#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:27:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180263 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/49/7114987.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_7114987
loop_
_publ_author_name
'Brandys, Marie-Claude'
'Puddephatt, Richard J.'
_publ_section_title
;
 Polymers and rings in gold(i) diphosphine complexes: linking gold rings
 through aurophilic interactions
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1280
_journal_paper_doi               10.1039/b103020p
_journal_year                    2001
_chemical_formula_sum            'C28 H24 Au2 N2 P2'
_chemical_formula_weight         844.36
_chemical_name_common            complex3b
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.34(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5970(10)
_cell_length_b                   11.4020(9)
_cell_length_c                   19.2580(14)
_cell_measurement_temperature    298(2)
_cell_volume                     2625.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7933
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    11.304
_exptl_absorpt_correction_T_max  0.6606
_exptl_absorpt_correction_T_min  0.1138
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.957
_refine_diff_density_min         -3.536
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1084P)²+19.1382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                3381
_reflns_number_total             4262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103020p.txt
_cod_data_source_block           00093mc
_cod_original_cell_volume        2625.5(4)
_cod_database_code               7114987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.44568(5) 0.87301(5) 0.10485(3) 0.0590(2) Uani 1 1 d .
Au2 Au 0.21934(5) 1.01775(5) 0.06827(3) 0.0635(2) Uani 1 1 d .
P1 P 0.5639(3) 1.0284(3) 0.1427(2) 0.0549(9) Uani 1 1 d .
P2 P 0.1601(3) 1.0593(3) -0.0539(2) 0.0573(9) Uani 1 1 d .
N2 N 0.2830(12) 0.9631(13) 0.2354(10) 0.083(4) Uani 1 1 d .
N1 N 0.3105(17) 0.6461(14) 0.0406(10) 0.103(6) Uani 1 1 d .
C1 C 0.3555(14) 0.7317(15) 0.0642(9) 0.074(4) Uani 1 1 d .
C2 C 0.2599(15) 0.9826(15) 0.1740(10) 0.067(4) Uani 1 1 d .
C3 C 0.6601(12) 1.0379(13) 0.0893(9) 0.061(4) Uani 1 1 d .
H3A H 0.6179 1.0531 0.0386 0.074 Uiso 1 1 calc R
H3B H 0.7107 1.1033 0.1070 0.074 Uiso 1 1 calc R
C4 C 0.2713(13) 1.0749(13) -0.0940(9) 0.061(4) Uani 1 1 d .
H4A H 0.2393 1.0971 -0.1450 0.073 Uiso 1 1 calc R
H4B H 0.3209 1.1376 -0.0691 0.073 Uiso 1 1 calc R
C101 C 0.6544(9) 1.0166(9) 0.2362(4) 0.063(4) Uani 1 1 d G
C102 C 0.6455(10) 0.9204(8) 0.2784(6) 0.084(5) Uani 1 1 d G
H102 H 0.5905 0.8642 0.2593 0.101 Uiso 1 1 calc R
C103 C 0.7186(13) 0.9083(10) 0.3490(6) 0.100(7) Uani 1 1 d G
H103 H 0.7127 0.8439 0.3772 0.120 Uiso 1 1 calc R
C104 C 0.8007(11) 0.9923(13) 0.3776(5) 0.108(7) Uani 1 1 d G
H104 H 0.8497 0.9842 0.4248 0.129 Uiso 1 1 calc R
C105 C 0.8097(9) 1.0885(12) 0.3354(7) 0.092(6) Uani 1 1 d G
H105 H 0.8646 1.1448 0.3545 0.110 Uiso 1 1 calc R
C106 C 0.7365(10) 1.1007(9) 0.2647(6) 0.083(5) Uani 1 1 d G
H106 H 0.7424 1.1650 0.2365 0.100 Uiso 1 1 calc R
C107 C 0.4996(8) 1.1709(7) 0.1371(5) 0.059(3) Uani 1 1 d G
C108 C 0.4936(10) 1.2473(9) 0.0797(6) 0.076(5) Uani 1 1 d G
H108 H 0.5294 1.2288 0.0456 0.091 Uiso 1 1 calc R
C109 C 0.4340(11) 1.3516(9) 0.0733(7) 0.093(6) Uani 1 1 d G
H109 H 0.4299 1.4027 0.0349 0.112 Uiso 1 1 calc R
C110 C 0.3805(10) 1.3793(8) 0.1242(8) 0.095(7) Uani 1 1 d G
H110 H 0.3406 1.4491 0.1199 0.114 Uiso 1 1 calc R
C111 C 0.3865(10) 1.3029(10) 0.1815(7) 0.093(6) Uani 1 1 d G
H111 H 0.3507 1.3215 0.2156 0.111 Uiso 1 1 calc R
C112 C 0.4461(10) 1.1987(9) 0.1880(5) 0.078(5) Uani 1 1 d G
H112 H 0.4502 1.1476 0.2264 0.094 Uiso 1 1 calc R
C201 C 0.0867(8) 1.1976(7) -0.0721(6) 0.059(3) Uani 1 1 d G
C202 C 0.1431(8) 1.2976(9) -0.0387(6) 0.077(5) Uani 1 1 d G
H202 H 0.2170 1.2922 -0.0087 0.092 Uiso 1 1 calc R
C203 C 0.0893(12) 1.4056(7) -0.0502(8) 0.113(8) Uani 1 1 d G
H203 H 0.1270 1.4725 -0.0278 0.136 Uiso 1 1 calc R
C204 C -0.0211(12) 1.4136(8) -0.0951(8) 0.104(7) Uani 1 1 d G
H204 H -0.0572 1.4859 -0.1027 0.125 Uiso 1 1 calc R
C205 C -0.0776(8) 1.3136(10) -0.1285(7) 0.089(6) Uani 1 1 d G
H205 H -0.1514 1.3189 -0.1585 0.107 Uiso 1 1 calc R
C206 C -0.0237(8) 1.2056(8) -0.1170(6) 0.073(4) Uani 1 1 d G
H206 H -0.0615 1.1387 -0.1393 0.087 Uiso 1 1 calc R
C207 C 0.0700(8) 0.9495(8) -0.1097(5) 0.062(4) Uani 1 1 d G
C208 C 0.0362(10) 0.9583(9) -0.1855(5) 0.069(4) Uani 1 1 d G
H208 H 0.0593 1.0216 -0.2076 0.083 Uiso 1 1 calc R
C209 C -0.0322(10) 0.8725(11) -0.2283(5) 0.092(6) Uani 1 1 d G
H209 H -0.0548 0.8784 -0.2790 0.111 Uiso 1 1 calc R
C210 C -0.0667(10) 0.7779(9) -0.1953(8) 0.091(6) Uani 1 1 d G
H210 H -0.1125 0.7205 -0.2239 0.109 Uiso 1 1 calc R
C211 C -0.0329(11) 0.7691(8) -0.1195(8) 0.106(8) Uani 1 1 d G
H211 H -0.0560 0.7058 -0.0974 0.128 Uiso 1 1 calc R
C212 C 0.0355(10) 0.8549(9) -0.0767(5) 0.071(4) Uani 1 1 d G
H212 H 0.0581 0.8490 -0.0259 0.085 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'
N N 0.0061 0.0033 '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'
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
C1 Au1 P1 172.5(6) .
C1 Au1 Au2 88.4(5) .
P1 Au1 Au2 96.76(10) .
C2 Au2 P2 176.1(5) .
C2 Au2 Au1 75.1(5) .
P2 Au2 Au1 108.42(11) .
C101 P1 C107 104.9(5) .
C101 P1 C3 104.1(7) .
C107 P1 C3 106.1(6) .
C101 P1 Au1 113.8(4) .
C107 P1 Au1 116.4(4) .
C3 P1 Au1 110.5(5) .
C207 P2 C201 107.7(5) .
C207 P2 C4 104.0(7) .
C201 P2 C4 104.5(6) .
C207 P2 Au2 114.2(4) .
C201 P2 Au2 111.3(4) .
C4 P2 Au2 114.5(5) .
N1 C1 Au1 174.9(18) .
N2 C2 Au2 179.4(17) .
C4 C3 P1 112.2(10) 3_675
C3 C4 P2 112.9(10) 3_675
C102 C101 C106 120.0 .
C102 C101 P1 119.9(6) .
C106 C101 P1 120.0(6) .
C103 C102 C101 120.0 .
C102 C103 C104 120.0 .
C105 C104 C103 120.0 .
C104 C105 C106 120.0 .
C105 C106 C101 120.0 .
C108 C107 C112 120.0 .
C108 C107 P1 121.6(6) .
C112 C107 P1 118.1(6) .
C107 C108 C109 120.0 .
C110 C109 C108 120.0 .
C111 C110 C109 120.0 .
C110 C111 C112 120.0 .
C111 C112 C107 120.0 .
C202 C201 C206 120.0 .
C202 C201 P2 118.0(6) .
C206 C201 P2 121.9(6) .
C201 C202 C203 120.0 .
C204 C203 C202 120.0 .
C205 C204 C203 120.0 .
C206 C205 C204 120.0 .
C205 C206 C201 120.0 .
C208 C207 C212 120.0 .
C208 C207 P2 120.2(6) .
C212 C207 P2 119.8(6) .
C207 C208 C209 120.0 .
C210 C209 C208 120.0 .
C211 C210 C209 120.0 .
C210 C211 C212 120.0 .
C211 C212 C207 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 1.985(17) .
Au1 P1 2.282(4) .
Au1 Au2 3.1758(11) .
Au2 C2 1.978(18) .
Au2 P2 2.283(4) .
P1 C101 1.808(9) .
P1 C107 1.804(8) .
P1 C3 1.822(15) .
P2 C207 1.800(8) .
P2 C201 1.805(8) .
P2 C4 1.809(14) .
N2 C2 1.15(2) .
N1 C1 1.15(2) .
C3 C4 1.54(2) 3_675
C4 C3 1.54(2) 3_675
C101 C102 1.3900 .
C101 C106 1.3900 .
C102 C103 1.3900 .
C103 C104 1.3900 .
C104 C105 1.3900 .
C105 C106 1.3900 .
C107 C108 1.3900 .
C107 C112 1.3900 .
C108 C109 1.3900 .
C109 C110 1.3900 .
C110 C111 1.3900 .
C111 C112 1.3900 .
C201 C202 1.3900 .
C201 C206 1.3900 .
C202 C203 1.3900 .
C203 C204 1.3900 .
C204 C205 1.3900 .
C205 C206 1.3900 .
C207 C208 1.3900 .
C207 C212 1.3900 .
C208 C209 1.3900 .
C209 C210 1.3900 .
C210 C211 1.3900 .
C211 C212 1.3900 .
