Synthesis of Nanometer-Sized Cylinder-Like Structures from a 1,3,5-Triphenylbenzene-Bridged Tris-NHC Ligand and AgI, AuI, and CuI
Sinha, Narayan; Roelfes, Florian; Hepp, Alexander; Mejuto, Carmen; Peris, Eduardo; Hahn, F. Ekkehardt; Organometallics 33 (2014) 6898–; doi:10.1021/om500973b

data_4084754
_publ_section_title
;
 Synthesis of Nanometer-Sized Cylinder-Like Structures from a
 1,3,5-Triphenylbenzene-Bridged Tris-NHC Ligand and AgI, AuI, and CuI
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6898
_journal_paper_doi               10.1021/om500973b
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety
'C78 H72 Au3 F18 N12, 3(F6 P), C2 H3 N, 5(C4 H10 O)'
_chemical_formula_sum            'C100 H125 Au3 F18 N13 O5 P3'
_chemical_formula_weight         2614.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.936(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4029(11)
_cell_length_b                   13.2486(8)
_cell_length_c                   33.8848(18)
_cell_measurement_reflns_used    27416
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.293
_cell_measurement_theta_min      2.406
_cell_volume                     9137.8(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            131138
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.05
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    4.960
_exptl_absorpt_correction_T_max  0.6741
_exptl_absorpt_correction_T_min  0.5438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5200
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
The unit cell contains 20 diethylether molecules which
have been treated as a diffuse contribution to the 
overall scattering without specific atom positions by 
SQUEEZE/PLATON. 
;
_refine_diff_density_max         3.120
_refine_diff_density_min         -2.465
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         28577
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0942P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                17844
_reflns_number_total             28577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500973b_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 4084754.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4084754