Luminescent Au6Ag13Cage Compounds of Arylacetylides, Metastable Intermediates to Au5Ag8Complexes of {1,2,3-C6(C6H4R-4)3}3-(R = H, CH3, But)
Wei, Qiao-Hua; Zhang, Li-Yi; Yin, Gang-Qiang; Shi, Lin-Xi; Chen, Zhong-Ning; Organometallics 24 (2005) 3818–; doi:10.1021/om050363d

data_4075959
_publ_section_title
;
 Luminescent Au6Ag13Cage Compounds of Arylacetylides, Metastable
 Intermediates to Au5Ag8Complexes of {1,2,3-C6(C6H4R-4)3}3-(R = H, CH3,
 But)
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3818
_journal_paper_doi               10.1021/om050363d
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C187 H138 Ag13 Au6 Cl0 F30 N0 O P6 Sb5'
_chemical_formula_weight         6349.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.281(5)
_cell_length_b                   21.627(4)
_cell_length_c                   42.693(9)
_cell_measurement_temperature    293(2)
_cell_volume                     21488(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            21876
_diffrn_reflns_theta_full        23.56
_diffrn_reflns_theta_max         23.56
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    5.961
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11872
_refine_diff_density_max         2.540
_refine_diff_density_min         -3.562
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       0.000156(14)
_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   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1415
_refine_ls_number_reflns         21876
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1350P)^2^+375.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2638
_refine_ls_wR_factor_ref         0.2785
_reflns_number_gt                15936
_reflns_number_total             21876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050363dsi20050509_062135.cif
_cod_data_source_block           compound_1a(SbF6)5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        21488(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4075959