#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/72/4077219.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_4077219
loop_
_publ_author_name
'Bennett, Martin A.'
'Hockless, David C. R.'
'Rae, A. David'
'Welling, Lee L.'
'Willis, Anthony C.'
_publ_section_title
;
 Carbon−Carbon Coupling in Dinuclear Cycloaurated Complexes
 Containing Bridging 2-(Diphenylphosphino)phenyl or
 2-(Diethylphosphino)phenyl. Role of the Axial Ligand and the Fine Balance
 between Gold(II)−Gold(II) and Gold(I)−Gold(III)
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              79
_journal_paper_doi               10.1021/om000773w
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'C48 H28 Au2 F10 P2 '
_chemical_formula_sum            'C48 H28 Au2 F10 P2'
_chemical_formula_weight         1250.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Jun  4 13:09:37 1996'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record
;
1996-06-04  acw does written report
2000-10-05 - Report on C48 H28 Au2 F10 P2
             by Anthony C. Willis
             for Lee L. Welling and Martin A. Bennett
2000-10-05 - passes checkcif tests with minor warnings
              ** data weak
;
_cell_angle_alpha                90
_cell_angle_beta                 94.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.856(3)
_cell_length_b                   15.330(4)
_cell_length_c                   23.551(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      41.4
_cell_measurement_theta_min      29.9
_cell_volume                     4268.2(18)
_computing_cell_refinement       xtal_LATCON
_computing_data_collection       'Philips PW1100/20 software 1976'
_computing_data_reduction        xtal_DIFDAT_ABSORB_ADDREF
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution    'DIRDIF92 (Beurskens et al, 1992)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Philips PW1100/20'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8018
_diffrn_reflns_theta_max         25.01
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.044
_exptl_absorpt_correction_T_max  0.544
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_description       parallel
_exptl_crystal_F_000             2376.00
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         4874
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.0600
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.0001|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0284
_reflns_number_gt                4874
_reflns_number_total             7830
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            om000773w.cif
_cod_data_source_block           llw7
_cod_original_cell_volume        4268(1)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C48 H28 Au2 F10 P2 '
_cod_database_code               4077219
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Au(1) 0.12241(3) 0.15171(2) 0.12264(1) 0.03757(9) Uij
Au(2) 0.17342(3) 0.13424(2) 0.01720(1) 0.03939(10) Uij
P(1) 0.2626(2) 0.0454(1) 0.13573(9) 0.0403(6) Uij
P(2) 0.1420(2) 0.2838(2) 0.01279(10) 0.0489(7) Uij
F(1) 0.2281(4) 0.2052(4) 0.2536(2) 0.071(2) Uij
F(2) 0.1437(5) 0.1859(4) 0.3551(2) 0.091(2) Uij
F(3) -0.0601(6) 0.1085(5) 0.3631(2) 0.104(3) Uij
F(4) -0.1747(5) 0.0451(4) 0.2675(3) 0.102(3) Uij
F(5) -0.0959(4) 0.0683(4) 0.1661(2) 0.073(2) Uij
F(6) 0.4134(4) 0.1434(4) -0.0398(2) 0.080(2) Uij
F(7) 0.4654(5) 0.1622(5) -0.1477(2) 0.100(2) Uij
F(8) 0.3042(5) 0.1545(5) -0.2340(2) 0.115(3) Uij
F(9) 0.0860(5) 0.1278(4) -0.2126(2) 0.090(2) Uij
F(10) 0.0301(4) 0.1084(4) -0.1049(2) 0.071(2) Uij
C(1) 0.2418(6) -0.0333(5) 0.0796(3) 0.038(2) Uij
C(2) 0.1926(6) 0.0005(5) 0.0279(3) 0.043(3) Uij
C(3) 0.1659(7) -0.0590(6) -0.0158(3) 0.050(3) Uij
C(4) 0.1921(7) -0.1465(6) -0.0085(4) 0.055(3) Uij
C(5) 0.2470(8) -0.1773(6) 0.0410(4) 0.059(3) Uij
C(6) 0.2684(7) -0.1219(5) 0.0855(4) 0.046(3) Uij
C(7) 0.4020(7) 0.0922(6) 0.1318(3) 0.045(3) Uij
C(8) 0.4335(8) 0.1654(7) 0.1641(4) 0.069(3) Uij
C(9) 0.5414(9) 0.1988(8) 0.1644(5) 0.091(5) Uij
C(10) 0.6182(9) 0.1596(9) 0.1334(7) 0.106(5) Uij
C(11) 0.5881(10) 0.0893(9) 0.0996(7) 0.117(6) Uij
C(12) 0.4792(8) 0.0562(7) 0.0993(5) 0.076(4) Uij
C(13) 0.2687(7) -0.0152(5) 0.2011(3) 0.046(3) Uij
C(14) 0.1729(7) -0.0558(6) 0.2168(4) 0.055(3) Uij
C(15) 0.1722(10) -0.1022(7) 0.2673(5) 0.077(4) Uij
C(16) 0.268(1) -0.1067(7) 0.3025(4) 0.082(4) Uij
C(17) 0.366(1) -0.0666(8) 0.2880(5) 0.095(5) Uij
C(18) 0.3658(8) -0.0208(6) 0.2373(4) 0.070(3) Uij
C(19) 0.0293(7) 0.3101(6) 0.0563(4) 0.053(3) Uij
C(20) 0.0126(6) 0.2558(5) 0.1034(3) 0.041(2) Uij
C(21) -0.0731(8) 0.2796(6) 0.1367(3) 0.052(3) Uij
C(22) -0.1434(8) 0.3485(7) 0.1241(4) 0.068(3) Uij
C(23) -0.1275(10) 0.4014(7) 0.0777(5) 0.083(4) Uij
C(24) -0.0403(10) 0.3826(7) 0.0437(4) 0.077(4) Uij
C(25) 0.2653(9) 0.3486(6) 0.0352(4) 0.060(3) Uij
C(26) 0.3705(9) 0.3118(7) 0.0415(5) 0.081(4) Uij
C(27) 0.465(1) 0.362(1) 0.0551(6) 0.127(6) Uij
C(28) 0.455(2) 0.448(1) 0.0636(7) 0.132(7) Uij
C(29) 0.351(2) 0.4886(9) 0.0591(6) 0.119(6) Uij
C(30) 0.254(1) 0.4372(8) 0.0454(5) 0.092(5) Uij
C(31) 0.1003(8) 0.3195(6) -0.0593(3) 0.052(3) Uij
C(32) 0.1754(8) 0.3579(7) -0.0939(4) 0.068(3) Uij
C(33) 0.142(1) 0.3755(9) -0.1494(5) 0.101(5) Uij
C(34) 0.034(1) 0.3607(9) -0.1700(5) 0.099(5) Uij
C(35) -0.0424(10) 0.3196(9) -0.1377(5) 0.097(5) Uij
C(36) -0.0088(9) 0.3033(8) -0.0818(4) 0.081(4) Uij
C(37) 0.0674(7) 0.1400(5) 0.2051(3) 0.042(2) Uij
C(38) 0.1267(7) 0.1671(5) 0.2552(4) 0.049(3) Uij
C(39) 0.0832(9) 0.1560(7) 0.3076(4) 0.063(3) Uij
C(40) -0.0167(10) 0.1187(7) 0.3121(4) 0.069(4) Uij
C(41) -0.0746(9) 0.0860(6) 0.2643(4) 0.064(3) Uij
C(42) -0.0330(8) 0.0992(6) 0.2118(4) 0.055(3) Uij
C(43) 0.2181(7) 0.1278(5) -0.0681(3) 0.046(3) Uij
C(44) 0.3286(7) 0.1399(6) -0.0821(4) 0.054(3) Uij
C(45) 0.3577(8) 0.1481(7) -0.1372(4) 0.068(3) Uij
C(46) 0.2770(9) 0.1441(7) -0.1808(4) 0.064(3) Uij
C(47) 0.1664(8) 0.1306(6) -0.1691(3) 0.060(3) Uij
C(48) 0.1396(8) 0.1214(6) -0.1143(4) 0.054(3) Uij
H(1) 0.1295 -0.0394 -0.0507 0.0597 Uij
H(2) 0.1717 -0.1861 -0.0385 0.0660 Uij
H(3) 0.2696 -0.2367 0.0440 0.0708 Uij
H(4) 0.3015 -0.1433 0.1208 0.0553 Uij
H(5) 0.3798 0.1927 0.1862 0.0827 Uij
H(6) 0.5617 0.2493 0.1862 0.1096 Uij
H(7) 0.6936 0.1809 0.1350 0.1280 Uij
H(8) 0.6415 0.0634 0.0766 0.1401 Uij
H(9) 0.4583 0.0076 0.0757 0.0907 Uij
H(10) 0.1054 -0.0520 0.1926 0.0658 Uij
H(11) 0.1054 -0.1304 0.2772 0.0924 Uij
H(12) 0.2675 -0.1376 0.3374 0.0989 Uij
H(13) 0.4331 -0.0704 0.3126 0.1136 Uij
H(14) 0.4331 0.0072 0.2273 0.0832 Uij
H(15) -0.0837 0.2465 0.1699 0.0630 Uij
H(16) -0.2038 0.3602 0.1472 0.0821 Uij
H(17) -0.1759 0.4499 0.0693 0.0990 Uij
H(18) -0.0276 0.4188 0.0120 0.0922 Uij
H(19) 0.3787 0.2506 0.0366 0.0965 Uij
H(20) 0.5377 0.3359 0.0586 0.1525 Uij
H(21) 0.5208 0.4818 0.0728 0.1594 Uij
H(22) 0.3455 0.5498 0.0651 0.1415 Uij
H(23) 0.1806 0.4632 0.0433 0.1101 Uij
H(24) 0.2499 0.3719 -0.0791 0.0811 Uij
H(25) 0.1944 0.3985 -0.1738 0.1219 Uij
H(26) 0.0106 0.3789 -0.2077 0.1186 Uij
H(27) -0.1154 0.3033 -0.1536 0.1162 Uij
H(28) -0.0621 0.2800 -0.0577 0.0973 Uij
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 192 0.003 0.002 'International Tables'
H 0 112 0.000 0.000 'International Tables'
Au 0 8 -2.013 8.802 'International Tables'
F 0 40 0.017 0.010 'International Tables'
P 0 8 0.102 0.094 'International Tables'
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
Au(2) Au(1) P(1) 80.80(5) yes
Au(2) Au(1) C(20) 93.3(2) yes
Au(2) Au(1) C(37) 168.3(2) yes
P(1) Au(1) C(20) 171.7(2) yes
P(1) Au(1) C(37) 94.9(2) yes
C(20) Au(1) C(37) 91.9(3) yes
Au(1) Au(2) P(2) 83.89(6) yes
Au(1) Au(2) C(2) 91.0(2) yes
Au(1) Au(2) C(43) 176.6(2) yes
P(2) Au(2) C(2) 174.5(2) yes
P(2) Au(2) C(43) 93.1(2) yes
C(2) Au(2) C(43) 92.1(3) yes
Au(1) P(1) C(1) 108.4(3) yes
Au(1) P(1) C(7) 111.2(3) yes
Au(1) P(1) C(13) 117.2(3) yes
C(1) P(1) C(7) 107.7(4) yes
C(1) P(1) C(13) 106.2(4) yes
C(7) P(1) C(13) 105.7(4) yes
Au(2) P(2) C(19) 108.7(3) yes
Au(2) P(2) C(25) 113.9(3) yes
Au(2) P(2) C(31) 111.8(3) yes
C(19) P(2) C(25) 109.3(4) yes
C(19) P(2) C(31) 107.7(4) yes
C(25) P(2) C(31) 105.3(4) yes
P(1) C(1) C(2) 114.5(6) yes
P(1) C(1) C(6) 124.2(6) yes
C(2) C(1) C(6) 121.3(7) yes
Au(2) C(2) C(1) 120.2(6) yes
Au(2) C(2) C(3) 122.7(6) yes
C(1) C(2) C(3) 117.0(8) yes
C(2) C(3) C(4) 120.5(8) yes
C(3) C(4) C(5) 121.7(8) yes
C(4) C(5) C(6) 119.2(8) yes
C(1) C(6) C(5) 120.2(8) yes
P(1) C(7) C(8) 120.0(7) yes
P(1) C(7) C(12) 121.8(7) yes
C(8) C(7) C(12) 118.2(8) yes
C(7) C(8) C(9) 120.9(9) yes
C(8) C(9) C(10) 119(1) yes
C(9) C(10) C(11) 120(1) yes
C(10) C(11) C(12) 119(1) yes
C(7) C(12) C(11) 121(1) yes
P(1) C(13) C(14) 119.1(6) yes
P(1) C(13) C(18) 122.6(7) yes
C(14) C(13) C(18) 118.3(8) yes
C(13) C(14) C(15) 121.5(9) yes
C(14) C(15) C(16) 119(1) yes
C(15) C(16) C(17) 120(1) yes
C(16) C(17) C(18) 119.6(9) yes
C(13) C(18) C(17) 120.6(10) yes
P(2) C(19) C(20) 118.2(6) yes
P(2) C(19) C(24) 120.7(7) yes
C(20) C(19) C(24) 121.2(8) yes
Au(1) C(20) C(19) 119.9(6) yes
Au(1) C(20) C(21) 123.6(6) yes
C(19) C(20) C(21) 116.4(7) yes
C(20) C(21) C(22) 123.0(8) yes
C(21) C(22) C(23) 120.5(9) yes
C(22) C(23) C(24) 119.1(9) yes
C(19) C(24) C(23) 119.7(9) yes
P(2) C(25) C(26) 121.0(8) yes
P(2) C(25) C(30) 119.9(9) yes
C(26) C(25) C(30) 119.1(10) yes
C(25) C(26) C(27) 120(1) yes
C(26) C(27) C(28) 120(1) yes
C(27) C(28) C(29) 121(1) yes
C(28) C(29) C(30) 118(1) yes
C(25) C(30) C(29) 119(1) yes
P(2) C(31) C(32) 122.5(7) yes
P(2) C(31) C(36) 119.0(7) yes
C(32) C(31) C(36) 118.4(8) yes
C(31) C(32) C(33) 119.6(10) yes
C(32) C(33) C(34) 120(1) yes
C(33) C(34) C(35) 121(1) yes
C(34) C(35) C(36) 117(1) yes
C(31) C(36) C(35) 122.1(10) yes
Au(1) C(37) C(38) 125.9(6) yes
Au(1) C(37) C(42) 118.6(6) yes
C(38) C(37) C(42) 115.5(8) yes
F(1) C(38) C(37) 120.2(8) yes
F(1) C(38) C(39) 118.4(8) yes
C(37) C(38) C(39) 121.4(9) yes
F(2) C(39) C(38) 118.9(10) yes
F(2) C(39) C(40) 119.8(9) yes
C(38) C(39) C(40) 121.4(9) yes
F(3) C(40) C(39) 121(1) yes
F(3) C(40) C(41) 119(1) yes
C(39) C(40) C(41) 119.1(9) yes
F(4) C(41) C(40) 120.8(9) yes
F(4) C(41) C(42) 119.6(9) yes
C(40) C(41) C(42) 119.5(10) yes
F(5) C(42) C(37) 120.3(8) yes
F(5) C(42) C(41) 116.7(9) yes
C(37) C(42) C(41) 122.9(9) yes
Au(2) C(43) C(44) 121.8(6) yes
Au(2) C(43) C(48) 123.3(6) yes
C(44) C(43) C(48) 114.5(8) yes
F(6) C(44) C(43) 119.4(7) yes
F(6) C(44) C(45) 117.6(8) yes
C(43) C(44) C(45) 123.0(8) yes
F(7) C(45) C(44) 120.1(9) yes
F(7) C(45) C(46) 119.9(9) yes
C(44) C(45) C(46) 120.0(9) yes
F(8) C(46) C(45) 120.2(9) yes
F(8) C(46) C(47) 120.7(9) yes
C(45) C(46) C(47) 119.1(8) yes
F(9) C(47) C(46) 119.0(8) yes
F(9) C(47) C(48) 121.1(9) yes
C(46) C(47) C(48) 120.0(8) yes
F(10) C(48) C(43) 118.7(8) yes
F(10) C(48) C(47) 118.0(8) yes
C(43) C(48) C(47) 123.3(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au(1) Au(2) 2.6139(4) yes
Au(1) P(1) 2.331(2) yes
Au(1) C(20) 2.088(8) yes
Au(1) C(37) 2.103(8) yes
Au(2) P(2) 2.323(2) yes
Au(2) C(2) 2.076(8) yes
Au(2) C(43) 2.119(8) yes
P(1) C(1) 1.793(8) yes
P(1) C(7) 1.811(8) yes
P(1) C(13) 1.796(9) yes
P(2) C(19) 1.790(9) yes
P(2) C(25) 1.812(10) yes
P(2) C(31) 1.816(8) yes
F(1) C(38) 1.340(9) yes
F(2) C(39) 1.363(10) yes
F(3) C(40) 1.35(1) yes
F(4) C(41) 1.35(1) yes
F(5) C(42) 1.348(10) yes
F(6) C(44) 1.362(9) yes
F(7) C(45) 1.337(10) yes
F(8) C(46) 1.326(9) yes
F(9) C(47) 1.345(9) yes
F(10) C(48) 1.349(9) yes
C(1) C(2) 1.41(1) yes
C(1) C(6) 1.40(1) yes
C(2) C(3) 1.39(1) yes
C(3) C(4) 1.38(1) yes
C(4) C(5) 1.38(1) yes
C(5) C(6) 1.36(1) yes
C(7) C(8) 1.39(1) yes
C(7) C(12) 1.35(1) yes
C(8) C(9) 1.38(1) yes
C(9) C(10) 1.35(2) yes
C(10) C(11) 1.37(2) yes
C(11) C(12) 1.39(1) yes
C(13) C(14) 1.37(1) yes
C(13) C(18) 1.38(1) yes
C(14) C(15) 1.39(1) yes
C(15) C(16) 1.36(1) yes
C(16) C(17) 1.38(1) yes
C(17) C(18) 1.38(1) yes
C(19) C(20) 1.41(1) yes
C(19) C(24) 1.40(1) yes
C(20) C(21) 1.38(1) yes
C(21) C(22) 1.36(1) yes
C(22) C(23) 1.38(1) yes
C(23) C(24) 1.39(1) yes
C(25) C(26) 1.37(1) yes
C(25) C(30) 1.39(1) yes
C(26) C(27) 1.38(1) yes
C(27) C(28) 1.34(2) yes
C(28) C(29) 1.37(2) yes
C(29) C(30) 1.42(2) yes
C(31) C(32) 1.38(1) yes
C(31) C(36) 1.38(1) yes
C(32) C(33) 1.37(1) yes
C(33) C(34) 1.35(2) yes
C(34) C(35) 1.38(2) yes
C(35) C(36) 1.37(1) yes
C(37) C(38) 1.39(1) yes
C(37) C(42) 1.36(1) yes
C(38) C(39) 1.38(1) yes
C(39) C(40) 1.33(1) yes
C(40) C(41) 1.37(1) yes
C(41) C(42) 1.38(1) yes
C(43) C(44) 1.39(1) yes
C(43) C(48) 1.38(1) yes
C(44) C(45) 1.37(1) yes
C(45) C(46) 1.35(1) yes
C(46) C(47) 1.38(1) yes
C(47) C(48) 1.36(1) yes
