NHC-Au(i) complexes bearing trispyrazolyl borate (Tp) ligands: efficient platforms for bimetallic species.
Ángel-Jijón, Carlos; Rendón-Nava, David; Vazques-Pérez, Jose M; Álvarez-Hernández, Alejandro; Mendoza-Espinosa, Daniel; Salazar-Pereda, Verónica; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6199–6204; doi:10.1039/d0dt00908c

data_7704142
_publ_section_title
;
 NHC-Au(i) complexes bearing trispyrazolyl borate (Tp) ligands: efficient
 platforms for bimetallic species.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6199
_journal_page_last               6204
_journal_paper_doi               10.1039/d0dt00908c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C36 H47 Au B N8, C5 H8 N2'
_chemical_formula_sum            'C41 H55 Au B N10'
_chemical_formula_weight         897.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-02-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-10-29 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                71.578(3)
_cell_angle_beta                 80.431(2)
_cell_angle_gamma                80.447(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3365(3)
_cell_length_b                   11.3427(3)
_cell_length_c                   17.7686(6)
_cell_measurement_reflns_used    14906
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.4090
_cell_measurement_theta_min      3.9280
_cell_volume                     2121.79(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
  1 omega  -30.00   -4.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574   38.0000   90.0000 26

  2 omega  -67.00   25.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574   57.0000  -60.0000 92

  3 omega -113.00  -20.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -57.0000  150.0000 93

  4 omega   20.00  104.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       42.3574   38.0000   90.0000 84

  5 omega   60.00  124.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       42.3574 -178.0000 -150.0000 64

  6 omega    4.00   73.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       42.3574  -99.0000    0.0000 69

  7 omega   31.00   83.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000  150.0000 52

  8 omega   43.00  112.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000  -90.0000 69

  9 omega   32.00   86.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000   90.0000 54

 10 omega   44.00   83.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000 -120.0000 39

 11 omega  129.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000   90.0000 49

 12 omega   38.00   89.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   30.0000 51

 13 omega   33.00   89.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000  -30.0000 56

 14 omega   31.00   82.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000   60.0000 51

 15 omega   48.00   91.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  120.0000 43

 16 omega   58.00   98.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000  -60.0000 40

 17 omega   80.00  121.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000   60.0000 41

 18 omega   46.00   72.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000   60.0000 26

 19 omega   50.00   91.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000 -180.0000 41

 20 omega   69.00  118.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000  150.0000 49

 21 omega   69.00   96.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000 -120.0000 27

 22 omega   95.00  121.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000   90.0000 26

 23 omega   51.00   83.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   90.0000 32

 24 omega   82.00  108.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000   90.0000 26

 25 omega   49.00   89.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  -90.0000 40

 26 omega   70.00  121.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000 -150.0000 51

 27 omega   42.00  121.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000  -60.0000 79

 28 omega   78.00  120.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000   30.0000 42

 29 omega   67.00   94.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -100.0000  -82.0000 27

 30 omega   40.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000    0.0000   60.0000 138

 31 omega -115.00  -14.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -57.0000    0.0000 101

 32 omega  -50.00   32.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574   38.0000   60.0000 82

 33 omega -115.00  -14.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -57.0000  -90.0000 101

 34 omega -119.00  -10.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -77.0000  120.0000 109

 35 omega -119.00  -10.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -77.0000 -120.0000 109

 36 omega  -50.00   32.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574   38.0000 -180.0000 82

 37 omega   86.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000 -150.0000 92

 38 omega   86.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000    0.0000 92

 39 omega   85.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  120.0000 93

 40 omega   81.00  106.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000   30.0000 25

 41 omega   88.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  -90.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0321596000
_diffrn_orient_matrix_UB_12      0.0419349000
_diffrn_orient_matrix_UB_13      0.0761136000
_diffrn_orient_matrix_UB_21      0.0580175000
_diffrn_orient_matrix_UB_22      0.1209669000
_diffrn_orient_matrix_UB_23      -0.0435531000
_diffrn_orient_matrix_UB_31      -0.1219636000
_diffrn_orient_matrix_UB_32      0.0663914000
_diffrn_orient_matrix_UB_33      -0.0280421000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32588
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.613
_diffrn_reflns_theta_min         3.984
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.4600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8123
_reflns_number_total             8941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00908c2.cif
_cod_data_source_block           dme-29
_cod_depositor_comments
'Adding full bibliography for 7704142--7704144.cif.'
_cod_database_code               7704142
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C12 H26 N5 Au'
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 N9(H9), C25(H25), C5(H5), C4(H4), C8(H8), C17(H17), C19(H19), C10(H10),
 C35(H35), C30(H30), C41(H41)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C13(H13A,H13B,H13C), C23(H23A,H23B,
 H23C), C21(H21A,H21B,H21C), C32(H32A,H32B,H32C), C14(H14A,H14B,H14C), C38(H38A,
 H38B,H38C), C33(H33A,H33B,H33C), C12(H12A,H12B,H12C), C22(H22A,H22B,H22C),
 C37(H37A,H37B,H37C), C1(H1B,H1C,H1D), C0AA(H0AA,H0AB,H0AC)
;
_olex2_submission_special_instructions 'No special instructions were received'