Structures and Phosphorescence Properties of Triphosphine-Supported Au2Ag2and Au8Ag4Alkynyl Cluster Complexes
Xu, Liang-Jin; Wang, Jin-Yun; Zhang, Li-Yi; Shi, Lin-Xi; Chen, Zhong-Ning; Organometallics 32 (2013) 5402–; doi:10.1021/om400685y

data_4081608
_publ_section_title
;
 Structures and Phosphorescence Properties of Triphosphine-Supported
 Au2Ag2and Au8Ag4Alkynyl Cluster Complexes
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5402
_journal_paper_doi               10.1021/om400685y
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C73.5 H57 Ag2 Au4 Cl4 O4 P3'
_chemical_formula_weight         2242.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.603(6)
_cell_angle_beta                 77.655(9)
_cell_angle_gamma                65.354(7)
_cell_formula_units_Z            2
_cell_length_a                   15.890(2)
_cell_length_b                   16.609(2)
_cell_length_c                   17.780(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3818.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45692
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    8.406
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2106
_platon_squeeze_details
;
The unit cell contains 3 methylene chloridemolecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         2.874
_refine_diff_density_min         -2.875
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         17287
_refine_ls_number_restraints     321
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0579P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                11363
_reflns_number_total             17287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400685y_si_003.cif
_cod_data_source_block           complex_8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C147 H114 Ag4 Au8 Cl8 O8 P6'
_cod_original_formula_weight         4485.01
_cod_original_formula_units_Z            1
_cod_original_cell_volume        3817.8(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081608