#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:41:24 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180350 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/19/7201940.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_7201940
loop_
_publ_author_name
'Schulz-Dobrick, Martin'
'Jansen, Martin'
_publ_section_title
;
 Intermolecular forces in intercluster compounds consisting of gold
 clusters and fullerides and in a series of model compounds
 C60·2(PR3)AuCl
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              661
_journal_paper_doi               10.1039/b800093j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C60, 2(C21 H21 Au Cl P)'
_chemical_formula_sum            'C102 H42 Au2 Cl2 P2'
_chemical_formula_weight         1794.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.3426(2)
_cell_length_b                   12.3426(2)
_cell_length_c                   73.352(2)
_cell_measurement_temperature    100(2)
_cell_volume                     9677.3(3)
_computing_cell_refinement       'SMART32 (Bruker AXS)'
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_data_reduction        'SMART32 (Bruker AXS)'
_computing_molecular_graphics    'Diamond 3.0b (Crystal-Impact, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'AXS Bruker, SMART APEX'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_number            32256
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    4.735
_exptl_absorpt_correction_T_max  0.7977
_exptl_absorpt_correction_T_min  0.4510
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
' SADABS, G.M. Sheldrick, Bruker AXS Inc., Madison, WI (1998).'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal plate'
_exptl_crystal_F_000             5256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.258
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0309P)²+43.0730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                1720
_reflns_number_total             2303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800093j.txt
_cod_data_source_block           C602Ptol3AuCl
_cod_original_cell_volume        9677.3(4)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7201940
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.6667 0.3333 0.409237(2) 0.02140(8) Uani 1 3 d S . .
Cl1 Cl 0.6667 0.3333 0.440303(17) 0.0316(3) Uani 1 3 d S . .
P1 P 0.6667 0.3333 0.378916(17) 0.0192(2) Uani 1 3 d S . .
C1 C 0.7019(3) 0.2196(3) 0.36926(4) 0.0239(6) Uani 1 1 d . . .
C2 C 0.6392(3) 0.1478(3) 0.35407(4) 0.0262(6) Uani 1 1 d . . .
H2 H 0.5731 0.1552 0.3487 0.031 Uiso 1 1 calc R . .
C3 C 0.6729(3) 0.0654(3) 0.34675(4) 0.0269(6) Uani 1 1 d . . .
H3 H 0.6296 0.0169 0.3364 0.032 Uiso 1 1 calc R . .
C4 C 0.7691(3) 0.0526(3) 0.35432(4) 0.0284(7) Uani 1 1 d . . .
C5 C 0.8319(3) 0.1255(3) 0.36950(5) 0.0297(7) Uani 1 1 d . . .
H5 H 0.8993 0.1195 0.3747 0.036 Uiso 1 1 calc R . .
C6 C 0.7973(3) 0.2060(3) 0.37704(4) 0.0237(6) Uani 1 1 d . . .
H6 H 0.8389 0.2525 0.3876 0.028 Uiso 1 1 calc R . .
C7 C 0.8029(3) -0.0412(3) 0.34691(5) 0.0419(9) Uani 1 1 d . . .
H7A H 0.8900 -0.0143 0.3500 0.063 Uiso 1 1 calc R . .
H7B H 0.7928 -0.0464 0.3336 0.063 Uiso 1 1 calc R . .
H7C H 0.7477 -0.1235 0.3523 0.063 Uiso 1 1 calc R . .
C8 C 0.5362(3) 0.5823(3) 0.43855(4) 0.0265(7) Uani 1 1 d . . .
C9 C 0.5844(3) 0.6061(3) 0.41995(4) 0.0274(7) Uani 1 1 d . . .
C10 C 0.4971(3) 0.5035(3) 0.40864(4) 0.0270(6) Uani 1 1 d . . .
C11 C 0.3935(3) 0.4153(3) 0.42001(4) 0.0276(7) Uani 1 1 d . . .
C12 C 0.4184(3) 0.4643(3) 0.43854(4) 0.0275(7) Uani 1 1 d . . .
C13 C 0.5502(3) 0.6797(3) 0.44942(4) 0.0272(7) Uani 1 1 d . . .
C14 C 0.3201(3) 0.4502(3) 0.44936(4) 0.0273(7) Uani 1 1 d . . .
C15 C 0.1933(3) 0.3864(3) 0.44240(4) 0.0277(6) Uani 1 1 d . . .
C16 C 0.3354(3) 0.5526(3) 0.46089(4) 0.0270(7) Uani 1 1 d . . .
C17 C 0.2176(3) 0.5527(3) 0.46088(4) 0.0271(7) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
P1 Au1 Cl1 180.0 . . ?
C1 P1 C1 105.65(11) . 2_655 ?
C1 P1 C1 105.66(11) . 3_665 ?
C1 P1 C1 105.66(11) 2_655 3_665 ?
C1 P1 Au1 113.06(10) . . ?
C1 P1 Au1 113.06(10) 2_655 . ?
C1 P1 Au1 113.06(10) 3_665 . ?
C2 C1 C6 119.0(3) . . ?
C2 C1 P1 122.3(2) . . ?
C6 C1 P1 118.6(2) . . ?
C3 C2 C1 120.1(3) . . ?
C2 C3 C4 121.0(3) . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 C7 121.4(3) . . ?
C5 C4 C7 120.1(3) . . ?
C6 C5 C4 120.8(3) . . ?
C5 C6 C1 120.5(3) . . ?
C13 C8 C12 119.9(3) . . ?
C13 C8 C9 120.3(3) . . ?
C12 C8 C9 107.7(3) . . ?
C9 C9 C10 120.8(3) 11_565 . ?
C9 C9 C8 119.3(3) 11_565 . ?
C10 C9 C8 108.0(3) . . ?
C15 C10 C9 119.8(3) 12 . ?
C15 C10 C11 119.4(3) 12 . ?
C9 C10 C11 108.5(3) . . ?
C11 C11 C12 120.1(3) 12 . ?
C11 C11 C10 120.5(3) 12 . ?
C12 C11 C10 107.4(3) . . ?
C14 C12 C8 120.0(3) . . ?
C14 C12 C11 119.5(3) . . ?
C8 C12 C11 108.3(3) . . ?
C8 C13 C15 120.1(3) . 2_665 ?
C8 C13 C17 120.2(3) . 2_665 ?
C15 C13 C17 107.7(3) 2_665 2_665 ?
C12 C14 C15 120.4(3) . . ?
C12 C14 C16 119.9(3) . . ?
C15 C14 C16 108.3(3) . . ?
C10 C15 C14 120.0(3) 12 . ?
C10 C15 C13 119.7(3) 12 3_565 ?
C14 C15 C13 108.2(3) . 3_565 ?
C17 C16 C14 120.2(3) 2_665 . ?
C17 C16 C17 119.8(3) 2_665 . ?
C14 C16 C17 107.8(3) . . ?
C16 C17 C16 120.2(3) 3_565 . ?
C16 C17 C13 119.7(3) 3_565 3_565 ?
C16 C17 C13 108.1(3) . 3_565 ?
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 2.2241(13) . ?
Au1 Cl1 2.2788(13) . ?
P1 C1 1.809(3) . ?
P1 C1 1.809(3) 2_655 ?
P1 C1 1.809(3) 3_665 ?
C1 C2 1.393(4) . ?
C1 C6 1.392(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.389(4) . ?
C4 C5 1.397(4) . ?
C4 C7 1.514(4) . ?
C5 C6 1.378(4) . ?
C8 C13 1.380(4) . ?
C8 C12 1.455(4) . ?
C8 C9 1.459(4) . ?
C9 C9 1.381(6) 11_565 ?
C9 C10 1.445(4) . ?
C10 C15 1.392(4) 12 ?
C10 C11 1.457(4) . ?
C11 C11 1.377(6) 12 ?
C11 C12 1.457(4) . ?
C12 C14 1.386(4) . ?
C13 C15 1.454(4) 2_665 ?
C13 C17 1.457(4) 2_665 ?
C14 C15 1.448(4) . ?
C14 C16 1.452(4) . ?
C15 C10 1.391(4) 12 ?
C15 C13 1.453(4) 3_565 ?
C16 C17 1.383(4) 2_665 ?
C16 C17 1.454(4) . ?
C17 C16 1.383(4) 3_565 ?
C17 C13 1.457(4) 3_565 ?
