286(18) 0.0223(4) Uani 1 1 d .
H3 H 0.3226 -0.0781 0.3857 0.027 Uiso 1 1 calc R
C4 C 0.4979(2) -0.13697(19) 0.35641(18) 0.0230(4) Uani 1 1 d .
H4 H 0.4699 -0.2121 0.3753 0.028 Uiso 1 1 calc R
C5 C 0.6262(2) -0.10716(19) 0.3223(2) 0.0266(5) Uani 1 1 d .
H5 H 0.6859 -0.1622 0.3172 0.032 Uiso 1 1 calc R
C6 C 0.6678(2) 0.00318(19) 0.29550(18) 0.0220(4) Uani 1 1 d .
H6 H 0.7560 0.0233 0.2723 0.026 Uiso 1 1 calc R
C7 C 0.67471(19) 0.22219(18) 0.14105(15) 0.0151(4) Uani 1 1 d .
C8 C 0.7166(2) 0.32951(19) 0.10750(16) 0.0178(4) Uani 1 1 d .
H8 H 0.7312 0.4034 0.1588 0.021 Uiso 1 1 calc R
C9 C 0.7369(2) 0.3293(2) 0.00025(17) 0.0241(5) Uani 1 1 d .
H9 H 0.7651 0.4026 -0.0218 0.029 Uiso 1 1 calc R
C10 C 0.7160(2) 0.2218(2) -0.07441(18) 0.0289(5) Uani 1 1 d .
H10 H 0.7294 0.2213 -0.1480 0.035 Uiso 1 1 calc R
C11 C 0.6758(2) 0.1154(2) -0.04231(18) 0.0311(5) Uani 1 1 d .
H11 H 0.6621 0.0418 -0.0939 0.037 Uiso 1 1 calc R
C12 C 0.6549(2) 0.1149(2) 0.06548(18) 0.0248(5) Uani 1 1 d .
H12 H 0.6272 0.0412 0.0870 0.030 Uiso 1 1 calc R
C13 C 0.80084(18) 0.28872(17) 0.36237(15) 0.0131(4) Uani 1 1 d .
H13A H 0.8629 0.2335 0.3397 0.016 Uiso 1 1 calc R
H13B H 0.8429 0.3687 0.3510 0.016 Uiso 1 1 calc R
C14 C 0.78305(19) 0.29665(18) 0.48219(15) 0.0145(4) Uani 1 1 d .
H14A H 0.7206 0.3517 0.5041 0.017 Uiso 1 1 calc R
H14B H 0.7399 0.2166 0.4928 0.017 Uiso 1 1 calc R
C15 C 0.91859(19) 0.34088(17) 0.55434(15) 0.0145(4) Uani 1 1 d .
H15A H 0.9631 0.4196 0.5416 0.017 Uiso 1 1 calc R
H15B H 0.9798 0.2843 0.5337 0.017 Uiso 1 1 calc R
C16 C 0.0972(2) 0.64660(18) 0.32544(15) 0.0157(4) Uani 1 1 d .
H16A H 0.1332 0.7269 0.3119 0.019 Uiso 1 1 calc R
H16B H 0.0053 0.6165 0.2840 0.019 Uiso 1 1 calc R
C17 C 0.1920(2) 0.56302(17) 0.28201(15) 0.0149(4) Uani 1 1 d .
H17A H 0.1968 0.5612 0.2040 0.018 Uiso 1 1 calc R
H17B H 0.2856 0.5950 0.3200 0.018 Uiso 1 1 calc R
C18 C 0.14253(19) 0.43572(17) 0.29726(15) 0.0134(4) Uani 1 1 d .
H18A H 0.0468 0.4058 0.2632 0.016 Uiso 1 1 calc R
H18B H 0.1430 0.4372 0.3757 0.016 Uiso 1 1 calc R
C19 C 0.2304(2) 0.33267(17) 0.09500(15) 0.0151(4) Uani 1 1 d .
C20 C 0.1042(2) 0.33269(18) 0.03990(16) 0.0165(4) Uani 1 1 d .
H20 H 0.0246 0.3299 0.0771 0.020 Uiso 1 1 calc R
C21 C 0.0949(2) 0.33672(19) -0.06900(16) 0.0188(4) Uani 1 1 d .
H21 H 0.0090 0.3372 -0.1059 0.023 Uiso 1 1 calc R
C22 C 0.2101(2) 0.34009(19) -0.12444(16) 0.0208(4) Uani 1 1 d .
H22 H 0.2028 0.3426 -0.1990 0.025 Uiso 1 1 calc R
C23 C 0.3350(2) 0.3397(2) -0.07112(18) 0.0284(5) Uani 1 1 d .
H23 H 0.4141 0.3418 -0.1089 0.034 Uiso 1 1 calc R
C24 C 0.3452(2) 0.3363(2) 0.03848(17) 0.0251(5) Uani 1 1 d .
H24 H 0.4317 0.3364 0.0750 0.030 Uiso 1 1 calc R
C25 C 0.15120(19) 0.18805(17) 0.25141(16) 0.0148(4) Uani 1 1 d .
C26 C 0.1426(2) 0.16701(19) 0.35565(17) 0.0204(4) Uani 1 1 d .
H26 H 0.1816 0.2291 0.4166 0.024 Uiso 1 1 calc R
C27 C 0.0775(2) 0.0560(2) 0.37101(19) 0.0242(5) Uani 1 1 d .
H27 H 0.0723 0.0428 0.4423 0.029 Uiso 1 1 calc R
C28 C 0.0204(2) -0.0351(2) 0.2831(2) 0.0261(5) Uani 1 1 d .
H28 H -0.0234 -0.1110 0.2937 0.031 Uiso 1 1 calc R
C29 C 0.0276(3) -0.0147(2) 0.1804(2) 0.0355(6) Uani 1 1 d .
H29 H -0.0122 -0.0770 0.1199 0.043 Uiso 1 1 calc R
C30 C 0.0920(3) 0.0955(2) 0.16392(19) 0.0291(5) Uani 1 1 d .
H30 H 0.0958 0.1080 0.0923 0.035 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'
I I -0.4742 1.8119 '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
P2 Au1 P1 133.042(19) . .
P2 Au1 I1 123.086(15) . .
P1 Au1 I1 102.311(19) . .
C1 P1 C7 107.95(9) . .
C1 P1 C13 103.45(9) . .
C7 P1 C13 104.61(9) . .
C1 P1 Au1 116.02(7) . .
C7 P1 Au1 107.01(6) . .
C13 P1 Au1 116.98(6) . .
C19 P2 C25 105.77(9) . .
C19 P2 C18 104.19(9) . .
C25 P2 C18 102.53(9) . .
C19 P2 Au1 111.41(6) . .
C25 P2 Au1 110.60(6) . .
C18 P2 Au1 121.02(6) . .
C2 C1 C6 118.94(18) . .
C2 C1 P1 118.59(15) . .
C6 C1 P1 122.26(15) . .
C1 C2 C3 120.38(19) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 120.4(2) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 119.9(2) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C4 C5 C6 120.1(2) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C1 120.4(2) . .
C5 C6 H6 119.8 . .
C1 C6 H6 119.8 . .
C12 C7 C8 118.96(18) . .
C12 C7 P1 124.17(16) . .
C8 C7 P1 116.63(15) . .
C9 C8 C7 120.8(2) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C10 C9 C8 119.7(2) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C11 C10 C9 120.1(2) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 120.5(2) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C7 C12 C11 119.9(2) . .
C7 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C14 C13 P1 110.16(13) . .
C14 C13 H13A 109.6 . .
P1 C13 H13A 109.6 . .
C14 C13 H13B 109.6 . .
P1 C13 H13B 109.6 . .
H13A C13 H13B 108.1 . .
C15 C14 C13 112.42(15) . .
C15 C14 H14A 109.1 . .
C13 C14 H14A 109.1 . .
C15 C14 H14B 109.1 . .
C13 C14 H14B 109.1 . .
H14A C14 H14B 107.9 . .
C14 C15 C16 113.35(16) . 2_666
C14 C15 H15A 108.9 . .
C16 C15 H15A 108.9 2_666 .
C14 C15 H15B 108.9 . .
C16 C15 H15B 108.9 2_666 .
H15A C15 H15B 107.7 . .
C15 C16 C17 114.81(16) 2_666 .
C15 C16 H16A 108.6 2_666 .
C17 C16 H16A 108.6 . .
C15 C16 H16B 108.6 2_666 .
C17 C16 H16B 108.6 . .
H16A C16 H16B 107.5 . .
C18 C17 C16 112.26(16) . .
C18 C17 H17A 109.2 . .
C16 C17 H17A 109.2 . .
C18 C17 H17B 109.2 . .
C16 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C17 C18 P2 112.88(13) . .
C17 C18 H18A 109.0 . .
P2 C18 H18A 109.0 . .
C17 C18 H18B 109.0 . .
P2 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C24 C19 C20 118.76(18) . .
C24 C19 P2 119.65(15) . .
C20 C19 P2 121.56(15) . .
C21 C20 C19 120.10(18) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C22 C21 C20 120.59(18) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C23 C22 C21 119.88(19) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C22 C23 C24 119.9(2) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C19 C24 C23 120.82(19) . .
C19 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C30 C25 C26 118.22(19) . .
C30 C25 P2 124.19(17) . .
C26 C25 P2 117.49(15) . .
C27 C26 C25 120.6(2) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C28 C27 C26 120.4(2) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C29 C28 C27 119.4(2) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C28 C29 C30 120.9(2) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C29 C30 C25 120.6(2) . .
C29 C30 H30 119.7 . .
C25 C30 H30 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P2 2.2997(6) .
Au1 P1 2.3347(6) .
Au1 I1 2.8052(4) .
P1 C1 1.812(2) .
P1 C7 1.822(2) .
P1 C13 1.8269(19) .
P2 C19 1.818(2) .
P2 C25 1.824(2) .
P2 C18 1.8258(19) .
C1 C2 1.389(3) .
C1 C6 1.399(3) .
C2 C3 1.392(3) .
C2 H2 0.9500 .
C3 C4 1.380(3) .
C3 H3 0.9500 .
C4 C5 1.385(3) .
C4 H4 0.9500 .
C5 C6 1.390(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.388(3) .
C7 C8 1.399(3) .
C8 C9 1.388(3) .
C8 H8 0.9500 .
C9 C10 1.382(3) .
C9 H9 0.9500 .
C10 C11 1.378(4) .
C10 H10 0.9500 .
C11 C12 1.397(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.528(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.521(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.524(3) 2_666
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C15 1.523(3) 2_666
C16 C17 1.533(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.527(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C24 1.392(3) .
C19 C20 1.398(3) .
C20 C21 1.387(3) .
C20 H20 0.9500 .
C21 C22 1.387(3) .
C21 H21 0.9500 .
C22 C23 1.378(3) .
C22 H22 0.9500 .
C23 C24 1.395(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.392(3) .
C25 C26 1.396(3) .
C26 C27 1.391(3) .
C26 H26 0.9500 .
C27 C28 1.381(3) .
C27 H27 0.9500 .
C28 C29 1.372(4) .
C28 H28 0.9500 .
C29 C30 1.387(3) .
C29 H29 0.9500 .
C30 H30 0.9500 .
