Influence of crown thioether ligands in the structures and of perhalophenyl groups in the optical properties of complexes with argentoaurophilic interactions.
Blake, Alexander J.; Donamaría, Rocío; Lippolis, Vito; López-de-Luzuriaga, José M; Manso, Elena; Monge, Miguel; Olmos, M. Elena; Inorganic chemistry 53 (2014) 10471–10484; doi:10.1021/ic501515c

data_4341471
_publ_section_title
;
 Influence of crown thioether ligands in the structures and of
 perhalophenyl groups in the optical properties of complexes with
 argentoaurophilic interactions.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10471
_journal_page_last               10484
_journal_paper_doi               10.1021/ic501515c
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H32 Ag2 Au2 F20 S8'
_chemical_formula_sum            'C40 H32 Ag2 Au2 F20 S8'
_chemical_formula_weight         1758.81
_chemical_name_common            'em26rd72 But/Hex'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-09-10T10:03:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                69.799(3)
_cell_angle_beta                 80.194(3)
_cell_angle_gamma                72.771(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7697(6)
_cell_length_b                   10.3420(6)
_cell_length_c                   13.2998(8)
_cell_measurement_reflns_used    4905
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.27
_cell_measurement_wavelength     0.71073
_cell_volume                     1201.06(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.609223E-1
_diffrn_orient_matrix_UB_12      -0.131801E-1
_diffrn_orient_matrix_UB_13      0.694576E-1
_diffrn_orient_matrix_UB_21      -0.864514E-1
_diffrn_orient_matrix_UB_22      0.622318E-1
_diffrn_orient_matrix_UB_23      -0.39569E-1
_diffrn_orient_matrix_UB_31      -0.191253E-1
_diffrn_orient_matrix_UB_32      -0.85543E-1
_diffrn_orient_matrix_UB_33      -0.81178E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17117
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    7.351
_exptl_absorpt_correction_T_max  0.2667
_exptl_absorpt_correction_T_min  0.2156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.658
_refine_diff_density_min         -2.188
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5483
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+2.6096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                5046
_reflns_number_total             5483
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501515c_si_001.cif
_cod_data_source_block           em26rd72
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        1201.07(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341471