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_1540568
_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_compound_source        N/A
_chemical_formula_sum            'C144 H180 Au25 F6 P S18'
_chemical_formula_weight         7557.08
_chemical_name_systematic        'Au25(PET)18 +1'
_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-2014/7
_audit_update_record
;
2015-03-30 deposited with the CCDC.
2015-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                93.765(2)
_cell_angle_beta                 114.867(2)
_cell_angle_gamma                112.147(2)
_cell_formula_units_Z            1
_cell_length_a                   16.8533(7)
_cell_length_b                   17.7750(8)
_cell_length_c                   18.2364(8)
_cell_measurement_temperature    120(2)
_cell_volume                     4424.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            218410
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.399
_diffrn_reflns_theta_min         1.420
_exptl_absorpt_coefficient_mu    20.897
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.836
_exptl_crystal_F_000             3376
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: EtOH/Toluene'
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.092
_refine_diff_density_max         12.648
_refine_diff_density_min         -8.518
_refine_diff_density_rms         0.843
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         22176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.157
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+120.1930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16640
_reflns_number_total             22176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc02134k2.cif
_cod_data_source_block           ca01_xs_redo_r5
_cod_depositor_comments
'Adding full bibliography for 1540567--1540568.cif.'
_cod_original_cell_volume        4424.4(3)
_cod_database_code               1540568
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.083
_shelx_estimated_absorpt_t_max   0.249
_shelx_res_checksum              8001