A silver(I) center solely bonded to four gold(I) atoms
Contel, María; Garrido, Julián; Gimeno, M. Concepción; Laguna, Mariano; Journal of the Chemical Society, Dalton Transactions  (1998) 1083–; doi:10.1039/a801183d

data_7027996
_publ_section_title
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 A silver(I) center solely bonded to four gold(I) atoms
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1083
_journal_paper_doi               10.1039/a801183d
_journal_year                    1998
_chemical_formula_sum            'C69 H92 Ag Au4 Cl4 F3 O3 P4 S Si4'
_chemical_formula_weight         2332.26
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.695(3)
_cell_length_b                   24.469(5)
_cell_length_c                   21.076(4)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.5
_cell_volume                     8439(3)
_computing_cell_refinement       Siemens-XSCANS
_computing_data_collection       Siemens-XSCANS
_computing_data_reduction        Siemens-XSCANS
_computing_molecular_graphics    Siemens-XP
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       Siemens-P4
_diffrn_measurement_method       theta-2theta
_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  0.0848
_diffrn_reflns_av_sigmaI/netI    0.1260
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14067
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.489
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       tablet
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.860
_refine_ls_goodness_of_fit_obs   1.032
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         10891
_refine_ls_number_restraints     489
_refine_ls_restrained_S_all      0.876
_refine_ls_restrained_S_obs      1.005
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_obs          0.0473
_refine_ls_shift/esd_max         -0.035
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1063
_refine_ls_wR_factor_obs         0.0938
_reflns_number_observed          6570
_reflns_number_total             10901
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            d801183sup1.cif
_cod_data_source_block           concha10
_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 2.4.2 from 2011-04-26.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        8438.7(28)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7027996