Intensely Luminescent Gold(I)-Silver(I) Cluster with Hypercoordinated Carbon
Jian-Hua Jia; Quan-Ming Wang; Journal of the American Chemical Society 131 (2009) 16634–16635; doi:10.1021/ja906695h

data_4105366
_publ_section_title
;
 Intensely Luminescent Gold(I)-Silver(I) Cluster with Hypercoordinated
 Carbon
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16634
_journal_page_last               16635
_journal_paper_doi               10.1021/ja906695h
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C107 H94 Ag2 Au6 B4 Cl8 F16 N6 O P6'
_chemical_formula_weight         3694.08
_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                 114.276(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.5515(8)
_cell_length_b                   27.1485(9)
_cell_length_c                   16.1075(7)
_cell_measurement_temperature    223(2)
_cell_volume                     6199.2(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.1564
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43631
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.91
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    7.701
_exptl_absorpt_correction_T_max  0.6551
_exptl_absorpt_correction_T_min  0.2217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_description       block-like
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.318
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         17094
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                8791
_reflns_number_total             17094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja906695h_si_002_2.cif
_cod_data_source_block           3
_cod_database_code               4105366