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#$Date: 2023-04-14 15:39:52 +0300 (Fri, 14 Apr 2023) $
#$Revision: 282633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100830.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_1100830
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            'C28 H26 Au Cl2 P'
_chemical_formula_weight         661.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 117.6930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1163(2)
_cell_length_b                   16.2269(3)
_cell_length_c                   14.1022(3)
_cell_measurement_reflns_used    67806
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     2657.65(9)
_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  0.084
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            67806
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    5.810
_exptl_absorpt_correction_T_max  0.8160
_exptl_absorpt_correction_T_min  0.4440
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+4.6670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                4444
_reflns_number_total             4834
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1100830
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C33 C 0.7871(4) 0.5388(3) 0.2908(4) 0.0278(11) Uani 1 1 d . . .
C32 C 0.6994(4) 0.4948(3) 0.2004(4) 0.0272(11) Uani 1 1 d . . .
C34 C 0.7595(6) 0.5802(4) 0.3623(5) 0.0426(14) Uani 1 1 d . . .
H34 H 0.6818 0.5824 0.3497 0.051 Uiso 1 1 calc R . .
C31 C 0.6301(5) 0.4542(3) 0.1280(4) 0.0316(12) Uani 1 1 d . . .
C35 C 0.8454(8) 0.6183(4) 0.4520(6) 0.055(2) Uani 1 1 d . . .
H35 H 0.8267 0.6461 0.5012 0.067 Uiso 1 1 calc R . .
C36 C 0.9592(8) 0.6157(4) 0.4697(6) 0.057(2) Uani 1 1 d . . .
H36 H 1.0181 0.6413 0.5314 0.069 Uiso 1 1 calc R . .
C38 C 0.9007(5) 0.5377(4) 0.3102(5) 0.0413(14) Uani 1 1 d . . .
H38 H 0.9204 0.5097 0.2618 0.050 Uiso 1 1 calc R . .
C41 C 0.2514(5) 0.4110(4) 0.0099(5) 0.0399(13) Uani 1 1 d . . .
H41A H 0.2039 0.4070 0.0467 0.060 Uiso 1 1 calc R . .
H41B H 0.2217 0.3732 -0.0512 0.060 Uiso 1 1 calc R . .
H41C H 0.2487 0.4676 -0.0155 0.060 Uiso 1 1 calc R . .
C42 C 0.3957(5) 0.2834(4) 0.1553(5) 0.0393(13) Uani 1 1 d . . .
H42A H 0.4744 0.2673 0.2063 0.059 Uiso 1 1 calc R . .
H42B H 0.3637 0.2432 0.0968 0.059 Uiso 1 1 calc R . .
H42C H 0.3479 0.2852 0.1918 0.059 Uiso 1 1 calc R . .
C37 C 0.9861(6) 0.5767(4) 0.3990(6) 0.0569(19) Uani 1 1 d . . .
H37 H 1.0635 0.5761 0.4104 0.068 Uiso 1 1 calc R . .
C43 C 0.4405(5) 0.4559(4) 0.2105(5) 0.0377(13) Uani 1 1 d . . .
H43A H 0.3880 0.4513 0.2420 0.057 Uiso 1 1 calc R . .
H43B H 0.4374 0.5121 0.1839 0.057 Uiso 1 1 calc R . .
H43C H 0.5192 0.4435 0.2652 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.68889(13) 0.41723(10) 0.48934(13) 0.0464(4) Uani 1 1 d . . .
Cl2 Cl 0.54787(16) 0.40403(11) 0.59865(14) 0.0531(4) Uani 1 1 d . . .
C1 C 0.6222(6) 0.3504(4) 0.5416(6) 0.0508(16) Uani 1 1 d . . .
H1A H 0.6815 0.3148 0.5968 0.061 Uiso 1 1 calc R . .
H1B H 0.5676 0.3143 0.4836 0.061 Uiso 1 1 calc R . .
Au1 Au 0.516441(15) 0.376592(11) 0.020292(14) 0.02341(10) Uani 1 1 d . . .
P1 P 0.39795(13) 0.38413(8) 0.10140(12) 0.0270(3) Uani 1 1 d . . .
C11 C 0.6201(5) 0.3555(3) -0.0479(4) 0.0285(11) Uani 1 1 d . . .
C21 C 0.4006(5) 0.2954(3) -0.0783(4) 0.0288(11) Uani 1 1 d . . .
C13 C 0.7573(4) 0.3152(3) -0.1301(4) 0.0282(11) Uani 1 1 d . . .
C18 C 0.8429(5) 0.3684(3) -0.1230(5) 0.0324(12) Uani 1 1 d . . .
H28 H 0.8516 0.4201 -0.0884 0.039 Uiso 1 1 calc R . .
C27 C 0.0544(5) 0.1658(4) -0.3495(5) 0.0381(13) Uani 1 1 d . . .
H15 H -0.0099 0.1864 -0.4115 0.046 Uiso 1 1 calc R . .
C12 C 0.6819(5) 0.3364(3) -0.0852(4) 0.0314(11) Uani 1 1 d . . .
C22 C 0.3268(4) 0.2455(3) -0.1287(4) 0.0254(10) Uani 1 1 d . . .
C17 C 0.9160(5) 0.3481(4) -0.1650(5) 0.0374(13) Uani 1 1 d . . .
H27 H 0.9744 0.3855 -0.1590 0.045 Uiso 1 1 calc R . .
C16 C 0.9040(5) 0.2724(4) -0.2164(5) 0.0396(14) Uani 1 1 d . . .
H26 H 0.9546 0.2579 -0.2447 0.047 Uiso 1 1 calc R . .
C14 C 0.7459(4) 0.2392(3) -0.1820(4) 0.0319(11) Uani 1 1 d . . .
H24 H 0.6883 0.2014 -0.1871 0.038 Uiso 1 1 calc R . .
C15 C 0.8182(5) 0.2189(4) -0.2258(5) 0.0377(13) Uani 1 1 d . . .
H25 H 0.8084 0.1680 -0.2623 0.045 Uiso 1 1 calc R . .
C26 C 0.0608(5) 0.0826(4) -0.3241(5) 0.0405(14) Uani 1 1 d . . .
H16 H 0.0012 0.0460 -0.3686 0.049 Uiso 1 1 calc R . .
C23 C 0.2367(4) 0.1896(3) -0.1936(4) 0.0258(10) Uani 1 1 d . . .
C24 C 0.2431(5) 0.1059(4) -0.1680(4) 0.0350(12) Uani 1 1 d . . .
H18 H 0.3074 0.0851 -0.1062 0.042 Uiso 1 1 calc R . .
C28 C 0.1415(4) 0.2184(3) -0.2848(4) 0.0297(11) Uani 1 1 d . . .
H14 H 0.1365 0.2752 -0.3025 0.036 Uiso 1 1 calc R . .
C25 C 0.1548(6) 0.0537(4) -0.2334(5) 0.0437(15) Uani 1 1 d . . .
H17 H 0.1589 -0.0031 -0.2156 0.052 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'
Cl Cl 0.1484 0.1585 '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'
