Sky-Blue Luminescent AuI-AgI Alkynyl-Phosphine Clusters
Igor O. Koshevoy; Antti J. Karttunen; Ilya S. Kritchenkou; Dmitrii V. Krupenya; Stanislav I. Selivanov; Alexei S. Melnikov; Sergey P. Tunik; Matti Haukka; Tapani A. Pakkanen; Inorganic Chemistry 52 (2013) 3663–3673; doi:10.1021/ic302105a

data_4334279
_publ_section_title
;
 Sky-Blue Luminescent AuI-AgI Alkynyl-Phosphine Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3663
_journal_page_last               3673
_journal_paper_doi               10.1021/ic302105a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'4(C156 H186 Ag2 Au6 O6 P6), 8(Cl O4), 7(C4 H10 O), 6(C H2 Cl2)'
_chemical_formula_sum            'C658 H826 Ag8 Au24 Cl20 O63 P24'
_chemical_formula_weight         16785.63
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 90.469(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   19.386(3)
_cell_length_b                   29.357(5)
_cell_length_c                   29.755(5)
_cell_measurement_reflns_used    9056
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.31
_cell_volume                     16933(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-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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            189909
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    5.596
_exptl_absorpt_correction_T_max  0.6328
_exptl_absorpt_correction_T_min  0.2675
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       plate
_exptl_crystal_F_000             8250
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         2.551
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.032(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3302
_refine_ls_number_reflns         62540
_refine_ls_number_restraints     361
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+25.0555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                53971
_reflns_number_total             62540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302105a_si_002_5.cif
_cod_data_source_block           6
_cod_original_cell_volume        16934(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4334279