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_7106269
_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            'C115 H108 Au6 B4 Cl12 Cu2 F16 N6 P6'
_chemical_formula_weight         3841.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.3012(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7378(3)
_cell_length_b                   24.8385(7)
_cell_length_c                   16.3084(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6357.1(3)
_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 0.894
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            72151
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.67
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    7.623
_exptl_absorpt_correction_T_max  0.3407
_exptl_absorpt_correction_T_min  0.1700
_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            red
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             3660
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.022
_refine_diff_density_min         -2.505
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         17626
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                11678
_reflns_number_total             17626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10497g.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7106269