Metallophilicity-driven dynamic aggregation of a phosphorescent gold(i)-silver(i) cluster prepared by solution-based and mechanochemical approaches.
Ni, Wen-Xiu; Qiu, Yu-Min; Li, Mian; Zheng, Ji; Sun, Raymond Wai-Yin; Zhan, Shun-Ze; Ng, Seik Weng; Li, Dan; Journal of the American Chemical Society 136 (2014) 9532–9535; doi:10.1021/ja5025113

data_4122134
_publ_section_title
;
 Metallophilicity-driven dynamic aggregation of a phosphorescent
 gold(i)-silver(i) cluster prepared by solution-based and mechanochemical
 approaches.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9532
_journal_page_last               9535
_journal_paper_doi               10.1021/ja5025113
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C78 H54 Ag Au6 N12 S6, P F6, 4(C H2 Cl2)'
_chemical_formula_sum            'C82 H62 Ag Au6 Cl8 F6 N12 P S6'
_chemical_formula_weight         3126.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.660(3)
_cell_angle_beta                 70.600(3)
_cell_angle_gamma                63.329(3)
_cell_formula_units_Z            2
_cell_length_a                   16.1998(5)
_cell_length_b                   17.4168(5)
_cell_length_c                   19.4389(6)
_cell_measurement_reflns_used    21785
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_cell_measurement_theta_min      2.8520
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72717
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    10.670
_exptl_absorpt_correction_T_max  0.4468
_exptl_absorpt_correction_T_min  0.2128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.298
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         19827
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+58.7928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                14341
_reflns_number_total             19827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5025113_si_003.cif
_cod_data_source_block           Au6Ag1
_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/rss-feeds/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122132--4122134.cif.
;
_cod_original_cell_volume        4391.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122134