#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:49:59 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233698 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/92/4349202.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_4349202
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         'C28 H21 Au2 N3'
_chemical_formula_sum            'C28 H21 Au2 N3'
_chemical_formula_weight         793.43
_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                90.000(4)
_cell_angle_beta                 97.384(4)
_cell_angle_gamma                90.000(7)
_cell_formula_units_Z            8
_cell_length_a                   14.5267(12)
_cell_length_b                   22.4381(19)
_cell_length_c                   14.9342(16)
_cell_measurement_reflns_used    12734
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.05
_cell_volume                     4827.5(8)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_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  0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21404
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         3.051
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.205
_exptl_absorpt_correction_T_max  0.299
_exptl_absorpt_correction_T_min  0.116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2944.00
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.099
_refine_diff_density_max         2.36
_refine_diff_density_min         -2.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5502
_refine_ls_number_restraints     293
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0313P)²+98.3151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4205
_reflns_number_total             5502
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            3-CH3CN.cif
_cod_data_source_block           MIN-236
_cod_database_code               4349202
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 0.36522(3) 0.30294(2) 0.02862(2) 0.03025(12) Uani 1 1 d . . . . .
Au2 Au 0.03391(3) 0.42723(2) -0.02202(2) 0.03109(12) Uani 1 1 d . . . . .
N27 N 0.2664(6) 0.3508(3) 0.1874(5) 0.0298(12) Uani 1 1 d . U . . .
N29 N 0.2073(6) 0.4686(3) 0.1112(5) 0.0305(13) Uani 1 1 d . U . . .
C3 C 0.42863(18) 0.26546(13) -0.07594(18) 0.0323(13) Uani 1 1 d G U . . .
C4 C 0.49318(18) 0.29842(15) -0.11616(18) 0.0358(14) Uani 1 1 d G U . . .
H4 H 0.5085 0.3377 -0.0959 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5353(2) 0.27385(17) -0.1860(2) 0.0366(14) Uani 1 1 d G U . . .
H5 H 0.5794 0.2964 -0.2135 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5129(2) 0.21630(17) -0.2157(2) 0.0369(14) Uani 1 1 d G U . . .
H6 H 0.5417 0.1995 -0.2634 0.044 Uiso 1 1 calc R U . . .
C7 C 0.4484(2) 0.18333(15) -0.1755(2) 0.0353(14) Uani 1 1 d G U . . .
H7 H 0.4330 0.1440 -0.1957 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4062(2) 0.20792(13) -0.1056(2) 0.0341(13) Uani 1 1 d G U . . .
H8 H 0.3621 0.1854 -0.0781 0.041 Uiso 1 1 calc R U . . .
C9 C 0.22097(17) 0.36817(11) 0.26057(14) 0.0307(11) Uani 1 1 d G U . . .
C10 C 0.23633(18) 0.42463(12) 0.29783(14) 0.0303(12) Uani 1 1 d G U . . .
C11 C 0.1968(2) 0.44046(14) 0.37438(15) 0.0316(13) Uani 1 1 d G U . . .
H11 H 0.2072 0.4790 0.3999 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1418(2) 0.39981(15) 0.41365(15) 0.0339(13) Uani 1 1 d G U . . .
H12 H 0.1148 0.4106 0.4660 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1265(2) 0.34336(15) 0.37637(15) 0.0342(13) Uani 1 1 d G U . . .
H13 H 0.0889 0.3156 0.4032 0.041 Uiso 1 1 calc R U . . .
C14 C 0.16603(19) 0.32754(12) 0.29983(15) 0.0327(13) Uani 1 1 d G U . . .
H14 H 0.1555 0.2890 0.2744 0.039 Uiso 1 1 calc R U . . .
C15 C 0.30014(18) 0.47039(11) 0.25731(15) 0.0309(13) Uani 1 1 d G U . . .
C16 C 0.3750(2) 0.49333(13) 0.31428(17) 0.0349(14) Uani 1 1 d G U . . .
H16 H 0.3858 0.4808 0.3755 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4339(2) 0.53455(13) 0.2817(2) 0.0379(14) Uani 1 1 d G U . . .
H17 H 0.4850 0.5502 0.3206 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4179(2) 0.55285(12) 0.1921(2) 0.0378(14) Uani 1 1 d G U . . .
H18 H 0.4582 0.5810 0.1698 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3431(2) 0.52993(10) 0.13513(19) 0.0345(13) Uani 1 1 d G U . . .
H19 H 0.3322 0.5424 0.0739 0.041 Uiso 1 1 calc R U . . .
C20 C 0.28420(18) 0.48870(10) 0.16775(16) 0.0310(12) Uani 1 1 d G U . . .
C21 C -0.08021(17) 0.39842(14) -0.11060(19) 0.0346(14) Uani 1 1 d G U . . .
C22 C -0.09369(19) 0.42032(16) -0.19839(19) 0.0360(14) Uani 1 1 d G U . . .
H22 H -0.0529 0.4497 -0.2168 0.043 Uiso 1 1 calc R U . . .
C23 C -0.1668(2) 0.39922(18) -0.2593(2) 0.0394(15) Uani 1 1 d G U . . .
H23 H -0.1760 0.4142 -0.3193 0.047 Uiso 1 1 calc R U . . .
C24 C -0.22650(19) 0.35623(19) -0.2324(2) 0.0420(15) Uani 1 1 d G U . . .
H24 H -0.2765 0.3418 -0.2741 0.050 Uiso 1 1 calc R U . . .
C25 C -0.21303(17) 0.33435(18) -0.1446(2) 0.0430(15) Uani 1 1 d G U . . .
H25 H -0.2538 0.3050 -0.1263 0.052 Uiso 1 1 calc R U . . .
C26 C -0.13989(16) 0.35543(15) -0.0837(2) 0.0394(15) Uani 1 1 d G U . . .
H26 H -0.1307 0.3405 -0.0238 0.047 Uiso 1 1 calc R U . . .
C28 C 0.30228(15) 0.33375(10) 0.12951(14) 0.0289(15) Uani 1 1 d G U . . .
C30 C 0.14306(16) 0.45378(9) 0.06165(15) 0.0304(16) Uani 1 1 d G U . . .
N33 N 0.9242(3) 0.0624(3) 0.0213(4) 0.100(7) Uani 0.59(2) 1 d G U P A 1
C31 C 0.8708(2) 0.1694(2) -0.0203(3) 0.101(8) Uani 0.59(2) 1 d DG U P A 1
H31A H 0.9167 0.1890 -0.0530 0.151 Uiso 0.59(2) 1 calc R U P A 1
H31B H 0.8653 0.1913 0.0356 0.151 Uiso 0.59(2) 1 calc R U P A 1
H31C H 0.8105 0.1688 -0.0581 0.151 Uiso 0.59(2) 1 calc R U P A 1
C32 C 0.9013(3) 0.1067(2) 0.0022(4) 0.100(7) Uani 0.59(2) 1 d DG U P A 1
N34 N 0.8245(19) 0.0742(10) -0.0079(18) 0.061(7) Uani 0.41(2) 1 d G U P A 2
C35 C 0.8438(18) 0.1250(11) -0.023(2) 0.066(7) Uani 0.41(2) 1 d G U P A 2
C36 C 0.886(2) 0.1860(11) -0.027(3) 0.072(7) Uani 0.41(2) 1 d G U P A 2
H36A H 0.9302 0.1860 -0.0715 0.107 Uiso 0.41(2) 1 calc R U P A 2
H36B H 0.9191 0.1962 0.0326 0.107 Uiso 0.41(2) 1 calc R U P A 2
H36C H 0.8373 0.2153 -0.0442 0.107 Uiso 0.41(2) 1 calc R U P A 2
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)
;
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
C28 Au1 C3 176.60(14) . .
C28 Au1 Au2 88.68(7) . 2
C3 Au1 Au2 94.66(9) . 2
C28 Au1 Au1 69.55(6) . 2
C3 Au1 Au1 109.37(8) . 2
Au2 Au1 Au1 116.419(12) 2 2
C30 Au2 C21 179.34(13) . .
C30 Au2 Au1 87.03(6) . 2
C21 Au2 Au1 92.33(8) . 2
C28 N27 C9 176.5(7) . .
C30 N29 C20 177.3(7) . .
C4 C3 C8 120.0 . .
C4 C3 Au1 119.71(7) . .
C8 C3 Au1 120.29(7) . .
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
C7 C6 C5 120.0 . .
C6 C7 C8 120.0 . .
C3 C8 C7 120.0 . .
C14 C9 C10 120.0 . .
C14 C9 N27 119.9(3) . .
C10 C9 N27 119.9(3) . .
C9 C10 C11 120.0 . .
C9 C10 C15 121.2 . .
C11 C10 C15 118.7 . .
C10 C11 C12 120.0 . .
C13 C12 C11 120.0 . .
C14 C13 C12 120.0 . .
C13 C14 C9 120.0 . .
C20 C15 C16 120.0 . .
C20 C15 C10 122.4 . .
C16 C15 C10 117.6 . .
C17 C16 C15 120.0 . .
C16 C17 C18 120.0 . .
C17 C18 C19 120.0 . .
C20 C19 C18 120.0 . .
N29 C20 C15 120.8(3) . .
N29 C20 C19 119.1(3) . .
C15 C20 C19 120.0 . .
C26 C21 C22 120.0 . .
C26 C21 Au2 120.42(7) . .
C22 C21 Au2 119.51(7) . .
C23 C22 C21 120.0 . .
C22 C23 C24 120.0 . .
C23 C24 C25 120.0 . .
C26 C25 C24 120.0 . .
C25 C26 C21 120.0 . .
N27 C28 Au1 179.3(4) . .
N29 C30 Au2 179.1(4) . .
N33 C32 C31 177.5 . .
N34 C35 C36 167.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C28 1.984(2) .
Au1 C3 2.089(2) .
Au1 Au2 3.1579(6) 2
Au1 Au1 3.3468(9) 2
Au2 C30 1.980(2) .
Au2 C21 2.086(2) .
Au2 Au1 3.1578(6) 2
N27 C28 1.132(8) .
N27 C9 1.403(8) .
N29 C30 1.163(8) .
N29 C20 1.386(9) .
C3 C4 1.3899 .
C3 C8 1.3899 .
C4 C5 1.3899 .
C5 C6 1.3901 .
C6 C7 1.3899 .
C7 C8 1.3900 .
C9 C14 1.3900 .
C9 C10 1.3901 .
C10 C11 1.3902 .
C10 C15 1.5569 .
C11 C12 1.3904 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C15 C20 1.3899 .
C15 C16 1.3901 .
C16 C17 1.3898 .
C17 C18 1.3901 .
C18 C19 1.3901 .
C19 C20 1.3900 .
C21 C26 1.3901 .
C21 C22 1.3902 .
C22 C23 1.3899 .
C23 C24 1.3899 .
C24 C25 1.3901 .
C25 C26 1.3897 .
N33 C32 1.0754 .
C31 C32 1.4999 .
N34 C35 1.2017 .
C35 C36 1.5062 .
