Tuning the Luminescent Properties of a Ag/Au Tetranuclear Complex Featuring Metallophilic Interactions via Solvent-Dependent Structural Isomerization.
Donamaría, Rocío; Gimeno, M Concepción; Lippolis, Vito; López-de-Luzuriaga, José M; Monge, Miguel; Olmos, M. Elena; Inorganic chemistry 55 (2016) 11299–11310; doi:10.1021/acs.inorgchem.6b01819

data_4348907
_publ_section_title
;
 Tuning the Luminescent Properties of a Ag/Au Tetranuclear Complex
 Featuring Metallophilic Interactions via Solvent-Dependent Structural
 Isomerization.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11299
_journal_page_last               11310
_journal_paper_doi               10.1021/acs.inorgchem.6b01819
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C36 H24 Ag2 Au2 Cl20 S6'
_chemical_formula_sum            'C36 H24 Ag2 Au2 Cl20 S6'
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_space_group_name_H-M_alt        'C 1 2/c 1'
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4283(5)
_cell_length_b                   8.78750(10)
_cell_length_c                   28.3331(6)
_cell_measurement_reflns_used    12058
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_cell_volume                     5423.34(19)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w rotations'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.0199
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_diffrn_reflns_limit_h_max       28
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_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16088
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    7.353
_exptl_absorpt_correction_T_max  0.4258
_exptl_absorpt_correction_T_min  0.1665
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.965
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5021
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0175
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_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^)+(0.0174P)^2^+8.3678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                4904
_reflns_number_total             5021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01819_si_002.cif
_cod_data_source_block           c301
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5423.34(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4348907