Luminescent Gold(I) Alkynyl Clusters Stabilized by Flexible Diphosphine Ligands
Koshevoy, Igor O.; Chang, Yuh-Chia; Chen, Yi-An; Karttunen, Antti J.; Grachova, Elena V.; Tunik, Sergey P.; Jänis, Janne; Pakkanen, Tapani A.; Chou, Pi-Tai; Organometallics 33 (2014) 2363–; doi:10.1021/om5002952

data_4083128
_publ_section_title
;
 Luminescent Gold(I) Alkynyl Clusters Stabilized by Flexible Diphosphine
 Ligands
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2363
_journal_paper_doi               10.1021/om5002952
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety 'C73 H61 Au4 O3 P2, F6 P, 0.375(C4 H10 O), 2(C3 H6 O)'
_chemical_formula_sum            'C80.5 H76.5 Au4 F6 O5.375 P3'
_chemical_formula_weight         2124.69
_space_group_IT_number           1
_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                88.392(2)
_cell_angle_beta                 86.507(2)
_cell_angle_gamma                86.230(2)
_cell_formula_units_Z            4
_cell_length_a                   18.9034(8)
_cell_length_b                   19.2675(8)
_cell_length_c                   21.7282(9)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.44
_cell_volume                     7879.8(6)
_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      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            141383
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    7.548
_exptl_absorpt_correction_T_max  0.4403
_exptl_absorpt_correction_T_min  0.2875
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4070
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.676
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.232(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3457
_refine_ls_number_reflns         60587
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                48720
_reflns_number_total             60587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5002952_si_002.cif
_cod_data_source_block           9
_cod_depositor_comments
;
Adding full bibliography for 4083123--4083128.cif.

2026-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         8498.77
_cod_original_formula_moiety
'3(C73 H61 Au4 O3 P2), C73 H60 Au4 O3 P2, 4(F6 P), 1.5(C4 H10 O), 8(C3 H6 O)'
_cod_original_formula_units_Z            1
_cod_original_formula_sum        'C322 H306 Au16 F24 O21.50 P12'
_cod_database_code               4083128