Cluster-pi electronic interaction in a superatomic Au13 cluster bearing sigma-bonded acetylide ligands
Mizuho Sugiuchi; Yukatsu Shichibu; Takayuki Nakanishi; Yasuchika Hasegawa; Katsuaki Konishi; Chem.Commun. 51 (2015) 13519–; doi:10.1039/C5cc04312C

data_7117659
_publ_section_title
;
 Cluster-pi electronic interaction in a superatomic Au13 cluster bearing
 sigma-bonded acetylide ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              13519
_journal_paper_doi               10.1039/C5cc04312C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C162 H162 Au13 F18 N4 O2 P13'
_chemical_formula_weight         5502.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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_update_record
;
2015-05-23 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.8650(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.720(2)
_cell_length_b                   21.2708(18)
_cell_length_c                   31.007(3)
_cell_measurement_reflns_used    209
_cell_measurement_temperature    90.(2)
_cell_measurement_theta_max      19.5408
_cell_measurement_theta_min      2.7357
_cell_volume                     16842(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker SMART APEXII'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHELL V6.3.1 (BruekrAXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            44566
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.25
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    11.468
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10248
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.394
_refine_diff_density_min         -5.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         17155
_refine_ls_number_restraints     1407
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0651
_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^)+(0.1328P)^2^+1211.0684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2604
_reflns_number_gt                8946
_reflns_number_total             17155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc04312c2.cif
_cod_data_source_block           exp755
_cod_original_cell_volume        16842.(2)
_cod_database_code               7117659