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#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100834.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_1100834
loop_
_publ_author_name
'Schuster, Oliver'
'Schmidbaur, Hubert'
_publ_section_title
;
 Preparative Routes to the First Tri- and Tetra(alkynyl)gold(III)
 Compounds:  (L)Au(C⋮CR) ₃ and [ER ₄ ]
 ⁺ [Au(C⋮CR) ₄ ] ⁻
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2289
_journal_page_last               2296
_journal_paper_doi               10.1021/om050038q
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C27 H24 Au P'
_chemical_formula_weight         576.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.9382(6)
_cell_angle_beta                 73.8315(6)
_cell_angle_gamma                78.4370(9)
_cell_formula_units_Z            2
_cell_length_a                   9.26320(10)
_cell_length_b                   11.1278(2)
_cell_length_c                   12.1561(2)
_cell_measurement_reflns_used    25643
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1176.05(3)
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'NONIUS DIP 2020'
_diffrn_measurement_method       phi-rotation
_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  0.042
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25643
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    6.332
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Platon Delabs
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0366P)²+0.6137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                4021
_reflns_number_total             4054
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1100834
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Au1 Au 0.426784(11) 0.333438(9) 0.068133(9) 0.02349(7) Uani 1 1 d . . .
P1 P 0.32273(11) 0.37522(9) -0.08817(8) 0.0279(2) Uani 1 1 d . . .
C11 C 0.5106(4) 0.2890(3) 0.2071(3) 0.0234(7) Uani 1 1 d . . .
C12 C 0.5555(4) 0.2605(3) 0.2916(3) 0.0281(7) Uani 1 1 d . . .
C13 C 0.6165(3) 0.2266(3) 0.3895(3) 0.0246(6) Uani 1 1 d . . .
C14 C 0.6406(4) 0.1042(3) 0.4331(3) 0.0312(7) Uani 1 1 d . . .
H14A H 0.6123 0.0429 0.3995 0.037 Uiso 1 1 calc R . .
C15 C 0.7053(5) 0.0715(3) 0.5244(3) 0.0383(8) Uani 1 1 d . . .
H15A H 0.7190 -0.0119 0.5539 0.046 Uiso 1 1 calc R . .
C16 C 0.7500(4) 0.1582(3) 0.5730(3) 0.0361(8) Uani 1 1 d . . .
H16A H 0.7966 0.1347 0.6346 0.043 Uiso 1 1 calc R . .
C17 C 0.7263(5) 0.2810(4) 0.5312(3) 0.0350(8) Uani 1 1 d . . .
H17A H 0.7568 0.3415 0.5645 0.042 Uiso 1 1 calc R . .
C18 C 0.6585(4) 0.3149(3) 0.4417(3) 0.0294(7) Uani 1 1 d . . .
H18A H 0.6401 0.3991 0.4152 0.035 Uiso 1 1 calc R . .
C21 C 0.5849(4) 0.2027(3) -0.0179(3) 0.0273(7) Uani 1 1 d . . .
C22 C 0.6711(4) 0.1179(3) -0.0659(3) 0.0286(8) Uani 1 1 d . . .
C23 C 0.7783(4) 0.0189(3) -0.1246(3) 0.0275(7) Uani 1 1 d . . .
C24 C 0.9312(4) -0.0017(3) -0.1233(3) 0.0319(7) Uani 1 1 d . . .
H24A H 0.9650 0.0509 -0.0836 0.038 Uiso 1 1 calc R . .
C25 C 1.0350(4) -0.0976(4) -0.1789(3) 0.0401(9) Uani 1 1 d . . .
H25A H 1.1386 -0.1111 -0.1764 0.048 Uiso 1 1 calc R . .
C26 C 0.9860(5) -0.1740(4) -0.2386(4) 0.0428(10) Uani 1 1 d . . .
H26A H 1.0567 -0.2393 -0.2777 0.051 Uiso 1 1 calc R . .
C27 C 0.8347(5) -0.1550(3) -0.2409(3) 0.0365(8) Uani 1 1 d . . .
H27A H 0.8017 -0.2073 -0.2815 0.044 Uiso 1 1 calc R . .
C28 C 0.7293(4) -0.0583(3) -0.1833(3) 0.0296(7) Uani 1 1 d . . .
H28A H 0.6252 -0.0458 -0.1845 0.036 Uiso 1 1 calc R . .
C31 C 0.2615(4) 0.4554(3) 0.1591(3) 0.0273(7) Uani 1 1 d . . .
C32 C 0.1575(4) 0.5179(3) 0.2220(3) 0.0290(8) Uani 1 1 d . . .
C33 C 0.0333(4) 0.5931(3) 0.2969(3) 0.0266(7) Uani 1 1 d . . .
C34 C 0.0204(4) 0.7207(3) 0.2862(3) 0.0288(7) Uani 1 1 d . . .
H34A H 0.0943 0.7584 0.2292 0.035 Uiso 1 1 calc R . .
C35 C -0.0994(4) 0.7929(3) 0.3581(3) 0.0364(8) Uani 1 1 d . . .
H35A H -0.1067 0.8797 0.3508 0.044 Uiso 1 1 calc R . .
C36 C -0.2090(4) 0.7390(4) 0.4410(4) 0.0410(9) Uani 1 1 d . . .
H36A H -0.2921 0.7889 0.4893 0.049 Uiso 1 1 calc R . .
C37 C -0.1965(5) 0.6124(4) 0.4528(4) 0.0435(9) Uani 1 1 d . . .
H37A H -0.2703 0.5750 0.5101 0.052 Uiso 1 1 calc R . .
C38 C -0.0760(4) 0.5400(4) 0.3809(3) 0.0380(8) Uani 1 1 d . . .
H38A H -0.0681 0.4531 0.3892 0.046 Uiso 1 1 calc R . .
C111 C 0.1969(4) 0.5213(3) -0.0922(3) 0.0353(8) Uani 1 1 d . . .
H11A H 0.1423 0.5234 -0.1511 0.053 Uiso 1 1 calc R . .
H11B H 0.2569 0.5877 -0.1107 0.053 Uiso 1 1 calc R . .
H11C H 0.1232 0.5320 -0.0172 0.053 Uiso 1 1 calc R . .
C112 C 0.2129(6) 0.2581(4) -0.0825(4) 0.0499(10) Uani 1 1 d . . .
H11D H 0.1634 0.2749 -0.1456 0.075 Uiso 1 1 calc R . .
H11E H 0.1350 0.2576 -0.0090 0.075 Uiso 1 1 calc R . .
H11F H 0.2803 0.1779 -0.0897 0.075 Uiso 1 1 calc R . .
C113 C 0.4609(5) 0.3714(4) -0.2258(3) 0.0417(9) Uani 1 1 d . . .
H11G H 0.4083 0.3807 -0.2868 0.063 Uiso 1 1 calc R . .
H11H H 0.5314 0.2926 -0.2301 0.063 Uiso 1 1 calc R . .
H11I H 0.5182 0.4387 -0.2354 0.063 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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
