Cyclopentanethiolato-Protected Au36(SC5H9)24 Nanocluster: Crystal Structure and Implications for the Steric and Electronic Effects of Ligand.
Das, Anindita; Liu, Chong; Zeng, Chenjie; Li, Gao; Li, Tao; Rosi, Nathaniel L.; Jin, Rongchao; The journal of physical chemistry. A 118 (2014) 8264–8269; doi:10.1021/jp501073a

data_1514181
_publ_section_title
;
 Cyclopentanethiolato-Protected Au36(SC5H9)24 Nanocluster: Crystal
 Structure and Implications for the Steric and Electronic Effects of
 Ligand.
;
_journal_issue                   37
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              8264
_journal_page_last               8269
_journal_paper_doi               10.1021/jp501073a
_journal_volume                  118
_journal_year                    2014
_chemical_formula_sum            'C120 H216 Au36 S24'
_chemical_formula_weight         9519.16
_chemical_name_common            Au36
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.612(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5437(7)
_cell_length_b                   29.3874(14)
_cell_length_c                   32.6577(15)
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      37.099
_cell_measurement_theta_min      2.619
_cell_volume                     17678.5(14)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'IMuS micro-focus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_sigmaI/netI    0.1405
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37918
_diffrn_reflns_theta_full        39.01
_diffrn_reflns_theta_max         39.01
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    57.440
_exptl_absorpt_correction_T_max  0.3929
_exptl_absorpt_correction_T_min  0.1614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16656
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.285
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         9998
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.267
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                5545
_reflns_number_total             9998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp501073a_si_002.cif
_cod_data_source_block           au01162013_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1514181.cif.
;
_cod_original_cell_volume        17678.5(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1514181