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_4341861
_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         'C104 H84 Au4 P6, 2(F6 P), 3(C3 H6 O)'
_chemical_formula_sum            'C112 H99 Au4 F12 O3 P8'
_chemical_formula_weight         2756.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.708(2)
_cell_angle_beta                 74.309(2)
_cell_angle_gamma                61.969(2)
_cell_formula_units_Z            1
_cell_length_a                   12.5960(4)
_cell_length_b                   13.2134(4)
_cell_length_c                   18.6224(6)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.21
_cell_measurement_theta_min      2.39
_cell_volume                     2625.03(15)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64454
_diffrn_reflns_theta_full        31.89
_diffrn_reflns_theta_max         31.89
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    5.765
_exptl_absorpt_correction_T_max  0.8022
_exptl_absorpt_correction_T_min  0.3051
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1339
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.631
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         17923
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0234P)^2^+0.1300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                12988
_reflns_number_total             17923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501470v_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        2625.03(14)
_cod_database_code               4341861