Structurally similar triphenylphosphine-stabilized undecagolds, Au11(PPh3)7Cl3 and [Au11(PPh3)8Cl2]Cl, exhibit distinct ligand exchange pathways with glutathione.
McKenzie, Lallie C.; Zaikova, Tatiana O.; Hutchison, James E.; Journal of the American Chemical Society 136 (2014) 13426–13435; doi:10.1021/ja5075689

data_4122612
_publ_section_title
;
 Structurally similar triphenylphosphine-stabilized undecagolds,
 Au11(PPh3)7Cl3 and [Au11(PPh3)8Cl2]Cl, exhibit distinct ligand exchange
 pathways with glutathione.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13426
_journal_page_last               13435
_journal_paper_doi               10.1021/ja5075689
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C129 H112 Au11 Cl4 P7'
_chemical_formula_weight         4187.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           'SHELXLTL v6.10'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.809(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.864(3)
_cell_length_b                   25.801(5)
_cell_length_c                   26.912(5)
_cell_measurement_temperature    150(2)
_cell_volume                     12398(4)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'SHELXSTL v6.10'
_computing_publication_material  'SHELXSTL v6.10'
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_computing_structure_solution    'SHELXSTL v6.10'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            211095
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    16.329
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_correction_T_min  0.0842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.005
_refine_diff_density_max         3.786
_refine_diff_density_min         -1.766
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1378
_refine_ls_number_reflns         25642
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+78.0439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                19063
_reflns_number_total             25642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5075689_si_002.cif
_cod_data_source_block           lallie1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--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 4122612--4122613.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4122612