Structural Characterization and Luminescence Properties of a Triphosphine-Stabilized Ag16Cu9Heterometallic Alkynyl Cluster
Chen, Zhong-Hui; Zhang, Li-Yi; Chen, Zhong-Ning; Organometallics 31 (2012) 256–; doi:10.1021/om200836k

data_4067859
_publ_section_title
;
 Structural Characterization and Luminescence Properties of a
 Triphosphine-Stabilized Ag16Cu9Heterometallic Alkynyl Cluster
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              256
_journal_paper_doi               10.1021/om200836k
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C342 H359 Ag16 Cl5 Cu9 O20 P9'
_chemical_formula_weight         7543.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   33.935(5)
_cell_length_b                   33.935(5)
_cell_length_c                   112.33(2)
_cell_measurement_temperature    293(2)
_cell_volume                     112027(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       118
_diffrn_reflns_limit_l_min       -118
_diffrn_reflns_number            28708
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             45648
_exptl_crystal_size_max          0.7000
_exptl_crystal_size_mid          0.6000
_exptl_crystal_size_min          0.4000
_platon_squeeze_details
;
The unit cell contains 60 ClO4 anions which have been treated as 
a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         2.224
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.000057(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         14813
_refine_ls_number_restraints     1110
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.1041
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1210P)^2^+35.7500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.2567
_reflns_number_gt                7640
_reflns_number_total             14813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200836k_si_001.cif
_cod_data_source_block           z
_cod_original_cell_volume        112031(32)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4067859