Jahn‒Teller effects in Au25(SR)18
Tofanelli, Marcus A.; Salorinne, Kirsi; Ni, Thomas W.; Malola, Sami; Newell, Brian; Phillips, Billy; Häkkinen, Hannu; Ackerson, Christopher J.; Chem. Sci. 7 (2016) 1882–; doi:10.1039/C5SC02134K

data_1540567
_publ_section_title
;
 Jahn--Teller effects in Au25(SR)18
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1882
_journal_paper_doi               10.1039/C5SC02134K
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C144 H144 Au25 S18'
_chemical_formula_sum            'C148 H170 Au25 O2 S36'
_chemical_formula_weight         8059.15
_chemical_name_systematic        'Au25(PET)18 in the neutral charge state'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-19 deposited with the CCDC.
2015-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                65.00(3)
_cell_angle_beta                 64.00(3)
_cell_angle_gamma                81.00(3)
_cell_formula_units_Z            1
_cell_length_a                   16.174(3)
_cell_length_b                   17.746(4)
_cell_length_c                   17.830(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4166(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1424
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            202701
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         1.506
_exptl_absorpt_coefficient_mu    22.409
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.212
_exptl_crystal_F_000             3625
_refine_diff_density_max         2.625
_refine_diff_density_min         -2.947
_refine_diff_density_rms         0.583
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         22436
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+4.0385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14888
_reflns_number_total             22436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc02134k2.cif
_cod_data_source_block           ca05_trunc_r3
_cod_depositor_comments
'Adding full bibliography for 1540567--1540568.cif.'
_cod_database_code               1540567
_shelxl_version_number           2013-4
_shelx_res_checksum              81280