Luminescent gold(I)-copper(I) clusters with unprecedented carbon-centered trigonal prismatic hexagold
Jian-Hua Jia; Jing-Xia Liang; Zhen Lei; Ze-Xing Cao; Quan-Ming Wang; Chem.Commun. 47 (2011) 4739–; doi:10.1039/c1cc10497g

data_7106268
_publ_contact_author_email       qmwang@xmu.edu.cn
_publ_contact_author_name        'Quan-Ming Wang'
_publ_section_title
;
 Luminescent gold(I)-copper(I) clusters with unprecedented carbon-centered
 trigonal prismatic hexagold
;
_journal_name_full               Chem.Commun.
_journal_page_first              4739
_journal_paper_doi               10.1039/c1cc10497g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C114 H108 Au6 B2 Cl2 F8 N6 O P6'
_chemical_formula_weight         3190.20
_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                85.8219(16)
_cell_angle_beta                 79.8495(14)
_cell_angle_gamma                87.0514(15)
_cell_formula_units_Z            4
_cell_length_a                   15.3693(2)
_cell_length_b                   26.7614(6)
_cell_length_c                   27.7995(5)
_cell_measurement_temperature    173(2)
_cell_volume                     11216.5(4)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_sigmaI/netI    0.2342
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            187271
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.89
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    8.016
_exptl_absorpt_correction_T_max  0.3264
_exptl_absorpt_correction_T_min  0.1714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             6088
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.773
_refine_diff_density_min         -2.241
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.791
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2459
_refine_ls_number_reflns         61813
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      0.795
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                22470
_reflns_number_total             61813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10497g.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106268