Crystal structure of a luminescent thiolated Ag nanocluster with an octahedral Ag6^4+^ core
Huayan Yang; Jing Lei; Binghui Wu; Yu Wang; Meng Zhou; Andong Xia; Lansun Zheng; Nanfeng Zheng; Chem.Commun. 49 (2013) 300–; doi:10.1039/c2cc37347e

data_7108738
_publ_section_title
;
 Crystal structure of a luminescent thiolated Ag nanocluster with an
 octahedral Ag6^4+^ core
;
_journal_name_full               Chem.Commun.
_journal_page_first              300
_journal_paper_doi               10.1039/c2cc37347e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C221 H163 Ag14 Cl10 F24 O2 P8 S12'
_chemical_formula_weight         5803.67
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.236(4)
_cell_length_b                   33.705(7)
_cell_length_c                   33.510(7)
_cell_measurement_temperature    173(2)
_cell_volume                     22837(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_sigmaI/netI    0.1135
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            149115
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  0.8036
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             11444
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.501
_refine_diff_density_min         -2.234
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2631
_refine_ls_number_reflns         51831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1215P)^2^+61.0627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2503
_reflns_number_gt                30125
_reflns_number_total             51831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37347e.txt
_cod_data_source_block           XMC1
_cod_database_code               7108738