Addition Reaction-Induced Cluster-to-Cluster Transformation: Controlled Self-Assembly of Luminescent Polynuclear Gold(I) μ3-Sulfido Clusters.
Yao, Liao-Yuan; Hau, Franky Ka-Wah; Yam, Vivian Wing-Wah; Journal of the American Chemical Society 136 (2014) 10801–10806; doi:10.1021/ja505599v

data_4122276
_publ_section_title
;
 Addition Reaction-Induced Cluster-to-Cluster Transformation: Controlled
 Self-Assembly of Luminescent Polynuclear Gold(I) \m3-Sulfido Clusters.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10801
_journal_page_last               10806
_journal_paper_doi               10.1021/ja505599v
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
'C104 H88 Au10 P8 S4, 2(F6P), C4 H10 O, 3(C2 H3 N)'
_chemical_formula_sum            'C114 H107 Au10 F12 N3 O P10 S4'
_chemical_formula_weight         4170.63
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.59(3)
_cell_angle_beta                 76.89(3)
_cell_angle_gamma                72.40(3)
_cell_formula_units_Z            2
_cell_length_a                   17.349(4)
_cell_length_b                   19.217(4)
_cell_length_c                   19.415(4)
_cell_measurement_temperature    153(2)
_cell_volume                     6007(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0000
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    14.164
_exptl_absorpt_correction_T_max  0.044
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         7.973
_refine_diff_density_min         -7.447
_refine_diff_density_rms         0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1392
_refine_ls_number_reflns         16956
_refine_ls_number_restraints     2972
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.2484
_reflns_number_gt                16381
_reflns_number_total             16956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja505599v_si_002.cif
_cod_data_source_block           1
_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 4122276--4122277.cif.
;
_cod_original_cell_volume        6007(2)
_cod_database_code               4122276