#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:32:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179333 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/30/4323046.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_4323046
loop_
_publ_author_name
'Manuel Bardají'
'Antonio Laguna'
'Víctor M. Orera'
'M. Dolores Villacampa'
_publ_contact_author_email       dvilla@posta.unizar.es
_publ_section_title
;
 Synthesis, Structural Characterization, and Luminescence Studies of
 Gold(I) and Gold(III) Complexes with a Triphosphine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5125
_journal_page_last               5130
_journal_paper_doi               10.1021/ic9801342
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C67 H60 Au4 Cl4 F6 O6 P6 S2'
_chemical_formula_weight         2254.76
_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
_cell_angle_alpha                107.21(2)
_cell_angle_beta                 102.02(2)
_cell_angle_gamma                108.50(2)
_cell_formula_units_Z            1
_cell_length_a                   11.167(2)
_cell_length_b                   13.495(3)
_cell_length_c                   15.468(3)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     1990.7(9)
_computing_cell_refinement       'Siemens xscans'
_computing_data_collection       'Siemens xscans'
_computing_data_reduction        'Siemens xscans'
_computing_molecular_graphics    'Siemens xp'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       omega/theta
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7613
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.713
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.558
_refine_diff_density_min         -2.424
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.955
_refine_ls_goodness_of_fit_obs   1.147
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6785
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      0.994
_refine_ls_restrained_S_obs      1.143
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_obs          0.0632
_refine_ls_shift/esd_max         0.048
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0989P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1825
_refine_ls_wR_factor_obs         0.1583
_reflns_number_observed          3993
_reflns_number_total             6795
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9801342_1.cif
_cod_data_source_block           pepona
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0989P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0989P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1990.7(7)
_cod_database_code               4323046
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Au1 Au 1.45439(7) 0.68111(6) 0.53927(4) 0.0339(2) Uani 1 d . .
Au2 Au 1.34687(7) 0.42571(6) 0.40862(5) 0.0335(2) Uani 1 d . .
P1 P 1.4679(5) 0.7086(4) 0.6971(3) 0.0319(10) Uani 1 d . .
P2 P 1.4177(5) 0.4628(4) 0.2902(3) 0.0317(10) Uani 1 d . .
P3 P 1.4257(5) 0.6949(4) 0.3906(3) 0.0348(10) Uani 1 d . .
Cl1 Cl 1.2362(5) 0.3664(5) 0.5063(4) 0.0527(13) Uani 1 d . .
C1 C 1.4480(17) 0.5846(12) 0.7292(11) 0.029(4) Uani 1 d . .
H1A H 1.3611(17) 0.5236(12) 0.6897(11) 0.034 Uiso 1 calc R .
H1B H 1.4533(17) 0.6047(12) 0.7959(11) 0.034 Uiso 1 calc R .
C2 C 1.4961(17) 0.6162(14) 0.3144(10) 0.031(4) Uani 1 d . .
H2A H 1.5920(17) 0.6452(14) 0.3457(10) 0.037 Uiso 1 calc R .
H2B H 1.4809(17) 0.6266(14) 0.2542(10) 0.037 Uiso 1 calc R .
C11 C 1.3277(19) 0.7434(14) 0.7178(11) 0.048(5) Uani 1 d D .
C12 C 1.2030(19) 0.6669(18) 0.6567(17) 0.075(8) Uani 1 d D .
H12 H 1.1925(19) 0.5977(18) 0.6131(17) 0.090 Uiso 1 calc R .
C13 C 1.0922(19) 0.6912(23) 0.6589(19) 0.083(8) Uani 1 d D .
H13 H 1.0074(19) 0.6405(23) 0.6156(19) 0.100 Uiso 1 calc R .
C14 C 1.1111(24) 0.7956(21) 0.7289(17) 0.098(11) Uani 1 d D .
H14 H 1.0375(24) 0.8116(21) 0.7351(17) 0.117 Uiso 1 calc R .
C15 C 1.2422(28) 0.8754(23) 0.7893(19) 0.092(10) Uani 1 d D .
H15 H 1.2565(28) 0.9468(23) 0.8314(19) 0.111 Uiso 1 calc R .
C16 C 1.3492(22) 0.8444(19) 0.7842(15) 0.064(6) Uani 1 d D .
H16 H 1.4352(22) 0.8932(19) 0.8263(15) 0.077 Uiso 1 calc R .
C21 C 1.6247(17) 0.8235(14) 0.7848(11) 0.038(4) Uani 1 d D .
C22 C 1.6527(20) 0.8454(16) 0.8817(13) 0.059(6) Uani 1 d D .
H22 H 1.5928(20) 0.8030(16) 0.9041(13) 0.070 Uiso 1 calc R .
C23 C 1.7728(24) 0.9321(20) 0.9434(14) 0.075(7) Uani 1 d D .
H23 H 1.7943(24) 0.9463(20) 1.0085(14) 0.090 Uiso 1 calc R .
C24 C 1.8615(24) 0.9982(20) 0.9145(17) 0.073(7) Uani 1 d D .
H24 H 1.9390(24) 1.0595(20) 0.9586(17) 0.088 Uiso 1 calc R .
C25 C 1.8327(23) 0.9715(19) 0.8180(19) 0.080(7) Uani 1 d D .
H25 H 1.8970(23) 1.0100(19) 0.7963(19) 0.096 Uiso 1 calc R .
C26 C 1.7118(22) 0.8896(18) 0.7517(14) 0.075(8) Uani 1 d D .
H26 H 1.6895(22) 0.8790(18) 0.6873(14) 0.090 Uiso 1 calc R .
C31 C 1.2792(17) 0.3930(14) 0.1771(11) 0.042(5) Uani 1 d D .
C32 C 1.3018(20) 0.4050(14) 0.0953(11) 0.054(6) Uani 1 d D .
H32 H 1.3885(20) 0.4438(14) 0.0978(11) 0.065 Uiso 1 calc R .
C33 C 1.1970(24) 0.3599(19) 0.0102(14) 0.070(7) Uani 1 d D .
H33 H 1.2122(24) 0.3681(19) -0.0447(14) 0.084 Uiso 1 calc R .
C34 C 1.0671(20) 0.3017(17) 0.0080(13) 0.064(7) Uani 1 d D .
H34 H 0.9954(20) 0.2717(17) -0.0486(13) 0.077 Uiso 1 calc R .
C35 C 1.0444(22) 0.2882(21) 0.0895(17) 0.081(8) Uani 1 d D .
H35 H 0.9587(22) 0.2461(21) 0.0869(17) 0.097 Uiso 1 calc R .
C36 C 1.1490(19) 0.3373(17) 0.1732(13) 0.055(5) Uani 1 d D .
H36 H 1.1329(19) 0.3334(17) 0.2289(13) 0.066 Uiso 1 calc R .
C41 C 1.5179(18) 0.8430(15) 0.4041(12) 0.044(5) Uani 1 d D .
C42 C 1.6452(19) 0.8967(14) 0.4656(14) 0.052(5) Uani 1 d D .
H42 H 1.6810(19) 0.8609(14) 0.5002(14) 0.062 Uiso 1 calc R .
C43 C 1.7236(23) 1.0085(18) 0.4766(18) 0.090(9) Uani 1 d D .
H43 H 1.8130(23) 1.0462(18) 0.5156(18) 0.108 Uiso 1 calc R .
C44 C 1.6624(22) 1.0591(17) 0.4273(14) 0.066(7) Uani 1 d D .
H44 H 1.7091(22) 1.1351(17) 0.4393(14) 0.079 Uiso 1 calc R .
C45 C 1.5375(24) 1.0030(18) 0.3625(18) 0.074(7) Uani 1 d DU .
H45 H 1.5036(24) 1.0355(18) 0.3236(18) 0.089 Uiso 1 calc R .
C46 C 1.4586(19) 0.8923(16) 0.3552(13) 0.054(5) Uani 1 d D .
H46 H 1.3686(19) 0.8552(16) 0.3176(13) 0.065 Uiso 1 calc R .
C51 C 1.2503(21) 0.6477(16) 0.3241(13) 0.051(5) Uani 1 d D .
C52 C 1.1572(18) 0.6309(15) 0.3711(14) 0.052(5) Uani 1 d D .
H52 H 1.1853(18) 0.6484(15) 0.4368(14) 0.063 Uiso 1 calc R .
C53 C 1.0201(20) 0.5872(20) 0.3187(19) 0.079(8) Uani 1 d D .
H53 H 0.9565(20) 0.5732(20) 0.3490(19) 0.095 Uiso 1 calc R .
C54 C 0.9804(24) 0.5652(25) 0.2215(16) 0.092(9) Uani 1 d D .
H54 H 0.8900(24) 0.5381(25) 0.1868(16) 0.110 Uiso 1 calc R .
C55 C 1.0728(22) 0.5831(19) 0.1762(14) 0.069(7) Uani 1 d D .
H55 H 1.0445(22) 0.5672(19) 0.1108(14) 0.083 Uiso 1 calc R .
C56 C 1.2110(19) 0.6253(18) 0.2270(14) 0.061(6) Uani 1 d D .
H56 H 1.2739(19) 0.6377(18) 0.1960(14) 0.074 Uiso 1 calc R .
S1 S 1.4631(13) 0.7141(10) 1.0464(6) 0.139(5) Uani 1 d . .
O1 O 1.5822(35) 0.8322(34) 1.0709(22) 0.306(29) Uani 1 d . .
O2 O 1.4283(26) 0.6404(21) 0.9491(17) 0.142(9) Uani 1 d . .
O3 O 1.4608(20) 0.6779(17) 1.1211(14) 0.097(6) Uani 1 d . .
C61 C 1.3672(39) 0.7913(42) 1.0494(25) 0.132(16) Uani 1 d . .
F1 F 1.3412(28) 0.8232(25) 0.9818(16) 0.196(13) Uani 1 d . .
F2 F 1.3744(29) 0.8596(22) 1.1289(16) 0.169(11) Uani 1 d . .
F3 F 1.2322(24) 0.6877(34) 1.0251(21) 0.238(18) Uani 1 d . .
C100 C 1.8686(100) 0.8202(85) 1.2966(72) 0.165(39) Uiso 0.50 d P .
Cl2 Cl 1.9700(21) 1.0005(18) 1.3539(15) 0.136(7) Uiso 0.50 d P .
Cl3 Cl 1.8301(39) 0.7559(34) 1.2886(27) 0.107(11) Uiso 0.25 d P .
Cl4 Cl 1.8573(57) 0.8828(47) 1.2143(41) 0.186(20) Uiso 0.25 d P .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
P1 Au1 P3 164.7(2) . . y
P1 Au1 Au2 79.01(11) . 2_866 ?
P3 Au1 Au2 114.74(12) . 2_866 ?
P1 Au1 Au2 111.99(11) . . ?
P3 Au1 Au2 80.70(12) . . ?
Au2 Au1 Au2 67.75(3) 2_866 . y
P2 Au2 Cl1 169.1(2) . . y
P2 Au2 Au1 95.04(11) . 2_866 ?
Cl1 Au2 Au1 90.23(13) . 2_866 ?
P2 Au2 Au1 93.18(12) . . ?
Cl1 Au2 Au1 93.63(14) . . ?
Au1 Au2 Au1 112.25(3) 2_866 . y
C21 P1 C11 108.8(7) . . y
C21 P1 C1 106.3(8) . . y
C11 P1 C1 103.9(7) . . y
C21 P1 Au1 113.1(5) . . y
C11 P1 Au1 107.7(5) . . y
C1 P1 Au1 116.6(5) . . y
C31 P2 C1 107.7(7) . 2_866 y
C31 P2 C2 108.3(7) . . y
C1 P2 C2 102.4(7) 2_866 . y
C31 P2 Au2 110.4(5) . . y
C1 P2 Au2 113.3(5) 2_866 . y
C2 P2 Au2 114.2(5) . . y
C51 P3 C2 107.8(8) . . y
C51 P3 C41 109.1(8) . . y
C2 P3 C41 102.4(8) . . y
C51 P3 Au1 111.5(5) . . y
C2 P3 Au1 114.4(5) . . y
C41 P3 Au1 111.2(5) . . y
P1 C1 P2 109.1(8) . 2_866 ?
P3 C2 P2 110.4(8) . . ?
C16 C11 C12 122.5(21) . . ?
C16 C11 P1 121.1(15) . . ?
C12 C11 P1 116.2(14) . . ?
C11 C12 C13 120.7(21) . . ?
C12 C13 C14 118.1(21) . . ?
C15 C14 C13 120.1(22) . . ?
C16 C15 C14 118.4(21) . . ?
C11 C16 C15 119.9(21) . . ?
C22 C21 C26 121.3(19) . . ?
C22 C21 P1 120.3(13) . . ?
C26 C21 P1 118.3(13) . . ?
C23 C22 C21 117.3(18) . . ?
C24 C23 C22 123.5(20) . . ?
C23 C24 C25 117.5(24) . . ?
C24 C25 C26 122.4(21) . . ?
C25 C26 C21 117.5(18) . . ?
C32 C31 C36 119.1(18) . . ?
C32 C31 P2 119.5(14) . . ?
C36 C31 P2 121.1(12) . . ?
C33 C32 C31 120.8(18) . . ?
C32 C33 C34 118.7(19) . . ?
C35 C34 C33 120.7(20) . . ?
C36 C35 C34 119.1(19) . . ?
C35 C36 C31 121.4(18) . . ?
C46 C41 C42 123.1(18) . . ?
C46 C41 P3 120.9(14) . . ?
C42 C41 P3 115.9(12) . . ?
C41 C42 C43 119.0(18) . . ?
C44 C43 C42 117.6(20) . . ?
C45 C44 C43 122.7(21) . . ?
C44 C45 C46 118.3(18) . . ?
C41 C46 C45 118.5(17) . . ?
C56 C51 C52 121.2(21) . . ?
C56 C51 P3 119.7(14) . . ?
C52 C51 P3 119.1(14) . . ?
C51 C52 C53 119.5(18) . . ?
C54 C53 C52 119.4(19) . . ?
C55 C54 C53 120.6(22) . . ?
C54 C55 C56 121.0(19) . . ?
C51 C56 C55 118.3(18) . . ?
O3 S1 O2 124.1(16) . . ?
O3 S1 O1 115.9(17) . . ?
O2 S1 O1 110.3(16) . . ?
O3 S1 C61 106.6(13) . . ?
O2 S1 C61 108.0(18) . . ?
O1 S1 C61 83.9(25) . . ?
F1 C61 F2 112.8(37) . . ?
F1 C61 F3 102.5(32) . . ?
F2 C61 F3 101.3(25) . . ?
F1 C61 S1 118.8(22) . . ?
F2 C61 S1 120.5(25) . . ?
F3 C61 S1 94.9(29) . . ?
Cl3 C100 Cl4 128.4(100) . . ?
Cl3 C100 Cl2 165.6(100) . . ?
Cl4 C100 Cl2 64.3(39) . . ?
C100 Cl2 Cl4 48.4(29) . . ?
C100 Cl3 Cl4 36.0(85) . . ?
C100 Cl4 Cl2 67.3(41) . . ?
C100 Cl4 Cl3 15.6(38) . . ?
Cl2 Cl4 Cl3 82.8(23) . . ?
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
Au1 P1 2.323(4) . y
Au1 P3 2.326(4) . y
Au1 Au2 3.1025(11) 2_866 y
Au1 Au2 3.1059(14) . y
Au2 P2 2.264(4) . y
Au2 Cl1 2.306(4) . y
Au2 Au1 3.1025(11) 2_866 ?
P1 C21 1.83(2) . ?
P1 C11 1.83(2) . ?
P1 C1 1.843(14) . ?
P2 C31 1.82(2) . ?
P2 C1 1.85(2) 2_866 ?
P2 C2 1.86(2) . ?
P3 C51 1.81(2) . ?
P3 C2 1.82(2) . ?
P3 C41 1.86(2) . ?
C1 P2 1.85(2) 2_866 ?
C11 C16 1.35(2) . ?
C11 C12 1.36(2) . ?
C12 C13 1.38(2) . ?
C13 C14 1.42(3) . ?
C14 C15 1.42(3) . ?
C15 C16 1.39(2) . ?
C21 C22 1.38(2) . ?
C21 C26 1.39(2) . ?
C22 C23 1.37(3) . ?
C23 C24 1.36(2) . ?
C24 C25 1.37(3) . ?
C25 C26 1.38(3) . ?
C31 C32 1.38(2) . ?
C31 C36 1.39(2) . ?
C32 C33 1.38(2) . ?
C33 C34 1.40(2) . ?
C34 C35 1.39(2) . ?
C35 C36 1.36(2) . ?
C41 C46 1.35(2) . ?
C41 C42 1.35(2) . ?
C42 C43 1.42(2) . ?
C43 C44 1.38(2) . ?
C44 C45 1.35(2) . ?
C45 C46 1.43(2) . ?
C51 C56 1.38(2) . ?
C51 C52 1.39(2) . ?
C52 C53 1.41(2) . ?
C53 C54 1.39(2) . ?
C54 C55 1.36(2) . ?
C55 C56 1.41(2) . ?
S1 O3 1.38(2) . ?
S1 O2 1.43(2) . ?
S1 O1 1.59(3) . ?
S1 C61 1.71(3) . ?
C61 F1 1.26(3) . ?
C61 F2 1.27(4) . ?
C61 F3 1.58(5) . ?
C100 Cl3 0.79(10) . ?
C100 Cl4 1.73(10) . ?
C100 Cl2 2.13(10) . ?
Cl2 Cl4 2.08(6) . ?
Cl3 Cl4 2.31(7) . ?
