Protonation-Induced Chromism of Pyridylethynyl-Appended [core+exo]-Type Au8Clusters. Resonance-Coupled Electronic Perturbation through π-Conjugated Group
Naoki Kobayashi; Yutaro Kamei; Yukatsu Shichibu; Katsuaki Konishi; Journal of the American Chemical Society 135 (2013) 16078–16081; doi:10.1021/ja4099092

data_4121077
_publ_section_title
;
 Protonation-Induced Chromism of Pyridylethynyl-Appended [core+exo]-Type
 Au8Clusters. Resonance-Coupled Electronic Perturbation through
 \p-Conjugated Group
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16078
_journal_page_last               16081
_journal_paper_doi               10.1021/ja4099092
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C130 H138 Au8 N2 O12 P8'
_chemical_formula_weight         3743.92
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.2188(14)
_cell_length_b                   17.1001(7)
_cell_length_c                   23.3745(10)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.17
_cell_volume                     12478.1(9)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33205
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    9.530
_exptl_absorpt_correction_T_max  0.2082
_exptl_absorpt_correction_T_min  0.1561
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_description       block
_exptl_crystal_F_000             7120
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         4.212
_refine_diff_density_min         -2.793
_refine_diff_density_rms         0.618
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         13230
_refine_ls_number_restraints     879
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+4.4586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                10895
_reflns_number_total             13230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4099092_si_002.cif
_cod_data_source_block           exp391
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4121077