#------------------------------------------------------------------------------
#$Date: 2021-11-12 02:00:44 +0200 (Fri, 12 Nov 2021) $
#$Revision: 270605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708792.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_7708792
loop_
_publ_author_name
'Narayana, Mannem Adi'
'Vaddamanu, Moulali'
'Sathyanarayana, Arruri'
'Siddhant, Kumar'
'Sugiyama, Shohei'
'Ozaki, Kazuhisa'
'Rengan, Aravind Kumar'
'Velappan, Kavitha'
'Hisano, Kyohei'
'Tsutsumi, Osamu'
'Prabusankar, Ganesan'
_publ_section_title
;
 A gold(i) 1,2,3-triazolylidene complex featuring the interaction between
 gold and methine hydrogen
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02827H
_journal_year                    2021
_chemical_formula_moiety         'C30 H27 Au Cl N3'
_chemical_formula_sum            'C30 H27 Au Cl N3'
_chemical_formula_weight         661.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     direct
_audit_creation_date             2021-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-23 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                103.912(4)
_cell_angle_beta                 107.590(6)
_cell_angle_gamma                93.543(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0475(7)
_cell_length_b                   10.7852(5)
_cell_length_c                   13.3559(8)
_cell_measurement_reflns_used    4707
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.3930
_cell_measurement_theta_min      2.6930
_cell_volume                     1324.95(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.8469
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00   9.00   1.00    5.07    --   19.72 -57.00  30.00   58
  2  ω     21.00  89.00   1.00    5.07    --   19.72  57.00-180.00   68
  3  ω    -10.00  65.00   1.00    5.07    --   19.72  77.00 -90.00   75
  4  ω    -10.00  88.00   1.00    5.07    --   19.72  77.00  90.00   98
  5  ω    -32.00  52.00   1.00    5.07    --   19.72 -90.00 -34.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0090773000
_diffrn_orient_matrix_UB_12      -0.0112764000
_diffrn_orient_matrix_UB_13      0.0478688000
_diffrn_orient_matrix_UB_21      -0.0020279000
_diffrn_orient_matrix_UB_22      0.0667290000
_diffrn_orient_matrix_UB_23      0.0202695000
_diffrn_orient_matrix_UB_31      -0.0742713000
_diffrn_orient_matrix_UB_32      -0.0104721000
_diffrn_orient_matrix_UB_33      -0.0255014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10483
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           n/a
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    5.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic brownish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6592
_exptl_crystal_description       block
_exptl_crystal_F_000             644.9432
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.0074
_refine_diff_density_min         -1.3737
_refine_diff_density_rms         0.1686
_refine_ls_d_res_high            0.7292
_refine_ls_d_res_low             9.4760
_refine_ls_goodness_of_fit_ref   1.0086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0086
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0230P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4980
_reflns_number_total             6064
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt02827h2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1324.94(15)
_cod_database_code               7708792
_chemical_oxdiff_formula         C45H60N3AuCl
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C4(H4), C26(H26), C8(H8), C5(H5), C6(H6), C7(H7),
 C30(H30), C29(H29), C27(H27), C28(H28), C24(H24), C20(H20), C23(H23), C22(H22),
  C21(H21)
2.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C16(H16a,H16b,H16c), C9(H9a,H9b,H9c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.219
_oxdiff_exptl_absorpt_empirical_full_min 0.825
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
N2 N 0.3619(4) 0.1441(4) 0.3905(3) 0.0485(10) Uani 1.000000 .
N1 N 0.3403(4) 0.2480(4) 0.3528(3) 0.0412(9) Uani 1.000000 .
N3 N 0.3553(4) 0.1827(4) 0.4906(3) 0.0483(10) Uani 1.000000 .
C15 C 0.2098(5) 0.2277(4) 0.1595(4) 0.0393(10) Uani 1.000000 .
C13 C 0.3366(5) 0.1929(5) 0.0287(4) 0.0514(13) Uani 1.000000 .
C12 C 0.4615(5) 0.2028(5) 0.1128(4) 0.0555(14) Uani 1.000000 .
H12 H 0.5449(5) 0.1950(5) 0.0966(4) 0.0666(17) Uiso 1.000000 R
C14 C 0.2140(5) 0.2065(5) 0.0541(4) 0.0485(12) Uani 1.000000 .
H14 H 0.1304(5) 0.2011(5) -0.0021(4) 0.0582(15) Uiso 1.000000 R
C4 C 0.4347(6) 0.4038(5) 0.7164(4) 0.0628(15) Uani 1.000000 .
H4 H 0.5220(6) 0.3834(5) 0.7129(4) 0.0753(19) Uiso 1.000000 R
C26 C 0.0621(5) 0.0216(5) 0.2185(4) 0.0500(12) Uani 1.000000 .
H26 H 0.1015(5) -0.0062(5) 0.1638(4) 0.0600(15) Uiso 1.000000 R
C25 C 0.0379(4) 0.1488(5) 0.2455(4) 0.0416(11) Uani 1.000000 .
C18 C 0.0726(4) 0.2444(4) 0.1863(3) 0.0382(10) Uani 1.000000 .
H18 H 0.0883(4) 0.3305(4) 0.2370(3) 0.0458(12) Uiso 1.000000 R
C10 C 0.3378(5) 0.2341(4) 0.2413(4) 0.0424(11) Uani 1.000000 .
C3 C 0.3173(6) 0.3712(5) 0.6224(4) 0.0501(12) Uani 1.000000 .
C11 C 0.4656(5) 0.2241(5) 0.2210(4) 0.0501(13) Uani 1.000000 .
C2 C 0.3314(5) 0.3071(5) 0.5166(4) 0.0456(12) Uani 1.000000 .
C8 C 0.1889(7) 0.3989(6) 0.6303(5) 0.0770(19) Uani 1.000000 .
H8 H 0.1095(7) 0.3758(6) 0.5681(5) 0.092(2) Uiso 1.000000 R
C5 C 0.4208(8) 0.4670(7) 0.8160(5) 0.080(2) Uani 1.000000 .
H5 H 0.5002(8) 0.4921(7) 0.8782(5) 0.096(2) Uiso 1.000000 R
C6 C 0.2943(9) 0.4924(7) 0.8234(6) 0.093(2) Uani 1.000000 .
H6 H 0.2853(9) 0.5309(7) 0.8908(6) 0.111(3) Uiso 1.000000 R
C7 C 0.1763(9) 0.4604(8) 0.7289(6) 0.103(3) Uani 1.000000 .
H7 H 0.0891(9) 0.4807(8) 0.7329(6) 0.124(3) Uiso 1.000000 R
C19 C -0.0527(5) 0.2432(5) 0.0858(4) 0.0396(10) Uani 1.000000 .
C30 C -0.0230(5) 0.1877(6) 0.3255(4) 0.0534(14) Uani 1.000000 .
H30 H -0.0405(5) 0.2724(6) 0.3440(4) 0.0640(16) Uiso 1.000000 R
C29 C -0.0585(6) 0.1007(7) 0.3786(4) 0.0705(18) Uani 1.000000 .
H29 H -0.0995(6) 0.1276(7) 0.4325(4) 0.085(2) Uiso 1.000000 R
C27 C 0.0280(6) -0.0642(6) 0.2724(5) 0.0617(15) Uani 1.000000 .
H27 H 0.0465(6) -0.1487(6) 0.2550(5) 0.0740(18) Uiso 1.000000 R
C17 C 0.3374(6) 0.1670(7) -0.0877(4) 0.078(2) Uani 1.000000 .
H17a H 0.4329(8) 0.168(4) -0.0881(5) 0.117(3) Uiso 1.000000 GR
H17b H 0.284(4) 0.0840(19) -0.1297(10) 0.117(3) Uiso 1.000000 GR
H17c H 0.296(4) 0.233(2) -0.1191(13) 0.117(3) Uiso 1.000000 GR
C16 C 0.6034(5) 0.2376(6) 0.3111(4) 0.0710(18) Uani 1.000000 .
H16a H 0.612(2) 0.1577(13) 0.330(2) 0.107(3) Uiso 1.000000 GR
H16b H 0.6802(6) 0.259(4) 0.2865(12) 0.107(3) Uiso 1.000000 GR
H16c H 0.6055(19) 0.305(3) 0.3737(12) 0.107(3) Uiso 1.000000 GR
C28 C -0.0332(6) -0.0241(7) 0.3515(5) 0.0726(18) Uani 1.000000 .
H28 H -0.0575(6) -0.0821(7) 0.3868(5) 0.087(2) Uiso 1.000000 R
C9 C 0.3728(7) 0.0916(5) 0.5567(4) 0.0646(16) Uani 1.000000 .
H9a H 0.347(4) 0.0051(5) 0.5098(4) 0.097(2) Uiso 1.000000 GR
H9b H 0.4697(9) 0.103(2) 0.602(2) 0.097(2) Uiso 1.000000 GR
H9c H 0.314(3) 0.106(2) 0.602(2) 0.097(2) Uiso 1.000000 GR
Au1 Au 0.28926(2) 0.525283(17) 0.403895(14) 0.04643(8) Uani 1.000000 .
C1 C 0.3188(5) 0.3528(4) 0.4259(3) 0.0405(11) Uani 1.000000 .
Cl1 Cl 0.25499(18) 0.72624(14) 0.38339(12) 0.0734(4) Uani 1.000000 .
C24 C -0.1597(5) 0.1410(5) 0.0342(4) 0.0485(12) Uani 1.000000 .
H24 H -0.1584(5) 0.0695(5) 0.0618(4) 0.0582(14) Uiso 1.000000 R
C20 C -0.0610(6) 0.3483(6) 0.0420(5) 0.0751(19) Uani 1.000000 .
H20 H 0.0081(6) 0.4204(6) 0.0756(5) 0.090(2) Uiso 1.000000 R
C23 C -0.2697(6) 0.1418(6) -0.0580(4) 0.0583(14) Uani 1.000000 .
H23 H -0.3419(6) 0.0721(6) -0.0898(4) 0.0699(17) Uiso 1.000000 R
C22 C -0.2738(6) 0.2404(7) -0.1017(5) 0.0690(17) Uani 1.000000 .
H22 H -0.3453(6) 0.2375(7) -0.1659(5) 0.083(2) Uiso 1.000000 R
C21 C -0.1711(7) 0.3472(7) -0.0510(6) 0.092(2) Uani 1.000000 .
H21 H -0.1757(7) 0.4183(7) -0.0792(6) 0.110(3) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Au -1.84508 8.87037 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.0657997131
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
_geom_angle_publ_flag
N3 N2 N1 103.5(4) . . ?
C10 N1 N2 116.5(4) . . ?
C1 N1 N2 114.2(4) . . ?
C1 N1 C10 129.2(4) . . ?
C2 N3 N2 112.5(4) . . ?
C9 N3 N2 118.6(4) . . ?
C9 N3 C2 128.9(4) . . ?
C18 C15 C14 122.2(4) . . ?
C10 C15 C14 116.5(4) . . ?
C10 C15 C18 121.3(4) . . ?
C14 C13 C12 118.5(5) . . ?
C17 C13 C12 119.7(5) . . ?
C17 C13 C14 121.8(5) . . ?
C11 C12 C13 121.8(5) . . ?
C13 C14 C15 123.0(5) . . ?
C5 C4 C3 119.7(6) . . ?
C27 C26 C25 120.5(5) . . ?
C18 C25 C26 121.5(4) . . ?
C30 C25 C26 118.9(5) . . ?
C30 C25 C18 119.6(5) . . ?
C25 C18 C15 113.0(4) . . ?
C19 C18 C15 112.4(4) . . ?
C19 C18 C25 111.6(3) . . ?
C15 C10 N1 119.7(4) . . ?
C11 C10 N1 117.2(4) . . ?
C11 C10 C15 123.1(4) . . ?
C2 C3 C4 120.1(5) . . ?
C8 C3 C4 119.1(5) . . ?
C8 C3 C2 120.8(5) . . ?
C10 C11 C12 117.1(5) . . ?
C16 C11 C12 120.6(4) . . ?
C16 C11 C10 122.2(5) . . ?
C3 C2 N3 122.8(4) . . ?
C1 C2 N3 107.4(4) . . ?
C1 C2 C3 129.8(5) . . ?
C7 C8 C3 120.7(6) . . ?
C6 C5 C4 121.0(6) . . ?
C7 C6 C5 119.4(6) . . ?
C6 C7 C8 120.1(7) . . ?
C24 C19 C18 123.0(4) . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 C24 116.8(5) . . ?
C29 C30 C25 120.4(6) . . ?
C28 C29 C30 120.1(6) . . ?
C28 C27 C26 119.9(6) . . ?
C27 C28 C29 120.2(6) . . ?
Cl1 Au1 C1 178.41(13) . . ?
C2 C1 N1 102.4(4) . . ?
Au1 C1 N1 126.9(3) . . ?
Au1 C1 C2 130.7(4) . . ?
C23 C24 C19 121.6(5) . . ?
C21 C20 C19 120.9(6) . . ?
C22 C23 C24 121.2(5) . . ?
C21 C22 C23 119.5(6) . . ?
C22 C21 C20 119.9(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 N1 1.337(5) . ?
N2 N3 1.325(5) . ?
N1 C10 1.453(6) . ?
N1 C1 1.380(6) . ?
N3 C2 1.357(6) . ?
N3 C9 1.456(6) . ?
C15 C14 1.385(6) . ?
C15 C18 1.536(6) . ?
C15 C10 1.398(6) . ?
C13 C12 1.387(7) . ?
C13 C14 1.380(7) . ?
C13 C17 1.514(7) . ?
C12 C11 1.395(7) . ?
C4 C3 1.390(7) . ?
C4 C5 1.393(8) . ?
C26 C25 1.388(7) . ?
C26 C27 1.387(7) . ?
C25 C18 1.524(6) . ?
C25 C30 1.379(6) . ?
C18 C19 1.535(6) . ?
C10 C11 1.396(6) . ?
C3 C2 1.469(6) . ?
C3 C8 1.370(8) . ?
C11 C16 1.507(7) . ?
C2 C1 1.390(7) . ?
C8 C7 1.371(8) . ?
C5 C6 1.344(9) . ?
C6 C7 1.397(10) . ?
C19 C24 1.374(6) . ?
C19 C20 1.391(7) . ?
C30 C29 1.393(8) . ?
C29 C28 1.369(9) . ?
C27 C28 1.374(8) . ?
Au1 C1 1.978(5) . ?
Au1 Cl1 2.2829(14) . ?
C24 C23 1.386(7) . ?
C20 C21 1.389(8) . ?
C23 C22 1.327(8) . ?
C22 C21 1.380(8) . ?
