New Supramolecular AuI-CuI Complex as Potential Luminescent Label for Proteins
D. V. Krupenya; P. A. Snegurov; E. V. Grachova; V. V. Gurzhiy; S. P. Tunik; A. S. Melnikov; P. Yu. Serdobintsev; E. G. Vlakh; E. S. Sinitsyna; T. B. Tennikova; Inorganic Chemistry 52 (2013) 12521–12528; doi:10.1021/ic401569n

data_4336563
_publ_contact_author_address
;
Institute of Macromolecular Compounds
Bolshoy pr. 31
199004, St. Petersburg, Russia
;
_publ_contact_author_email       tennikova@mail.ru
_publ_contact_author_fax         +7-812-3236401
_publ_contact_author_name        'T. B. Tennikova'
_publ_contact_author_phone       +7-812-3236869
_publ_section_title
;
 New Supramolecular AuI-CuI Complex as Potential Luminescent Label for
 Proteins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12521
_journal_page_last               12528
_journal_paper_doi               10.1021/ic401569n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C168 H119 Au6 Cu2 F12 N6 O24 P8'
_chemical_formula_weight         4390.33
_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                85.672(3)
_cell_angle_beta                 75.425(2)
_cell_angle_gamma                70.659(2)
_cell_formula_units_Z            2
_cell_length_a                   16.8212(7)
_cell_length_b                   23.8437(11)
_cell_length_c                   25.1182(11)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.33
_cell_measurement_theta_min      2.16
_cell_volume                     9199.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            188100
_diffrn_reflns_theta_full        22.51
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    5.134
_exptl_absorpt_correction_T_max  0.4703
_exptl_absorpt_correction_T_min  0.2218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2007'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       prism
_exptl_crystal_F_000             4242
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
The unit cell contains disordered hexafluorophosphate ions
and aceto-succineimide complexes which have been treated
as a diffuse contribution to the overall scattering
without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         5.932
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1214
_refine_ls_number_reflns         23732
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1399P)^2^+106.3124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2325
_refine_ls_wR_factor_ref         0.2494
_reflns_number_gt                15975
_reflns_number_total             23732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401569n_si_002.cif
_cod_data_source_block           c21q_su2_s
_cod_database_code               4336563