Reactivity of gold nanoparticles towards N-heterocyclic carbenes.
Rodríguez-Castillo, María; Laurencin, Danielle; Tielens, Frederik; van der Lee, Arie; Clément, Sébastien; Guari, Yannick; Richeter, Sébastien; Dalton transactions (Cambridge, England : 2003) 43 (2014) 5978–5982; doi:10.1039/c3dt53579g

data_7029525
_publ_section_title
;
 Reactivity of gold nanoparticles towards N-heterocyclic carbenes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5978
_journal_page_last               5982
_journal_paper_doi               10.1039/c3dt53579g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C18 H20 Au N4, B F4'
_chemical_formula_sum            'C18 H20 Au B F4 N4'
_chemical_formula_weight         576.16
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 96.293(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3094(4)
_cell_length_b                   10.2265(5)
_cell_length_c                   16.5844(5)
_cell_measurement_reflns_used    2672
_cell_measurement_temperature    175
_cell_measurement_theta_max      26.1310
_cell_measurement_theta_min      2.6860
_cell_volume                     1906.52(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      175
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details
;
  1 omega   42.00   83.00   1.0000    5.1800
omega____ theta____ kappa____ phi______ frames
    -       15.4892  179.0000  -30.0000 41

  2 omega  -54.00   77.00   1.0000    5.1800
omega____ theta____ kappa____ phi______ frames
    -       15.4892    0.0000 -120.0000 131

  3 omega  -21.00    8.00   1.0000    5.1800
omega____ theta____ kappa____ phi______ frames
    -      -16.4267  -99.0000  -60.0000 29

  4 omega  -25.00    4.00   1.0000    5.1800
omega____ theta____ kappa____ phi______ frames
    -       15.4892  -99.0000   30.0000 29

  5 omega   -1.00   83.00   1.0000    5.1800
omega____ theta____ kappa____ phi______ frames
    -       15.4892   57.0000   60.0000 84

  6 omega  -49.00   18.00   1.0000    5.1800
omega____ theta____ kappa____ phi______ frames
    -      -16.4267   87.0000  168.0000 67

  7 omega  -25.00   23.00   1.0000    5.1800
omega____ theta____ kappa____ phi______ frames
    -      -16.4267  -99.0000 -180.0000 48

  8 omega  -35.00   53.00   1.0000    5.1800
omega____ theta____ kappa____ phi______ frames
    -      -16.4267   38.0000  120.0000 88

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0595957000
_diffrn_orient_matrix_UB_12      -0.0204963000
_diffrn_orient_matrix_UB_13      0.0106689000
_diffrn_orient_matrix_UB_21      0.0207971000
_diffrn_orient_matrix_UB_22      0.0585095000
_diffrn_orient_matrix_UB_23      -0.0166033000
_diffrn_orient_matrix_UB_31      0.0001911000
_diffrn_orient_matrix_UB_32      0.0311304000
_diffrn_orient_matrix_UB_33      0.0382093000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10799
_diffrn_reflns_theta_full        25.188
_diffrn_reflns_theta_max         29.288
_diffrn_reflns_theta_min         2.471
_exptl_absorpt_coefficient_mu    7.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellow transparent'
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.22
_refine_diff_density_min         -1.96
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9482
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0005368
_refine_ls_shift/su_mean         0.0000427
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ +10.99P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0697
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0697
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                1839
_reflns_number_total             2379
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.01
_oxford_diffrn_Wilson_scale      0.69
_oxford_refine_ls_r_factor_ref   0.0517
_oxford_refine_ls_scale          2.194(13)
_oxford_reflns_number_all        2379
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c3dt53579g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               7029525
_cell_oxdiff_length_a            11.3055(8)
_cell_oxdiff_length_b            10.2245(7)
_cell_oxdiff_length_c            16.5935(9)
_cell_oxdiff_angle_alpha         89.986(5)
_cell_oxdiff_angle_beta          96.299(5)
_cell_oxdiff_angle_gamma         90.018(6)
_cell_oxdiff_volume              1906.5(2)
_montpellier_reflns_maxres       0.73
_montpellier_reflns_completeness_maxres 91.10
_montpellier_reflns_redundancy_maxres 4.46
_iucr_refine_instruction_details_constraints
;
BLOCK
CONT SCALE
CONT AU   (    1 ,X'S,U'S)  UNTIL B    (   14 )
CONT F    (  102 ,X'S,U'S)  UNTIL F    (  104 )
CONT F     (  1010 ,X'S,U'S)
RIDE C   (   6,X'S) H   (  61,X'S)
RIDE C   (   7,X'S) H   (  71,X'S)
RIDE C   (   8,X'S) H   (  81,X'S)
RIDE C   (   9,X'S) H   (  91,X'S)
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 123,X'S) H   ( 122,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
END
;