#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/31/7103102.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_7103102
loop_
_publ_author_name
'Gillon, Bronwyn H'
'Patrick, Brian O'
'Gates, Derek P'
_publ_section_title
;
 Macromolecular complexation of poly(methylenephosphine) to gold(I): a
 facile route to highly metallated polymers.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2161
_journal_page_last               2163
_journal_paper_doi               10.1039/b719199e
_journal_year                    2008
_chemical_formula_sum            'C23.5 H26 Au Cl2 P'
_chemical_formula_weight         607.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 93.431(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0306(13)
_cell_length_b                   7.7689(5)
_cell_length_c                   35.310(3)
_cell_measurement_reflns_used    5069
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.31
_cell_volume                     4663.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'area detector'
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            30781
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    6.613
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.194
_refine_diff_density_min         -2.182
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0151P)²+23.3792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                4910
_reflns_number_total             5534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719199e.txt
_cod_data_source_block           dg030
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C23.50 H26 Au Cl2 P'
_cod_database_code               7103102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6344(2) 0.1318(5) 0.08261(11) 0.0197(8) Uani 1 1 d . . .
C2 C 0.6773(2) 0.0940(5) 0.05037(11) 0.0240(8) Uani 1 1 d . . .
C3 C 0.6426(3) 0.1290(6) 0.01414(13) 0.0337(10) Uani 1 1 d . . .
H3 H 0.6718 0.1050 -0.0074 0.040 Uiso 1 1 calc R . .
C4 C 0.5677(3) 0.1972(7) 0.00838(14) 0.0372(11) Uani 1 1 d . . .
C5 C 0.5247(3) 0.2227(6) 0.04018(14) 0.0355(11) Uani 1 1 d . . .
H5 H 0.4722 0.2636 0.0366 0.043 Uiso 1 1 calc R . .
C6 C 0.5553(2) 0.1908(5) 0.07712(12) 0.0242(8) Uani 1 1 d . . .
C7 C 0.7586(3) 0.0128(6) 0.05149(13) 0.0324(10) Uani 1 1 d . . .
H7A H 0.7686 -0.0326 0.0263 0.049 Uiso 1 1 calc R . .
H7B H 0.7613 -0.0812 0.0700 0.049 Uiso 1 1 calc R . .
H7C H 0.7983 0.0999 0.0588 0.049 Uiso 1 1 calc R . .
C8 C 0.5317(4) 0.2353(9) -0.03132(16) 0.0558(16) Uani 1 1 d . . .
H8A H 0.4810 0.1763 -0.0350 0.084 Uiso 1 1 calc R . .
H8B H 0.5672 0.1944 -0.0502 0.084 Uiso 1 1 calc R . .
H8C H 0.5239 0.3597 -0.0342 0.084 Uiso 1 1 calc R . .
C9 C 0.4990(3) 0.2202(7) 0.10844(14) 0.0364(11) Uani 1 1 d . . .
H9A H 0.5066 0.3365 0.1187 0.055 Uiso 1 1 calc R . .
H9B H 0.5096 0.1356 0.1287 0.055 Uiso 1 1 calc R . .
H9C H 0.4447 0.2073 0.0980 0.055 Uiso 1 1 calc R . .
C10 C 0.6455(2) 0.2925(5) 0.16000(12) 0.0251(8) Uani 1 1 d . . .
H10A H 0.6367 0.3958 0.1444 0.038 Uiso 1 1 calc R . .
H10B H 0.6840 0.3180 0.1810 0.038 Uiso 1 1 calc R . .
H10C H 0.5958 0.2565 0.1702 0.038 Uiso 1 1 calc R . .
C11 C 0.6479(2) -0.0874(5) 0.15162(10) 0.0178(7) Uani 1 1 d . . .
H11 H 0.5901 -0.0942 0.1451 0.021 Uiso 1 1 calc R . .
C12 C 0.6590(2) -0.0950(5) 0.19492(11) 0.0193(8) Uani 1 1 d . . .
C13 C 0.7216(3) -0.0152(6) 0.21593(12) 0.0281(9) Uani 1 1 d . . .
H13 H 0.7612 0.0428 0.2031 0.034 Uiso 1 1 calc R . .
C14 C 0.7259(3) -0.0204(6) 0.25545(12) 0.0316(10) Uani 1 1 d . . .
H14 H 0.7679 0.0362 0.2693 0.038 Uiso 1 1 calc R . .
C15 C 0.6697(3) -0.1072(6) 0.27473(13) 0.0301(10) Uani 1 1 d . . .
H15 H 0.6723 -0.1087 0.3017 0.036 Uiso 1 1 calc R . .
C16 C 0.6090(3) -0.1927(6) 0.25407(13) 0.0302(10) Uani 1 1 d . . .
H16 H 0.5712 -0.2560 0.2670 0.036 Uiso 1 1 calc R . .
C17 C 0.6037(2) -0.1857(6) 0.21473(13) 0.0270(9) Uani 1 1 d . . .
H17 H 0.5617 -0.2434 0.2011 0.032 Uiso 1 1 calc R . .
C18 C 0.6858(2) -0.2338(5) 0.13047(11) 0.0211(8) Uani 1 1 d . . .
C19 C 0.7611(2) -0.2940(5) 0.14128(12) 0.0242(8) Uani 1 1 d . . .
H19 H 0.7881 -0.2511 0.1636 0.029 Uiso 1 1 calc R . .
C20 C 0.7969(3) -0.4181(6) 0.11901(13) 0.0292(9) Uani 1 1 d . . .
H20 H 0.8485 -0.4574 0.1262 0.035 Uiso 1 1 calc R . .
C21 C 0.7578(3) -0.4828(6) 0.08695(14) 0.0349(11) Uani 1 1 d . . .
H21 H 0.7827 -0.5662 0.0720 0.042 Uiso 1 1 calc R . .
C22 C 0.6824(3) -0.4272(6) 0.07623(13) 0.0325(10) Uani 1 1 d . . .
H22 H 0.6555 -0.4729 0.0541 0.039 Uiso 1 1 calc R . .
C23 C 0.6458(2) -0.3039(5) 0.09804(12) 0.0242(8) Uani 1 1 d . . .
H23 H 0.5938 -0.2673 0.0909 0.029 Uiso 1 1 calc R . .
C24 C 0.5000 0.2194(12) 0.2500 0.088(4) Uani 1 2 d S . .
H24A H 0.4591 0.1443 0.2600 0.105 Uiso 0.50 1 calc PR . .
H24B H 0.5409 0.1443 0.2400 0.105 Uiso 0.50 1 calc PR . .
P1 P 0.68295(6) 0.11904(12) 0.13089(3) 0.01657(19) Uani 1 1 d . . .
Cl1 Cl 0.94922(6) 0.18903(16) 0.13835(3) 0.0335(2) Uani 1 1 d . . .
Cl2 Cl 0.45736(12) 0.3444(2) 0.21263(6) 0.0735(5) Uani 1 1 d . . .
Au1 Au 0.815254(8) 0.143431(19) 0.133737(4) 0.01969(6) 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
C2 C1 C6 119.0(4) . . ?
C2 C1 P1 120.3(3) . . ?
C6 C1 P1 120.6(3) . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 C7 115.9(4) . . ?
C1 C2 C7 125.2(4) . . ?
C4 C3 C2 122.8(5) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 C8 121.7(5) . . ?
C5 C4 C8 120.8(5) . . ?
C4 C5 C6 122.9(4) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C9 115.8(4) . . ?
C1 C6 C9 125.5(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 C11 C12 115.5(3) . . ?
C18 C11 P1 107.1(3) . . ?
C12 C11 P1 113.6(3) . . ?
C18 C11 H11 106.7 . . ?
C12 C11 H11 106.7 . . ?
P1 C11 H11 106.7 . . ?
C17 C12 C13 118.1(4) . . ?
C17 C12 C11 118.2(3) . . ?
C13 C12 C11 123.7(4) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C19 C18 C23 119.0(4) . . ?
C19 C18 C11 121.6(3) . . ?
C23 C18 C11 119.3(3) . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
Cl2 C24 Cl2 113.0(5) 2_655 . ?
Cl2 C24 H24A 109.0 2_655 . ?
Cl2 C24 H24A 109.0 . . ?
Cl2 C24 H24B 109.0 2_655 . ?
Cl2 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C10 P1 C1 109.01(19) . . ?
C10 P1 C11 106.29(19) . . ?
C1 P1 C11 105.69(17) . . ?
C10 P1 Au1 107.06(14) . . ?
C1 P1 Au1 115.20(13) . . ?
C11 P1 Au1 113.22(12) . . ?
P1 Au1 Cl1 175.69(4) . . ?
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
C1 C2 1.419(6) . ?
C1 C6 1.426(5) . ?
C1 P1 1.852(4) . ?
C2 C3 1.403(6) . ?
C2 C7 1.520(6) . ?
C3 C4 1.385(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(7) . ?
C4 C8 1.525(6) . ?
C5 C6 1.398(6) . ?
C5 H5 0.9500 . ?
C6 C9 1.523(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 P1 1.833(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C18 1.525(6) . ?
C11 C12 1.531(5) . ?
C11 P1 1.875(4) . ?
C11 H11 1.0000 . ?
C12 C17 1.398(6) . ?
C12 C13 1.405(5) . ?
C13 C14 1.394(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.397(6) . ?
C18 C23 1.406(6) . ?
C19 C20 1.406(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 Cl2 1.760(6) 2_655 ?
C24 Cl2 1.760(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
P1 Au1 2.2574(10) . ?
Cl1 Au1 2.3050(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 5.1(6) . . . . ?
P1 C1 C2 C3 -170.7(3) . . . . ?
C6 C1 C2 C7 -173.3(4) . . . . ?
P1 C1 C2 C7 10.9(6) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C7 C2 C3 C4 177.7(4) . . . . ?
C2 C3 C4 C5 -3.3(7) . . . . ?
C2 C3 C4 C8 179.5(5) . . . . ?
C3 C4 C5 C6 3.3(7) . . . . ?
C8 C4 C5 C6 -179.5(5) . . . . ?
C4 C5 C6 C1 0.9(7) . . . . ?
C4 C5 C6 C9 -178.1(5) . . . . ?
C2 C1 C6 C5 -5.1(6) . . . . ?
P1 C1 C6 C5 170.7(3) . . . . ?
C2 C1 C6 C9 173.7(4) . . . . ?
P1 C1 C6 C9 -10.4(6) . . . . ?
C18 C11 C12 C17 -88.8(4) . . . . ?
P1 C11 C12 C17 147.0(3) . . . . ?
C18 C11 C12 C13 91.5(5) . . . . ?
P1 C11 C12 C13 -32.7(5) . . . . ?
C17 C12 C13 C14 -2.8(6) . . . . ?
C11 C12 C13 C14 176.9(4) . . . . ?
C12 C13 C14 C15 1.4(7) . . . . ?
C13 C14 C15 C16 1.2(7) . . . . ?
C14 C15 C16 C17 -2.2(7) . . . . ?
C15 C16 C17 C12 0.7(7) . . . . ?
C13 C12 C17 C16 1.8(6) . . . . ?
C11 C12 C17 C16 -177.9(4) . . . . ?
C12 C11 C18 C19 -42.4(5) . . . . ?
P1 C11 C18 C19 85.1(4) . . . . ?
C12 C11 C18 C23 141.1(4) . . . . ?
P1 C11 C18 C23 -91.3(4) . . . . ?
C23 C18 C19 C20 2.4(6) . . . . ?
C11 C18 C19 C20 -174.1(4) . . . . ?
C18 C19 C20 C21 -1.0(6) . . . . ?
C19 C20 C21 C22 -0.3(7) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C21 C22 C23 C18 1.0(6) . . . . ?
C19 C18 C23 C22 -2.4(6) . . . . ?
C11 C18 C23 C22 174.2(4) . . . . ?
C2 C1 P1 C10 142.9(3) . . . . ?
C6 C1 P1 C10 -32.9(4) . . . . ?
C2 C1 P1 C11 -103.2(3) . . . . ?
C6 C1 P1 C11 81.0(3) . . . . ?
C2 C1 P1 Au1 22.5(4) . . . . ?
C6 C1 P1 Au1 -153.2(3) . . . . ?
C18 C11 P1 C10 -174.1(3) . . . . ?
C12 C11 P1 C10 -45.4(3) . . . . ?
C18 C11 P1 C1 70.2(3) . . . . ?
C12 C11 P1 C1 -161.1(3) . . . . ?
C18 C11 P1 Au1 -56.8(3) . . . . ?
C12 C11 P1 Au1 71.9(3) . . . . ?
C10 P1 Au1 Cl1 -16.4(5) . . . . ?
C1 P1 Au1 Cl1 105.0(5) . . . . ?
C11 P1 Au1 Cl1 -133.2(5) . . . . ?
