Self-assembly of an all-thiol-stabilized {Ag28S23} high-nuclearity luminescent nanocluster with a "crab-like" shape.
Zhou, Kun; Qin, Chao; Wang, Xin-Long; Shao, Kui-Zhan; Yan, Li-Kai; Su, Zhong-Min; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10695–10699; doi:10.1039/c4dt00762j

data_7029875
_publ_section_title
;
 Self-assembly of an all-thiol-stabilized {Ag28S23} high-nuclearity
 luminescent nanocluster with a &quot;crab-like&quot; shape.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10695
_journal_page_last               10699
_journal_paper_doi               10.1039/c4dt00762j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C46 H103.5 Ag14 S11.5'
_chemical_formula_weight         2535.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 93.276(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   14.416(5)
_cell_length_b                   40.031(5)
_cell_length_c                   15.177(5)
_cell_measurement_reflns_used    30781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      1.74
_cell_volume                     8744(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30781
_diffrn_reflns_theta_full        20.80
_diffrn_reflns_theta_max         20.80
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    3.355
_exptl_absorpt_correction_T_max  0.5256
_exptl_absorpt_correction_T_min  0.4876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, T. 1995)'
_exptl_crystal_colour            lightyellow
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4886
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.828
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9277
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+55.0261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                5664
_reflns_number_total             9277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00762j2.cif
_cod_data_source_block           www
_cod_depositor_comments          'Adding full bibliography for 7029875.cif.'
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_original_formula_sum        'C46 H103.50 Ag14 S11.50'
_cod_database_code               7029875