#------------------------------------------------------------------------------
#$Date: 2019-07-08 09:44:11 +0300 (Mon, 08 Jul 2019) $
#$Revision: 216801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551993.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_1551993
loop_
_publ_author_name
'Manuel Alcarazo'
'Christian W. Lehmann'
'Anakuthil Anoop'
'Walter Thiel'
'Alois Furstner'
_publ_section_title
;
 Coordination chemistry at carbon
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              295
_journal_page_last               301
_journal_paper_doi               10.1038/nchem.248
_journal_volume                  1
_journal_year                    2009
_chemical_compound_source        CH2Cl2/Pentane
_chemical_formula_moiety         'C32 H23 Au Cl P, CH2Cl2'
_chemical_formula_sum            'C33 H25 Au Cl3 P'
_chemical_formula_weight         755.82
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.8724(8)
_cell_length_b                   20.8516(17)
_cell_length_c                   27.507(2)
_cell_measurement_reflns_used    213558
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.713
_cell_measurement_theta_min      5.917
_cell_volume                     5662.5(8)
_computing_cell_refinement       'Denzo / Scalepack (Otwinowski 1997)'
_computing_data_collection       'Collect software (Nonius, 1998)'
_computing_data_reduction        'Denzo / Scalepack (Otwinowski 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.18
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD ω-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.3 mm focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            203606
_diffrn_reflns_theta_full        36.58
_diffrn_reflns_theta_max         36.58
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.558
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker AXS (2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.535
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         13686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0208
_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)+(0.0146P)²+7.5901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                11472
_reflns_number_total             13686
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nchem.248-s3.cif
_cod_data_source_block           6335
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (51 times).

data item '_geom_angle_publ_flag' value 'Y' was changed to 'y' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (58 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (25 times).

data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (42 times).

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5662.4(8)
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1551993
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_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 0.56060(14) 0.21223(7) 0.10904(5) 0.0113(2) Uani 1 1 d . . .
C2 C 0.63142(14) 0.20014(7) 0.15055(5) 0.0119(2) Uani 1 1 d . . .
C3 C 0.72102(15) 0.24720(8) 0.17575(6) 0.0151(3) Uani 1 1 d . . .
C4 C 0.80786(17) 0.21387(9) 0.20756(6) 0.0182(3) Uani 1 1 d . . .
C5 C 0.76732(16) 0.14616(9) 0.20816(6) 0.0172(3) Uani 1 1 d . . .
C6 C 0.65529(15) 0.13861(7) 0.17688(6) 0.0137(2) Uani 1 1 d . . .
C7 C 0.58330(17) 0.08125(8) 0.17766(6) 0.0162(3) Uani 1 1 d . . .
H7 H 0.5041 0.0770 0.1596 0.019 Uiso 1 1 calc R . .
C8 C 0.6308(2) 0.03025(9) 0.20569(7) 0.0222(3) Uani 1 1 d . . .
H8 H 0.5829 -0.0082 0.2062 0.027 Uiso 1 1 calc R . .
C9 C 0.7487(2) 0.03633(10) 0.23278(7) 0.0271(4) Uani 1 1 d . . .
H9 H 0.7825 0.0011 0.2496 0.033 Uiso 1 1 calc R . .
C10 C 0.81701(19) 0.09481(10) 0.23488(7) 0.0244(4) Uani 1 1 d . . .
H10 H 0.8944 0.0993 0.2538 0.029 Uiso 1 1 calc R . .
C11 C 0.90832(19) 0.24578(11) 0.23373(7) 0.0267(4) Uani 1 1 d . . .
H11 H 0.9663 0.2234 0.2542 0.032 Uiso 1 1 calc R . .
C12 C 0.9197(2) 0.31165(12) 0.22845(8) 0.0332(5) Uani 1 1 d . . .
H12 H 0.9860 0.3338 0.2456 0.040 Uiso 1 1 calc R . .
C13 C 0.8330(2) 0.34482(10) 0.19776(8) 0.0306(4) Uani 1 1 d . . .
H13 H 0.8414 0.3891 0.1951 0.037 Uiso 1 1 calc R . .
C14 C 0.73329(19) 0.31332(9) 0.17081(7) 0.0216(3) Uani 1 1 d . . .
H14 H 0.6765 0.3360 0.1500 0.026 Uiso 1 1 calc R . .
C15 C 0.56814(15) 0.07464(7) 0.06960(5) 0.0118(2) Uani 1 1 d . . .
C16 C 0.70968(15) 0.07067(7) 0.07049(6) 0.0149(3) Uani 1 1 d . . .
H16 H 0.7616 0.1079 0.0704 0.018 Uiso 1 1 calc R . .
C17 C 0.77261(17) 0.01105(8) 0.07150(6) 0.0184(3) Uani 1 1 d . . .
H17 H 0.8667 0.0085 0.0718 0.022 Uiso 1 1 calc R . .
C18 C 0.69577(19) -0.04481(8) 0.07213(7) 0.0200(3) Uani 1 1 d . . .
H18 H 0.7383 -0.0846 0.0734 0.024 Uiso 1 1 calc R . .
C19 C 0.55515(19) -0.04107(8) 0.07078(7) 0.0201(3) Uani 1 1 d . . .
H19 H 0.5036 -0.0784 0.0710 0.024 Uiso 1 1 calc R . .
C20 C 0.49137(16) 0.01832(8) 0.06906(6) 0.0168(3) Uani 1 1 d . . .
H20 H 0.3974 0.0206 0.0675 0.020 Uiso 1 1 calc R . .
C21 C 0.31274(14) 0.14094(7) 0.08930(6) 0.0133(2) Uani 1 1 d . . .
C22 C 0.27595(15) 0.15656(8) 0.13705(6) 0.0152(3) Uani 1 1 d . . .
H22 H 0.3383 0.1763 0.1575 0.018 Uiso 1 1 calc R . .
C23 C 0.14643(16) 0.14266(9) 0.15384(6) 0.0190(3) Uani 1 1 d . . .
H23 H 0.1226 0.1524 0.1857 0.023 Uiso 1 1 calc R . .
C24 C 0.05248(16) 0.11415(9) 0.12287(7) 0.0212(3) Uani 1 1 d . . .
H24 H -0.0339 0.1045 0.1342 0.025 Uiso 1 1 calc R . .
C25 C 0.08744(17) 0.10004(10) 0.07510(6) 0.0212(3) Uani 1 1 d . . .
H25 H 0.0237 0.0820 0.0543 0.025 Uiso 1 1 calc R . .
C26 C 0.21730(15) 0.11285(8) 0.05825(6) 0.0170(3) Uani 1 1 d . . .
H26 H 0.2408 0.1028 0.0264 0.020 Uiso 1 1 calc R . .
C27 C 0.49237(14) 0.18089(7) 0.00889(5) 0.0118(2) Uani 1 1 d . . .
C28 C 0.38022(15) 0.20967(8) -0.01304(6) 0.0151(3) Uani 1 1 d . . .
H28 H 0.2997 0.2142 0.0042 0.018 Uiso 1 1 calc R . .
C29 C 0.38927(17) 0.23147(8) -0.06074(6) 0.0182(3) Uani 1 1 d . . .
H29 H 0.3144 0.2503 -0.0754 0.022 Uiso 1 1 calc R . .
C30 C 0.50946(17) 0.22523(9) -0.08658(6) 0.0178(3) Uani 1 1 d . . .
H30 H 0.5143 0.2392 -0.1186 0.021 Uiso 1 1 calc R . .
C31 C 0.62251(16) 0.19807(8) -0.06453(6) 0.0158(3) Uani 1 1 d . . .
H31 H 0.7037 0.1951 -0.0815 0.019 Uiso 1 1 calc R . .
C32 C 0.61412(15) 0.17528(8) -0.01703(6) 0.0140(2) Uani 1 1 d . . .
H32 H 0.6892 0.1563 -0.0025 0.017 Uiso 1 1 calc R . .
C99 C 0.3137(2) 0.45791(11) 0.15014(8) 0.0291(4) Uani 1 1 d . . .
H99A H 0.3244 0.4500 0.1156 0.035 Uiso 1 1 calc R . .
H99B H 0.2806 0.5014 0.1541 0.035 Uiso 1 1 calc R . .
P1 P 0.48600(4) 0.152399(19) 0.070836(14) 0.01018(6) Uani 1 1 d . . .
Cl1 Cl 0.45351(4) 0.394407(18) 0.044055(14) 0.01682(6) Uani 1 1 d . . .
Cl2 Cl 0.19300(6) 0.40375(3) 0.17400(2) 0.03732(12) Uani 1 1 d . . .
Cl3 Cl 0.47270(6) 0.45076(3) 0.17895(2) 0.03451(11) Uani 1 1 d . . .
Au1 Au 0.514457(5) 0.298315(3) 0.079504(2) 0.01169(2) 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 P1 125.05(11) . . y
C2 C1 Au1 128.06(11) . . y
P1 C1 Au1 106.87(7) . . y
C1 C2 C3 124.89(14) . . y
C1 C2 C6 130.31(14) . . y
C3 C2 C6 104.26(12) . . y
C14 C3 C4 119.80(15) . . y
C14 C3 C2 131.17(15) . . y
C4 C3 C2 108.97(14) . . y
C11 C4 C3 121.21(18) . . y
C11 C4 C5 130.33(17) . . y
C3 C4 C5 108.40(14) . . y
C10 C5 C6 120.93(17) . . y
C10 C5 C4 130.66(16) . . y
C6 C5 C4 108.33(14) . . y
C7 C6 C5 119.15(15) . . y
C7 C6 C2 131.76(14) . . y
C5 C6 C2 108.91(14) . . y
C6 C7 C8 119.50(16) . . y
C6 C7 H7 120.2 . . n
C8 C7 H7 120.2 . . n
C9 C8 C7 120.59(18) . . y
C9 C8 H8 119.7 . . n
C7 C8 H8 119.7 . . n
C8 C9 C10 120.49(17) . . y
C8 C9 H9 119.8 . . n
C10 C9 H9 119.8 . . n
C5 C10 C9 118.80(17) . . y
C5 C10 H10 120.6 . . n
C9 C10 H10 120.6 . . n
C12 C11 C4 118.45(19) . . y
C12 C11 H11 120.8 . . n
C4 C11 H11 120.8 . . n
C11 C12 C13 120.53(18) . . y
C11 C12 H12 119.7 . . n
C13 C12 H12 119.7 . . n
C12 C13 C14 121.6(2) . . y
C12 C13 H13 119.2 . . n
C14 C13 H13 119.2 . . n
C3 C14 C13 118.42(18) . . y
C3 C14 H14 120.8 . . n
C13 C14 H14 120.8 . . n
C20 C15 C16 119.45(14) . . y
C20 C15 P1 120.60(12) . . y
C16 C15 P1 119.93(11) . . y
C17 C16 C15 119.95(15) . . y
C17 C16 H16 120.0 . . n
C15 C16 H16 120.0 . . n
C18 C17 C16 120.38(15) . . y
C18 C17 H17 119.8 . . n
C16 C17 H17 119.8 . . n
C17 C18 C19 119.82(15) . . y
C17 C18 H18 120.1 . . n
C19 C18 H18 120.1 . . n
C20 C19 C18 120.20(15) . . y
C20 C19 H19 119.9 . . n
C18 C19 H19 119.9 . . n
C19 C20 C15 120.17(15) . . y
C19 C20 H20 119.9 . . n
C15 C20 H20 119.9 . . n
C26 C21 C22 119.64(14) . . y
C26 C21 P1 121.53(12) . . y
C22 C21 P1 118.68(11) . . y
C23 C22 C21 120.09(15) . . y
C23 C22 H22 120.0 . . n
C21 C22 H22 120.0 . . n
C22 C23 C24 119.91(16) . . y
C22 C23 H23 120.0 . . n
C24 C23 H23 120.0 . . n
C25 C24 C23 120.21(15) . . y
C25 C24 H24 119.9 . . n
C23 C24 H24 119.9 . . n
C26 C25 C24 120.25(16) . . y
C26 C25 H25 119.9 . . n
C24 C25 H25 119.9 . . n
C25 C26 C21 119.87(15) . . y
C25 C26 H26 120.1 . . n
C21 C26 H26 120.1 . . n
C28 C27 C32 119.73(14) . . y
C28 C27 P1 121.42(11) . . y
C32 C27 P1 118.83(11) . . y
C29 C28 C27 119.78(14) . . y
C29 C28 H28 120.1 . . n
C27 C28 H28 120.1 . . n
C30 C29 C28 120.43(15) . . y
C30 C29 H29 119.8 . . n
C28 C29 H29 119.8 . . n
C29 C30 C31 120.03(15) . . y
C29 C30 H30 120.0 . . n
C31 C30 H30 120.0 . . n
C30 C31 C32 120.03(14) . . y
C30 C31 H31 120.0 . . n
C32 C31 H31 120.0 . . n
C31 C32 C27 119.96(14) . . y
C31 C32 H32 120.0 . . n
C27 C32 H32 120.0 . . n
Cl3 C99 Cl2 112.26(12) . . y
Cl3 C99 H99A 109.2 . . n
Cl2 C99 H99A 109.2 . . n
Cl3 C99 H99B 109.2 . . n
Cl2 C99 H99B 109.2 . . n
H99A C99 H99B 107.9 . . n
C1 P1 C21 108.54(7) . . y
C1 P1 C27 108.08(7) . . y
C21 P1 C27 110.06(7) . . y
C1 P1 C15 116.76(7) . . y
C21 P1 C15 108.15(7) . . y
C27 P1 C15 105.12(7) . . y
C1 Au1 Cl1 177.40(4) . . y
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 1.362(2) . y
C1 P1 1.7897(15) . y
C1 Au1 2.0223(14) . y
C2 C3 1.492(2) . y
C2 C6 1.492(2) . y
C3 C14 1.391(2) . y
C3 C4 1.408(2) . y
C4 C11 1.394(2) . y
C4 C5 1.467(3) . y
C5 C10 1.388(2) . y
C5 C6 1.410(2) . y
C6 C7 1.391(2) . y
C7 C8 1.395(2) . y
C7 H7 0.9300 . n
C8 C9 1.389(3) . y
C8 H8 0.9300 . n
C9 C10 1.394(3) . y
C9 H9 0.9300 . n
C10 H10 0.9300 . n
C11 C12 1.386(3) . y
C11 H11 0.9300 . n
C12 C13 1.387(3) . y
C12 H12 0.9300 . n
C13 C14 1.396(3) . y
C13 H13 0.9300 . n
C14 H14 0.9300 . n
C15 C20 1.398(2) . y
C15 C16 1.400(2) . y
C15 P1 1.8132(15) . y
C16 C17 1.390(2) . y
C16 H16 0.9300 . n
C17 C18 1.390(2) . y
C17 H17 0.9300 . n
C18 C19 1.391(3) . y
C18 H18 0.9300 . n
C19 C20 1.390(2) . y
C19 H19 0.9300 . n
C20 H20 0.9300 . n
C21 C26 1.400(2) . y
C21 C22 1.401(2) . y
C21 P1 1.8001(15) . y
C22 C23 1.390(2) . y
C22 H22 0.9300 . n
C23 C24 1.392(3) . y
C23 H23 0.9300 . n
C24 C25 1.390(3) . y
C24 H24 0.9300 . n
C25 C26 1.389(2) . y
C25 H25 0.9300 . n
C26 H26 0.9300 . n
C27 C28 1.396(2) . y
C27 C32 1.402(2) . y
C27 P1 1.8058(15) . y
C28 C29 1.392(2) . y
C28 H28 0.9300 . n
C29 C30 1.389(2) . y
C29 H29 0.9300 . n
C30 C31 1.391(2) . y
C30 H30 0.9300 . n
C31 C32 1.393(2) . y
C31 H31 0.9300 . n
C32 H32 0.9300 . n
C99 Cl3 1.765(2) . y
C99 Cl2 1.768(2) . y
C99 H99A 0.9700 . n
C99 H99B 0.9700 . n
Cl1 Au1 2.3081(4) . y
