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_7704144
_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 H46 Au B N8'
_chemical_formula_sum            'C36 H46 Au B N8'
_chemical_formula_weight         798.58
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-29 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                92.925(3)
_cell_angle_beta                 97.466(3)
_cell_angle_gamma                115.809(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7562(4)
_cell_length_b                   12.2016(4)
_cell_length_c                   16.3263(5)
_cell_measurement_reflns_used    19222
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7220
_cell_measurement_theta_min      3.5470
_cell_volume                     1898.68(13)
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 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 0.934
_diffrn_measurement_details
;
  1 omega  -43.00   66.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   77.0000  -60.0000 109

  2 omega  -21.00   88.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454   77.0000 -120.0000 109

  3 omega  -21.00   88.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454   77.0000 -180.0000 109

  4 omega  -21.00   88.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454   77.0000   60.0000 109

  5 omega  -84.00   14.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -37.0000  -90.0000 98

  6 omega  -25.00   52.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   90.0000 77

  7 omega  -25.00   52.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -120.0000 77

  8 omega  -25.00   52.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   30.0000 77

  9 omega  -65.00   44.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -77.0000  -90.0000 109

 10 omega  -25.00   52.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  150.0000 77

 11 omega  -25.00   31.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  -90.0000 56

 12 omega  -25.00   52.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -180.0000 77

 13 omega  -25.00   32.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  -90.0000 57

 14 omega  -50.00   45.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -80.0000  -55.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0489845000
_diffrn_orient_matrix_UB_12      0.0177682000
_diffrn_orient_matrix_UB_13      0.0375289000
_diffrn_orient_matrix_UB_21      -0.0178395000
_diffrn_orient_matrix_UB_22      -0.0624885000
_diffrn_orient_matrix_UB_23      0.0039363000
_diffrn_orient_matrix_UB_31      0.0529726000
_diffrn_orient_matrix_UB_32      0.0032627000
_diffrn_orient_matrix_UB_33      -0.0228976000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68532
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.750
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33836
_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_density_diffrn    1.397
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         10089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0125P)^2^+1.3136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7859
_reflns_number_total             10089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00908c2.cif
_cod_data_source_block           dme-43
_cod_depositor_comments
'Adding full bibliography for 7704142--7704144.cif.'
_cod_original_cell_volume        1898.67(13)
_cod_database_code               7704144
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C12 H26 N8 Au K'
_reflns_odcompleteness_completeness 99.85
_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:
 C10(H10), C13(H13), C22(H22), B1(H1), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C28(H28), C29(H29), C30(H30), C31(H31), C8(H8), C33(H33),
 C7(H7), C6(H6), C36(H36), C34(H34), C19(H19), C32(H32), C35(H35), C20(H20),
 C18(H18)
2.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C23(H23a,H23b,H23c), C11(H11a,H11b,
 H11c), C12(H12a,H12b,H12c), C27(H27a,H27b,H27c), C24(H24a,H24b,H24c), C26(H26a,
 H26b,H26c)
;
_olex2_submission_special_instructions 'No special instructions were received'