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_4341468
_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         'C22 H20 Ag Au Cl10 S4'
_chemical_formula_sum            'C22 H20 Ag Au Cl10 S4'
_chemical_formula_weight         1071.96
_chemical_name_common            'em50rd82 THF/Hex'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_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             2014-02-17T20:13:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.410(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4456(5)
_cell_length_b                   21.8643(12)
_cell_length_c                   17.2493(5)
_cell_measurement_reflns_used    5676
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.5
_cell_measurement_wavelength     0.71073
_cell_volume                     3182.4(3)
_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      183(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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      -0.195444E-1
_diffrn_orient_matrix_UB_12      0.449308E-1
_diffrn_orient_matrix_UB_13      0.46955E-2
_diffrn_orient_matrix_UB_21      -0.274443E-1
_diffrn_orient_matrix_UB_22      -0.57276E-2
_diffrn_orient_matrix_UB_23      0.553633E-1
_diffrn_orient_matrix_UB_31      0.113619
_diffrn_orient_matrix_UB_32      0.63453E-2
_diffrn_orient_matrix_UB_33      0.167249E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44974
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.5
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    6.339
_exptl_absorpt_correction_T_max  0.5787
_exptl_absorpt_correction_T_min  0.4694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.964
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0373P)^2^+8.4808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                5055
_reflns_number_total             7203
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501515c_si_001.cif
_cod_data_source_block           em50rd82
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P21/n
_cod_database_code               4341468