Synthesis, Structure, and Luminescent Behavior of Anionic Oligomeric and Polymeric Ag2Au2Clusters
Savjani, Nicky; Wilkinson, Luke A.; Hughes, David L.; Schormann, Mark; Bochmann, Manfred; Organometallics 31 (2012) 7600–; doi:10.1021/om300911h

data_4079648
_publ_section_title
;
 Synthesis, Structure, and Luminescent Behavior of Anionic Oligomeric and
 Polymeric Ag2Au2Clusters
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7600
_journal_paper_doi               10.1021/om300911h
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C48 Ag4 Au4 F40 N4 O8, 4(C16 H36 N)'
_chemical_formula_structural     '(NnBu4)4 [({Au(C6F5)2}2 {Ag(ONO2)}2)2]'
_chemical_formula_sum            'C112 H144 Ag4 Au4 F40 N8 O12'
_chemical_formula_weight         3773.70
_chemical_name_common            'Compound 1A1'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and CrysAlisPro'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.99(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.488(11)
_cell_length_b                   16.061(13)
_cell_length_c                   23.785(14)
_cell_measurement_reflns_used    327
_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      23.2070
_cell_measurement_theta_min      3.5147
_cell_volume                     6678(8)
_computing_cell_refinement
;
 CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 
;
_computing_data_collection
;
 CrysAlisPro CCD, Oxford Diffraction Ltd., Version 1.171.33.66 
;
_computing_data_reduction
;
 CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66
;
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 1997)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45004
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    5.062
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.28573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.207
_refine_diff_density_min         -2.057
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         6222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1763
_refine_ls_R_factor_gt           0.1178
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+668.7916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2485
_reflns_number_gt                4085
_reflns_number_total             6222
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om300911h_si_002.cif
_cod_data_source_block           lukew5f
_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 
;
_cod_original_cell_volume        6679(8)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4079648