Octanuclear gold(I) alkynyl-diphosphine clusters showing thermochromic luminescence
Igor O. Koshevoy; Chia-Li Lin; Antti J. Karttunen; Matti Haukka; Chun-Wei Shih; Pi-Tai Chou; Sergey P. Tunik; Tapani A. Pakkanen; Chem.Commun. 47 (2011) 5533–; doi:10.1039/c1cc11352f

data_7106389
_publ_section_title
;
 Octanuclear gold(I) alkynyl-diphosphine clusters showing thermochromic
 luminescence
;
_journal_name_full               Chem.Commun.
_journal_page_first              5533
_journal_paper_doi               10.1039/c1cc11352f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C96 H102 Au8 P4, 2(F6 P), C H4 O'
_chemical_formula_sum            'C97 H106 Au8 F12 O P6'
_chemical_formula_weight         3277.37
_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                   22.3376(17)
_cell_length_b                   18.7149(14)
_cell_length_c                   23.4710(16)
_cell_measurement_reflns_used    9361
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.22
_cell_volume                     9812.0(12)
_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.3.2e (Brandenburg, 2010)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(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 \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34524
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    12.079
_exptl_absorpt_correction_T_max  0.1359
_exptl_absorpt_correction_T_min  0.1175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6104
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_platon_squeeze_details
;
The remaining residual density could not be unambiguously identified and it
was equated to 1 molecule of methanol per molecule of the Au complex.
The potential solvent accessible volume per cell was 265.4 \%A^3^,
with a total electron count of 79.
The contribution of the missing solvent to the calculated structure
factors was taken into account with the BYPASS algorithm
(van der Sluis & Spek, 1990), implemented as the SQUEEZE option in PLATON
(Spek, 2003).
;
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9558
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0156P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                6161
_reflns_number_total             9558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11352f.txt
_cod_data_source_block           1
_cod_database_code               7106389