A N-Heterocyclic Carbene-Stabilized Coinage Metal-Chalcogenide Framework with Tunable Optical Properties.
Polgar, Alexander M.; Weigend, Florian; Zhang, Angel; Stillman, Martin J.; Corrigan, John F.; Journal of the American Chemical Society 139 (2017) 14045–14048; doi:10.1021/jacs.7b09025

data_4131702
_publ_section_title
;
 A N-Heterocyclic Carbene-Stabilized Coinage Metal-Chalcogenide Framework
 with Tunable Optical Properties.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14045
_journal_page_last               14048
_journal_paper_doi               10.1021/jacs.7b09025
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C108 H144 Au8 N8 S4'
_chemical_formula_weight         3258.28
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.389(5)
_cell_length_b                   18.389(5)
_cell_length_c                   16.455(4)
_cell_measurement_reflns_used    9658
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.77
_cell_volume                     5564(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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            134993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.822
_diffrn_reflns_theta_min         2.475
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    10.625
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.5588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_description       prism
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.128
_refine_diff_density_max         4.979
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details
;
 Flack x determined using 4840 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.005(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         14921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0403P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                11587
_reflns_number_total             14921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b09025_si_002.cif
_cod_data_source_block           b17273_3a
_cod_original_cell_volume        5565(3)
_cod_database_code               4131702
_shelx_estimated_absorpt_t_min   0.248
_shelx_estimated_absorpt_t_max   0.343
_shelxl_version_number           2013-4
_shelx_res_checksum              13670
_shelx_hkl_checksum              90429