Preparation and luminescence properties of a M<sub>16</sub> heterometallic coinage metal chalcogenide cluster.
Polgar, Alexander M.; Franzke, Yannick J.; Lebedkin, Sergei; Weigend, Florian; Corrigan, John F.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 593–597; doi:10.1039/c9dt02669j

data_7702989
_publ_section_title
;
 Preparation and luminescence properties of a M<sub>16</sub>
 heterometallic coinage metal chalcogenide cluster.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              593
_journal_page_last               597
_journal_paper_doi               10.1039/c9dt02669j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C174 H240 Au6 Cu10 N12 O3 S8'
_chemical_formula_weight         4621.44
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-12-03 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
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_cell_length_c                   52.375(2)
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_cell_measurement_temperature    110
_cell_measurement_theta_max      64.27
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_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
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_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            118487
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
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_diffrn_reflns_theta_max         65.616
_diffrn_reflns_theta_min         3.083
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    8.285
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       prism
_exptl_crystal_F_000             13704
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.878
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_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7124
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+208.0115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5050
_reflns_number_total             7124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02669j2.cif
_cod_data_source_block           n17097_sq
_cod_depositor_comments          'Adding full bibliography for 7702989.cif.'
_cod_original_cell_volume        37271(3)
_cod_database_code               7702989
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.452
_shelx_estimated_absorpt_t_max   0.561
_shelx_res_checksum              24379
_shelx_fab_checksum              36234