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_7704143
_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         'C42 H58 Au B N8'
_chemical_formula_sum            'C42 H59 Au B N8'
_chemical_formula_weight         883.74
_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   geom
_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                97.609(3)
_cell_angle_beta                 102.029(3)
_cell_angle_gamma                93.076(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6045(4)
_cell_length_b                   11.9711(4)
_cell_length_c                   20.2522(8)
_cell_measurement_reflns_used    10448
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1430
_cell_measurement_theta_min      3.5950
_cell_volume                     2483.60(16)
_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 0.998
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details
;
  1 omega  -25.00   31.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  150.0000 56

  2 omega  -13.00   86.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   37.0000   60.0000 99

  3 omega  -25.00   52.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  150.0000 77

  4 omega  -61.00   40.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -57.0000 -120.0000 101

  5 omega  -61.00   40.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -57.0000  -90.0000 101

  6 omega  -59.00   -9.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  114.0000  158.0000 50

  7 omega  -13.00   86.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   37.0000 -150.0000 99

  8 omega  -21.00   88.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   77.0000  -90.0000 109

  9 omega  -25.00   52.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   60.0000 77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0667891000
_diffrn_orient_matrix_UB_12      -0.0146639000
_diffrn_orient_matrix_UB_13      -0.0141067000
_diffrn_orient_matrix_UB_21      -0.0137521000
_diffrn_orient_matrix_UB_22      0.0143169000
_diffrn_orient_matrix_UB_23      0.0327372000
_diffrn_orient_matrix_UB_31      -0.0077580000
_diffrn_orient_matrix_UB_32      0.0563793000
_diffrn_orient_matrix_UB_33      -0.0063182000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56017
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.725
_diffrn_reflns_theta_min         2.985
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69601
_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    1.182
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
TITL dme-20_a.res in P-1
CELL   10.6045   11.9711   20.2522     97.61    102.03     93.08
SPGR P-1
C101 0.711 0.322 0.105 !       2.79 eA-3
C102 0.630 0.350 0.127 !       2.65 eA-3
C103 0.696 0.513 0.093 !       2.60 eA-3
C104 0.775 0.402 0.081 !       2.43 eA-3
C105 0.897 0.493 0.501 !       2.26 eA-3
C106 0.749 0.477 0.111 !       2.07 eA-3
C107 0.605 0.451 0.126 !       2.06 eA-3
C108 0.975 0.396 0.473 !       2.05 eA-3
C109 0.635 0.402 0.155 !       2.04 eA-3
C110 0.646 0.455 0.156 !       2.04 eA-3
C111 0.620 0.492 0.094 !       1.99 eA-3
C112 0.993 0.439 0.451 !       1.95 eA-3
C113 0.906 0.477 0.455 !       1.79 eA-3
Q114 0.339 0.297 0.235 !       1.69 eA-3
C115 0.996 0.468 0.475 !       1.61 eA-3
Q116 0.381 0.143 0.174 !       1.52 eA-3
Q117 0.401 0.109 0.233 !       1.47 eA-3
C118 0.686 0.445 0.045 !       1.47 eA-3
Q119 0.407 0.238 0.191 !       1.39 eA-3
Q120 0.441 0.245 0.250 !       1.32 eA-3
Q121 0.348 0.232 0.230 !       1.31 eA-3
Q122 0.255 0.268 0.202 !       1.30 eA-3
C123 0.738 0.368 0.034 !       1.29 eA-3
Q124 0.282 0.237 0.267 !       1.29 eA-3
Q125 0.379 0.252 0.280 !       1.29 eA-3
Q126 0.224 0.138 0.220 !       1.27 eA-3
Q127 0.345 0.298 0.198 !       1.21 eA-3
Q128 0.315 0.174 0.283 !       1.21 eA-3
C129 0.920 0.563 0.453 !       1.20 eA-3
C130 0.547 0.447 0.063 !       1.16 eA-3
C131 0.705 0.371 0.154 !       1.15 eA-3
Q132 0.345 0.092 0.214 !       1.14 eA-3
Q133 0.373 0.191 0.217 !       1.11 eA-3
Q134 0.320 0.144 0.207 !       1.09 eA-3
C135 0.091 0.372 0.489 !       1.08 eA-3
C136 0.602 0.431 0.029 !       1.07 eA-3
C137 0.846 0.591 0.467 !       1.07 eA-3
Q138 0.287 0.090 0.236 !       1.06 eA-3
C139 0.069 0.473 0.426 !       1.05 eA-3
Q140 0.682 0.956 0.109 !       1.05 eA-3
C141 0.821 0.517 0.452 !       1.05 eA-3
Q142 0.254 0.185 0.169 !       1.04 eA-3
Q143 0.964 0.440 0.393 !       1.04 eA-3
Q144 0.444 0.343 0.252 !       1.03 eA-3
Q145 0.346 0.343 0.190 !       1.03 eA-3
Q146 0.343 0.246 0.328 !       1.02 eA-3
Q147 0.962 0.258 0.000 !       0.97 eA-3
C148 0.687 0.592 0.091 !       0.97 eA-3
Q149 0.057 0.546 0.330 !       0.96 eA-3
Q150 0.254 0.158 0.247 !       0.96 eA-3
Q151 0.465 0.172 0.235 !       0.96 eA-3
Q152 0.376 0.044 0.170 !       0.95 eA-3
Q153 0.188 0.108 0.155 !       0.94 eA-3
Q154 0.320 0.223 0.199 !       0.94 eA-3
C155 0.867 0.606 0.108 !       0.93 eA-3
Q156 0.092 0.345 0.388 !       0.92 eA-3
Q157 0.666 0.545 0.189 !       0.92 eA-3
Q158 0.108 0.641 0.484 !       0.92 eA-3
Q159 0.221 0.091 0.263 !       0.91 eA-3
C160 0.601 0.562 0.093 !       0.90 eA-3
C161 0.713 0.498 0.206 !       0.88 eA-3
Q162 0.220 0.047 0.189 !       0.88 eA-3
Q163 0.779 0.376 0.438 !       0.88 eA-3
Q164 0.035 0.781 0.249 !       0.87 eA-3
C165 0.837 0.315 0.079 !       0.87 eA-3
Q166 0.991 0.421 0.324 !       0.86 eA-3
Q167 0.377 0.172 0.124 !       0.86 eA-3
Q168 0.339 0.222 0.157 !       0.86 eA-3
Q169 0.131 0.142 0.186 !       0.86 eA-3
Q170 0.349 0.358 0.237 !       0.86 eA-3
Q171 0.964 0.545 0.031 !       0.85 eA-3
Q172 0.491 0.236 0.173 !       0.84 eA-3
Q173 0.694 0.231 0.436 !       0.83 eA-3
Q174 0.657 0.228 0.066 !       0.82 eA-3
Q175 0.465 0.358 0.347 !       0.82 eA-3
Q176 0.500 0.279 0.219 !       0.82 eA-3
Q177 0.499 0.954 0.033 !       0.82 eA-3
C178 0.906 0.389 0.093 !       0.81 eA-3
Q179 0.887 0.250 0.064 !       0.80 eA-3
Q180 0.460 0.378 0.172 !       0.79 eA-3
C181 0.997 0.246 0.486 !       0.79 eA-3
Q182 0.178 0.076 0.219 !       0.79 eA-3
Q183 0.718 0.558 0.045 !       0.78 eA-3
Q184 0.157 0.622 0.030 !       0.78 eA-3
Q185 0.964 0.641 0.108 !       0.78 eA-3
Q186 0.276 0.909 0.141 !       0.78 eA-3
Q187 0.996 0.520 0.404 !       0.78 eA-3
Q188 1.006 0.046 0.013 !       0.77 eA-3
Q189 0.304 0.199 0.079 !       0.77 eA-3
Q190 0.652 0.662 0.406 !       0.77 eA-3
Q191 0.241 0.842 0.158 !       0.76 eA-3
Q192 0.873 0.174 0.033 !       0.76 eA-3
Q193 0.289 0.657 0.266 !       0.76 eA-3
Q194 0.593 0.266 0.297 !       0.76 eA-3
C195 0.658 0.350 0.017 !       0.76 eA-3
Q196 0.316 0.452-0.002 !       0.76 eA-3
Q197 0.399 0.268 0.019 !       0.76 eA-3
Q198 0.436 0.312 0.186 !       0.75 eA-3
Q199 0.155 0.410 0.437 !       0.75 eA-3
;
_refine_diff_density_max         0.945
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         12705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8115
_reflns_number_total             12705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00908c2.cif
_cod_data_source_block           dme-20
_cod_depositor_comments
'Adding full bibliography for 7704142--7704144.cif.'
_cod_database_code               7704143
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C12 H26 N5 Au'
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C10(H10), B1(H1), C22(H22), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C29(H29), C39(H39), C20(H20), C19(H19), C6(H6), C18(H18),
 C8(H8), C7(H7), C34(H34)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C37(H37A,H37B,H37C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C15(H15A,H15B,H15C), C27(H27A,H27B,H27C), C11(H11A,
 H11B,H11C), C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C),
 C26(H26A,H26B,H26C), C36(H36A,H36B,H36C), C12(H12A,H12B,H12C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'