Tetragold(I) Complexes: Solution Isomerization and Tunable Solid-State Luminescence.
Dau, Thuy Minh; Chen, Yi-An; Karttunen, Antti J.; Grachova, Elena V.; Tunik, Sergey P.; Lin, Ke-Ting; Hung, Wen-Yi; Chou, Pi-Tai; Pakkanen, Tapani A.; Koshevoy, Igor O.; Inorganic chemistry  (2014) 141201154356007–; doi:10.1021/ic501470v

data_4341864
_publ_section_title
;
 Tetragold(I) Complexes: Solution Isomerization and Tunable Solid-State
 Luminescence.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141201154356007
_journal_paper_doi               10.1021/ic501470v
_journal_year                    2014
_chemical_formula_moiety         'C80 H80 Au4 O2 P6, 2(Cl O4)'
_chemical_formula_sum            'C80 H80 Au4 Cl2 O10 P6'
_chemical_formula_weight         2246.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1811(3)
_cell_length_b                   19.7386(2)
_cell_length_c                   22.4595(3)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      35.94
_cell_measurement_theta_min      3.42
_cell_volume                     8060.03(19)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52124
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    7.499
_exptl_absorpt_correction_T_max  0.4199
_exptl_absorpt_correction_T_min  0.2459
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.050
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         10703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+12.7214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                8583
_reflns_number_total             10703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501470v_si_002.cif
_cod_data_source_block           6
_cod_database_code               4341864