#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:49:44 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233696 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/92/4349201.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_4349201
loop_
_publ_author_name
'Seki, Tomohiro'
'Jin, Mingoo'
'Ito, Hajime'
_publ_section_title
;
 Introduction of a Biphenyl Moiety for a Solvent-Responsive Aryl Gold(I)
 Isocyanide Complex with Mechanical Reactivation.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12309
_journal_page_last               12320
_journal_paper_doi               10.1021/acs.inorgchem.6b02107
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C55 H41 Au4 N4 O2'
_chemical_formula_sum            'C55 H41 Au4 N4 O2'
_chemical_formula_weight         1577.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.085(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.049(2)
_cell_length_b                   23.107(3)
_cell_length_c                   14.788(2)
_cell_measurement_reflns_used    4458
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     4781.7(11)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.512
_diffrn_measured_fraction_theta_max 0.513
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.512
_diffrn_reflns_Laue_measured_fraction_max 0.513
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9549
_diffrn_reflns_point_group_measured_fraction_full 0.512
_diffrn_reflns_point_group_measured_fraction_max 0.513
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         3.019
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.324
_exptl_absorpt_correction_T_max  0.217
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2924.00
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.124
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2279
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0193P)²+79.6741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1776
_reflns_number_total             2279
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            3-AcH.cif
_cod_data_source_block           MIN-299-1
_cod_original_cell_volume        4781.6(12)
_cod_database_code               4349201
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.53569(4) 0.42818(2) 0.48300(3) 0.02373(17) Uani 1 1 d . . . . .
Au3 Au 0.86911(4) 0.30624(2) 0.52813(3) 0.02334(17) Uani 1 1 d . . . . .
N2 N 0.7646(8) 0.3522(5) 0.6912(8) 0.0236(14) Uani 1 1 d . U . . .
N17 N 0.7089(8) 0.4664(5) 0.6197(7) 0.0238(14) Uani 1 1 d . U . . .
C4 C 0.8041(10) 0.3358(6) 0.6317(9) 0.0239(16) Uani 1 1 d . U . . .
C5 C 0.4243(10) 0.4032(7) 0.3923(10) 0.0330(16) Uani 1 1 d . U . . .
C6 C 0.4167(11) 0.4240(7) 0.3040(10) 0.0334(16) Uani 1 1 d . U . . .
H6 H 0.4620 0.4515 0.2869 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3439(10) 0.4056(7) 0.2389(10) 0.0336(16) Uani 1 1 d . U . . .
H7 H 0.3398 0.4210 0.1791 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2790(10) 0.3652(6) 0.2625(11) 0.0341(17) Uani 1 1 d . U . . .
H8 H 0.2300 0.3521 0.2188 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2847(10) 0.3434(7) 0.3503(10) 0.0341(16) Uani 1 1 d . U . . .
H9 H 0.2395 0.3155 0.3665 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3565(10) 0.3620(7) 0.4149(10) 0.0338(16) Uani 1 1 d . U . . .
H10 H 0.3597 0.3468 0.4748 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7860(10) 0.4865(6) 0.6784(9) 0.0249(12) Uani 1 1 d . U . . .
C12 C 0.8466(10) 0.5269(6) 0.6467(10) 0.0260(13) Uani 1 1 d . U . . .
H12 H 0.8398 0.5384 0.5848 0.031 Uiso 1 1 calc R U . . .
C13 C 0.9175(10) 0.5506(6) 0.7057(9) 0.0270(14) Uani 1 1 d . U . . .
H13 H 0.9602 0.5784 0.6847 0.032 Uiso 1 1 calc R U . . .
C14 C 0.9258(10) 0.5343(6) 0.7920(10) 0.0272(14) Uani 1 1 d . U . . .
H14 H 0.9748 0.5509 0.8322 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8643(10) 0.4931(6) 0.8260(10) 0.0266(14) Uani 1 1 d . U . . .
H15 H 0.8705 0.4831 0.8886 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7938(9) 0.4669(6) 0.7667(9) 0.0256(13) Uani 1 1 d . U . . .
C18 C 0.6452(9) 0.4525(6) 0.5702(9) 0.0233(16) Uani 1 1 d . U . . .
C19 C 0.9502(10) 0.1884(7) 0.3221(9) 0.0284(16) Uani 1 1 d . U . . .
H19 H 0.9322 0.1502 0.3037 0.034 Uiso 1 1 calc R U . . .
C20 C 1.0187(11) 0.2188(7) 0.2767(11) 0.0284(16) Uani 1 1 d . U . . .
H20 H 1.0472 0.2020 0.2271 0.034 Uiso 1 1 calc R U . . .
C21 C 1.0425(11) 0.2727(6) 0.3063(10) 0.0281(16) Uani 1 1 d . U . . .
H21 H 1.0890 0.2938 0.2771 0.034 Uiso 1 1 calc R U . . .
C22 C 1.0006(9) 0.2978(6) 0.3780(9) 0.0275(16) Uani 1 1 d . U . . .
H22 H 1.0189 0.3359 0.3966 0.033 Uiso 1 1 calc R U . . .
C23 C 0.9326(10) 0.2687(6) 0.4235(10) 0.0275(16) Uani 1 1 d . U . . .
C24 C 0.9095(11) 0.2140(7) 0.3931(10) 0.0279(16) Uani 1 1 d . U . . .
H24 H 0.8632 0.1928 0.4226 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6305(9) 0.3939(6) 0.9211(9) 0.0239(14) Uani 1 1 d . U . . .
H25 H 0.6020 0.4029 0.9753 0.029 Uiso 1 1 calc R U . . .
C26 C 0.6153(10) 0.3394(6) 0.8818(9) 0.0237(14) Uani 1 1 d . U . . .
H26 H 0.5758 0.3118 0.9080 0.028 Uiso 1 1 calc R U . . .
C27 C 0.6587(9) 0.3263(6) 0.8038(9) 0.0235(13) Uani 1 1 d . U . . .
H27 H 0.6493 0.2897 0.7753 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7171(10) 0.3685(6) 0.7676(10) 0.0233(13) Uani 1 1 d . U . . .
C29 C 0.7310(10) 0.4232(6) 0.8050(9) 0.0229(13) Uani 1 1 d . U . . .
C30 C 0.6856(9) 0.4348(6) 0.8836(9) 0.0230(14) Uani 1 1 d . U . . .
H30 H 0.6932 0.4717 0.9115 0.028 Uiso 1 1 calc R U . . .
O31 O 0.2304(19) 0.4398(8) 0.002(3) 0.047(5) Uani 0.5 1 d . U P A -1
C32 C 0.202(3) 0.3918(15) 0.007(2) 0.046(5) Uani 0.5 1 d . U P A -1
H32 H 0.1378 0.3848 0.0213 0.056 Uiso 0.5 1 calc R U P A -1
C33 C 0.267(3) 0.3435(12) -0.007(4) 0.044(5) Uani 0.5 1 d . U P A -1
H33A H 0.2332 0.3068 -0.0001 0.053 Uiso 0.5 1 calc R U P A -1
H33B H 0.2876 0.3460 -0.0684 0.053 Uiso 0.5 1 calc R U P A -1
H33C H 0.3223 0.3456 0.0376 0.053 Uiso 0.5 1 calc R U P A -1
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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
C18 Au1 C5 179.3(6) . .
C18 Au1 Au3 88.8(4) . 2_656
C5 Au1 Au3 91.0(4) . 2_656
C4 Au3 C23 175.1(6) . .
C4 Au3 Au1 87.7(4) . 2_656
C23 Au3 Au1 97.1(4) . 2_656
C4 Au3 Au3 71.0(4) . 2_656
C23 Au3 Au3 107.6(4) . 2_656
Au1 Au3 Au3 113.952(14) 2_656 2_656
C4 N2 C28 175.7(14) . .
C18 N17 C11 176.8(14) . .
N2 C4 Au3 178.5(13) . .
C6 C5 C10 117.4(14) . .
C6 C5 Au1 120.6(11) . .
C10 C5 Au1 121.9(11) . .
C5 C6 C7 122.1(15) . .
C8 C7 C6 119.4(15) . .
C7 C8 C9 120.0(14) . .
C8 C9 C10 120.5(15) . .
C9 C10 C5 120.7(15) . .
C12 C11 C16 123.2(13) . .
C12 C11 N17 118.7(13) . .
C16 C11 N17 118.0(12) . .
C11 C12 C13 119.2(14) . .
C14 C13 C12 119.6(14) . .
C13 C14 C15 122.1(14) . .
C16 C15 C14 119.3(14) . .
C11 C16 C15 116.4(13) . .
C11 C16 C29 125.8(12) . .
C15 C16 C29 117.7(12) . .
N17 C18 Au1 179.2(12) . .
C24 C19 C20 119.8(14) . .
C21 C20 C19 117.7(18) . .
C20 C21 C22 121.6(18) . .
C21 C22 C23 121.6(14) . .
C24 C23 C22 116.2(15) . .
C24 C23 Au3 122.1(13) . .
C22 C23 Au3 121.7(10) . .
C23 C24 C19 123.1(17) . .
C30 C25 C26 121.7(13) . .
C27 C26 C25 118.8(13) . .
C26 C27 C28 118.7(13) . .
C29 C28 C27 123.0(13) . .
C29 C28 N2 120.1(12) . .
C27 C28 N2 116.9(13) . .
C28 C29 C30 116.5(12) . .
C28 C29 C16 122.3(12) . .
C30 C29 C16 121.1(12) . .
C25 C30 C29 121.4(13) . .
O31 C32 C33 119(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C18 1.999(13) .
Au1 C5 2.052(14) .
Au1 Au3 3.1294(8) 2_656
Au3 C4 1.974(14) .
Au3 C23 2.046(14) .
Au3 Au1 3.1294(8) 2_656
Au3 Au3 3.3761(11) 2_656
N2 C4 1.146(17) .
N2 C28 1.412(18) .
N17 C18 1.150(16) .
N17 C11 1.406(17) .
C5 C6 1.39(2) .
C5 C10 1.41(2) .
C6 C7 1.41(2) .
C7 C8 1.37(2) .
C8 C9 1.39(2) .
C9 C10 1.39(2) .
C11 C12 1.374(19) .
C11 C16 1.376(19) .
C12 C13 1.377(19) .
C13 C14 1.325(19) .
C14 C15 1.41(2) .
C15 C16 1.401(19) .
C16 C29 1.486(19) .
C19 C24 1.37(2) .
C19 C20 1.41(2) .
C20 C21 1.351(18) .
C21 C22 1.39(2) .
C22 C23 1.39(2) .
C23 C24 1.371(19) .
C25 C30 1.369(19) .
C25 C26 1.397(19) .
C26 C27 1.384(19) .
C27 C28 1.410(19) .
C28 C29 1.388(19) .
C29 C30 1.400(19) .
O31 C32 1.19(4) .
C32 C33 1.47(5) .
