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_4131700
_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 Ag4 Au4 N8 S4'
_chemical_formula_weight         2901.89
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.4029(19)
_cell_length_b                   18.4029(19)
_cell_length_c                   16.434(3)
_cell_measurement_reflns_used    9231
_cell_measurement_temperature    110
_cell_measurement_theta_max      32.54
_cell_measurement_theta_min      2.48
_cell_volume                     5565.6(13)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48112
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.528
_diffrn_reflns_theta_min         2.768
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.061
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       Block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.325
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 4332 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0045(19)
_refine_ls_extinction_coef       0.00005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.717
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         10074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.717
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0482
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                9520
_reflns_number_total             10074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b09025_si_002.cif
_cod_data_source_block           b17116tetra_2a
_cod_original_cell_volume        5565.5(15)
_cod_database_code               4131700
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.235
_shelx_estimated_absorpt_t_max   0.243
_shelx_res_checksum              85887
_shelx_hkl_checksum              9559