On the Formation of the Intermetalloid Cluster [AgSn18]7‒ - The Reactivity of Coinage Metal NHC Compounds towards [Sn9]4‒
Geitner, Felix; Klein, Wilhelm; Fässler, Thomas F; Dalton Trans.  (2017) –; doi:10.1039/C7DT00754J

data_7042634
_publ_section_title
;
 On the Formation of the Intermetalloid Cluster [AgSn18]7-- - The
 Reactivity of Coinage Metal NHC Compounds towards [Sn9]4--
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00754J
_journal_year                    2017
_chemical_formula_moiety
'C27 H36 Au N2 Sn9, 3(C18 H36 K N2 O6), 24(H3 N)'
_chemical_formula_sum            'C81 H216 Au K3 N32 O18 Sn9'
_chemical_formula_weight         3309.32
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-28 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.319(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   58.0663(14)
_cell_length_b                   16.7942(3)
_cell_length_c                   31.1263(7)
_cell_measurement_reflns_used    112118
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.1545
_cell_measurement_theta_min      2.9652
_cell_volume                     27437.9(12)
_computing_cell_refinement
; 
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.34d 
;
_computing_data_collection
; 
 CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.33.34d 
;
_computing_data_reduction
; 
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.34d 
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0238
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Xcalibur 3'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1486
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -71
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            375392
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.969
_exptl_absorpt_coefficient_mu    2.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.34d 
 
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       block
_exptl_crystal_F_000             13248
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ammonia'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1290
_refine_ls_number_reflns         26937
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                18675
_reflns_number_total             26937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00754j2.cif
_cod_data_source_block           FSG350
_cod_database_code               7042634
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              60395