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_4081607
_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            'C81 H70 Ag2 Au2 Cl4 O8 P6'
_chemical_formula_weight         2108.66
_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                 91.540(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.546(5)
_cell_length_b                   31.356(13)
_cell_length_c                   20.621(9)
_cell_measurement_temperature    293(2)
_cell_volume                     8109(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.1235
_diffrn_reflns_av_sigmaI/netI    0.1342
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59813
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    4.387
_exptl_absorpt_correction_T_max  0.6681
_exptl_absorpt_correction_T_min  0.3731
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.331
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         18186
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0658
_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^)+(0.0577P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1645
_reflns_number_gt                11275
_reflns_number_total             18186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400685y_si_002.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4081607