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_4083127
_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         'C120 H92 Au6 O8 P4, 2(Cl O4), 4.5(C3 H6 O)'
_chemical_formula_sum            'C133.5 H119 Au6 Cl2 O20.5 P4'
_chemical_formula_weight         3427.86
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                66.1870(10)
_cell_angle_beta                 81.9550(10)
_cell_angle_gamma                79.2740(10)
_cell_formula_units_Z            4
_cell_length_a                   15.0393(3)
_cell_length_b                   29.7546(6)
_cell_length_c                   31.3338(7)
_cell_measurement_reflns_used    9776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.78
_cell_measurement_theta_min      2.29
_cell_volume                     12570.9(5)
_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-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(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 \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            204271
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.223
_exptl_absorpt_coefficient_mu    7.136
_exptl_absorpt_correction_T_max  0.536
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       block
_exptl_crystal_F_000             6608
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.688
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.186
_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     2889
_refine_ls_number_reflns         46753
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+51.2154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29526
_reflns_number_total             46753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5002952_si_002.cif
_cod_data_source_block           7
_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_sum            'C267 H238 Au12 Cl4 O41 P8'
_cod_original_formula_weight         6855.72
_cod_original_formula_moiety     '2(C120 H92 Au6 O8 P4), 4(Cl O4), 9(C3 H6 O)'
_cod_original_formula_units_Z            2
_cod_database_code               4083127
_shelx_estimated_absorpt_t_min   0.329
_shelx_estimated_absorpt_t_max   0.536
_shelxl_version_number           2013-4
_shelx_res_checksum              30195
_shelx_hkl_checksum              95895