Total Structure Determination of Au<sub>16</sub>(S-Adm)<sub>12</sub> and Cd<sub>1</sub>Au<sub>14</sub>(S tBu)<sub>12</sub> and Implications for the Structure of Au<sub>15</sub>(SR)<sub>13</sub>.
Yang, Sha; Chen, Shuang; Xiong, Lin; Liu, Chong; Yu, Haizhu; Wang, Shuxin; Rosi, Nathaniel L.; Pei, Yong; Zhu, Manzhou; Journal of the American Chemical Society 140 (2018) 10988–10994; doi:10.1021/jacs.8b04257

data_4132484
_publ_section_title
;
 Total Structure Determination of Au<sub>16</sub>(S-Adm)<sub>12</sub> and
 Cd<sub>1</sub>Au<sub>14</sub>(S tBu)<sub>12</sub> and Implications for
 the Structure of Au<sub>15</sub>(SR)<sub>13</sub>.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10988
_journal_page_last               10994
_journal_paper_doi               10.1021/jacs.8b04257
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C120 H180 Au16 S12'
_chemical_formula_sum            'C120 H180 Au16 S12'
_chemical_formula_weight         5158.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-06-02
_audit_creation_method
;
Olex2 1.2

(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.913(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.202(3)
_cell_length_b                   18.1799(12)
_cell_length_c                   27.6543(18)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      36.465
_cell_measurement_theta_min      2.871
_cell_volume                     14542(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.84
_diffrn_measured_fraction_theta_full 0.265
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2876
_diffrn_reflns_av_unetI/netI     0.1426
_diffrn_reflns_Laue_measured_fraction_full 0.265
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57077
_diffrn_reflns_point_group_measured_fraction_full 0.265
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         36.554
_diffrn_reflns_theta_min         1.527
_exptl_absorpt_coefficient_mu    31.384
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_description       block
_exptl_crystal_F_000             9424
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.021
_refine_diff_density_max         2.404
_refine_diff_density_min         -1.955
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         6973
_refine_ls_number_restraints     1243
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.1078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+4743.2368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2363
_refine_ls_wR_factor_ref         0.2717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4387
_reflns_number_total             6973
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b04257_si_005.cif
_cod_data_source_block           lcau1012_0m
_cod_database_code               4132484
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.559
_shelx_estimated_absorpt_t_min   0.122
_olex2_submission_special_instructions 'No special instructions were received'