A homoleptic, all-alkynyl-stabilized highly luminescent Au8Ag8 cluster with a single crystal X-ray structure.
Zhang, Rui; Zhao, Chongyang; Li, Xiumin; Zhang, Zongyao; Ai, Xicheng; Chen, Hui; Cao, Rui; Dalton transactions (Cambridge, England : 2003) 45 (2016) 12772–12778; doi:10.1039/c6dt02187e

data_7039935
_publ_section_title
;
 A homoleptic, all-alkynyl-stabilized highly luminescent Au8Ag8 cluster
 with a single crystal X-ray structure.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12772
_journal_page_last               12778
_journal_paper_doi               10.1039/c6dt02187e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C257 H338 Ag8 Au8 Cl2'
_chemical_formula_weight         5936.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-11 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.761(4)
_cell_length_b                   39.030(8)
_cell_length_c                   32.261(7)
_cell_measurement_reflns_used    65335
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4852
_cell_measurement_theta_min      0.8193
_cell_volume                     26119(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            198381
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         0.819
_exptl_absorpt_coefficient_mu    5.124
_exptl_absorpt_correction_T_max  0.7837
_exptl_absorpt_correction_T_min  0.4762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       plate
_exptl_crystal_F_000             11688
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.947
_refine_diff_density_min         -3.606
_refine_diff_density_rms         0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2622
_refine_ls_number_reflns         59580
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+162.5817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                51670
_reflns_number_total             59580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02187e2.cif
_cod_data_source_block           zrAu8Ag8s
_cod_depositor_comments
'Adding full bibliography for 7039935--7039936.cif.'
_cod_database_code               7039935
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.476
_shelx_estimated_absorpt_t_max   0.784
_shelx_res_checksum              94674