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_7039936
_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            'C34 H36 Au P'
_chemical_formula_weight         672.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-12 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                80.454(2)
_cell_angle_beta                 83.007(2)
_cell_angle_gamma                69.185(2)
_cell_formula_units_Z            4
_cell_length_a                   9.2356(6)
_cell_length_b                   12.7366(8)
_cell_length_c                   28.0258(19)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.22
_cell_volume                     3031.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26988
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_min         2.118
_exptl_absorpt_coefficient_mu    4.924
_exptl_absorpt_correction_T_max  0.439
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         5.115
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         12173
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+39.9359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10057
_reflns_number_total             12173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02187e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7039935--7039936.cif.'
_cod_database_code               7039936
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.320
_shelx_estimated_absorpt_t_max   0.439
_shelx_res_checksum              18879