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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/1/10/08/1100831.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_1100831
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            'C32 H46 Au N'
_chemical_formula_weight         641.66
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_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                   17.27720(10)
_cell_length_b                   18.3213(2)
_cell_length_c                   18.6586(2)
_cell_measurement_reflns_used    124873
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     5906.21(10)
_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  0.072
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            124873
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    5.000
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.305
_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            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          1.00
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0895P)²+6.5974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                5040
_reflns_number_total             5427
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1100831
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
C132 C 0.5433(2) -0.0971(2) 0.0939(2) 0.0294(9) Uani 1 1 d . . .
H32A H 0.5816 -0.0999 0.0545 0.035 Uiso 1 1 calc R . .
H32B H 0.5440 -0.1441 0.1200 0.035 Uiso 1 1 calc R . .
C141 C 0.6599(2) 0.0263(2) 0.2232(2) 0.0261(8) Uani 1 1 d . . .
H44A H 0.6531 0.0689 0.1912 0.031 Uiso 1 1 calc R . .
H44B H 0.7146 0.0258 0.2390 0.031 Uiso 1 1 calc R . .
C122 C 0.7225(2) -0.1248(2) 0.2653(2) 0.0304(8) Uani 1 1 d . . .
H12A H 0.7396 -0.0803 0.2909 0.036 Uiso 1 1 calc R . .
H12B H 0.7626 -0.1377 0.2296 0.036 Uiso 1 1 calc R . .
C21 C 0.8346(3) 0.1522(2) 0.4282(2) 0.0367(9) Uani 1 1 d . . .
C11 C 0.8836(2) 0.0172(3) 0.2671(2) 0.0364(9) Uani 1 1 d . . .
C142 C 0.6085(2) 0.0370(2) 0.2894(2) 0.0322(9) Uani 1 1 d . . .
H42A H 0.5533 0.0350 0.2753 0.039 Uiso 1 1 calc R . .
H42B H 0.6183 -0.0024 0.3245 0.039 Uiso 1 1 calc R . .
C112 C 0.7089(2) 0.0068(2) 0.0647(2) 0.0298(8) Uani 1 1 d . . .
H11A H 0.6646 -0.0019 0.0322 0.036 Uiso 1 1 calc R . .
H11B H 0.7035 0.0563 0.0854 0.036 Uiso 1 1 calc R . .
C24 C 0.8645(2) 0.2753(3) 0.5739(3) 0.0376(10) Uani 1 1 d . . .
H24 H 0.9149 0.2753 0.5536 0.045 Uiso 1 1 calc R . .
C12 C 0.9056(2) -0.0294(3) 0.2261(2) 0.0365(9) Uani 1 1 d . . .
C124 C 0.7903(3) -0.2092(3) 0.3516(2) 0.0410(11) Uani 1 1 d . . .
H12C H 0.8221 -0.2336 0.3153 0.062 Uiso 1 1 calc R . .
H12D H 0.7813 -0.2426 0.3917 0.062 Uiso 1 1 calc R . .
H12E H 0.8172 -0.1656 0.3689 0.062 Uiso 1 1 calc R . .
C13 C 0.9390(3) -0.0889(3) 0.1849(3) 0.0398(12) Uani 1 1 d . . .
C28 C 0.7314(3) 0.2379(3) 0.5713(3) 0.0395(10) Uani 1 1 d . . .
H28 H 0.6900 0.2121 0.5494 0.047 Uiso 1 1 calc R . .
C133 C 0.4629(3) -0.0841(2) 0.0628(2) 0.0322(9) Uani 1 1 d . . .
H33A H 0.4243 -0.0838 0.1020 0.039 Uiso 1 1 calc R . .
H33B H 0.4615 -0.0357 0.0391 0.039 Uiso 1 1 calc R . .
C23 C 0.8055(3) 0.2351(2) 0.5411(2) 0.0341(9) Uani 1 1 d . . .
C114 C 0.7862(3) 0.0545(3) -0.0397(3) 0.0461(11) Uani 1 1 d . . .
H11C H 0.7460 0.0413 -0.0744 0.069 Uiso 1 1 calc R . .
H11D H 0.8371 0.0522 -0.0629 0.069 Uiso 1 1 calc R . .
H11E H 0.7770 0.1042 -0.0223 0.069 Uiso 1 1 calc R . .
C113 C 0.7841(3) 0.0015(3) 0.0231(2) 0.0389(10) Uani 1 1 d . . .
H11F H 0.7905 -0.0489 0.0050 0.047 Uiso 1 1 calc R . .
H11G H 0.8280 0.0121 0.0557 0.047 Uiso 1 1 calc R . .
C22 C 0.8211(3) 0.1902(2) 0.4791(2) 0.0342(9) Uani 1 1 d . . .
C123 C 0.7131(2) -0.1872(2) 0.3187(2) 0.0305(8) Uani 1 1 d . . .
H12F H 0.6772 -0.1721 0.3573 0.037 Uiso 1 1 calc R . .
H12G H 0.6901 -0.2299 0.2940 0.037 Uiso 1 1 calc R . .
C18 C 0.9646(3) -0.0785(3) 0.1147(3) 0.0543(15) Uani 1 1 d . . .
H18 H 0.9570 -0.0328 0.0917 0.065 Uiso 1 1 calc R . .
C134 C 0.4418(3) -0.1425(3) 0.0090(3) 0.0424(11) Uani 1 1 d . . .
H34A H 0.4782 -0.1409 -0.0313 0.064 Uiso 1 1 calc R . .
H34B H 0.3891 -0.1339 -0.0086 0.064 Uiso 1 1 calc R . .
H34C H 0.4443 -0.1905 0.0320 0.064 Uiso 1 1 calc R . .
C143 C 0.6263(3) 0.1106(3) 0.3232(3) 0.0421(10) Uani 1 1 d . . .
H43A H 0.6145 0.1498 0.2883 0.051 Uiso 1 1 calc R . .
H43B H 0.6821 0.1132 0.3347 0.051 Uiso 1 1 calc R . .
C144 C 0.5795(3) 0.1231(3) 0.3912(3) 0.0530(13) Uani 1 1 d . . .
H44C H 0.5241 0.1210 0.3799 0.080 Uiso 1 1 calc R . .
H44D H 0.5921 0.1711 0.4111 0.080 Uiso 1 1 calc R . .
H44E H 0.5921 0.0851 0.4263 0.080 Uiso 1 1 calc R . .
C14 C 0.9497(3) -0.1563(3) 0.2174(3) 0.0521(13) Uani 1 1 d . . .
H14 H 0.9317 -0.1642 0.2649 0.062 Uiso 1 1 calc R . .
C26 C 0.7771(3) 0.3154(3) 0.6655(3) 0.0430(11) Uani 1 1 d . . .
H26 H 0.7677 0.3415 0.7087 0.052 Uiso 1 1 calc R . .
C25 C 0.8501(3) 0.3153(3) 0.6359(3) 0.0438(11) Uani 1 1 d . . .
H25 H 0.8906 0.3424 0.6577 0.053 Uiso 1 1 calc R . .
C27 C 0.7182(3) 0.2784(3) 0.6331(3) 0.0484(12) Uani 1 1 d . . .
H27 H 0.6676 0.2803 0.6530 0.058 Uiso 1 1 calc R . .
C15 C 0.9872(3) -0.2129(4) 0.1801(4) 0.0643(16) Uani 1 1 d . . .
H15 H 0.9949 -0.2588 0.2025 0.077 Uiso 1 1 calc R . .
C17 C 1.0011(3) -0.1346(4) 0.0786(3) 0.0682(18) Uani 1 1 d . . .
H17 H 1.0186 -0.1270 0.0309 0.082 Uiso 1 1 calc R . .
C16 C 1.0126(3) -0.2015(4) 0.1109(4) 0.0686(19) Uani 1 1 d . . .
H16 H 1.0380 -0.2396 0.0856 0.082 Uiso 1 1 calc R . .
Au1 Au 0.857107(10) 0.086225(9) 0.345702(9) 0.03317(12) Uani 1 1 d . . .
N1 N 0.64500(15) -0.04252(19) 0.18002(18) 0.0236(7) Uani 1 1 d . . .
C121 C 0.6462(2) -0.1100(3) 0.2273(2) 0.0279(8) Uani 1 1 d . . .
H12H H 0.6332 -0.1529 0.1975 0.033 Uiso 1 1 calc R . .
H12I H 0.6051 -0.1049 0.2640 0.033 Uiso 1 1 calc R . .
C131 C 0.5654(2) -0.0354(2) 0.1450(2) 0.0266(8) Uani 1 1 d . . .
H31A H 0.5259 -0.0327 0.1833 0.032 Uiso 1 1 calc R . .
H31B H 0.5637 0.0112 0.1182 0.032 Uiso 1 1 calc R . .
C111 C 0.7087(2) -0.0497(2) 0.1243(2) 0.0266(8) Uani 1 1 d . . .
H11H H 0.7592 -0.0472 0.1493 0.032 Uiso 1 1 calc R . .
H11I H 0.7047 -0.0987 0.1022 0.032 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'
N N 0.0061 0.0033 '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'
