"Quick-Silver" from a Systematic Study of Highly Luminescent, Two-Coordinate, d<sup>10</sup> Coinage Metal Complexes.
Hamze, Rasha; Shi, Shuyang; Kapper, Savannah C.; Muthiah Ravinson, Daniel Sylvinson; Estergreen, Laura; Jung, Moon-Chul; Tadle, Abegail C.; Haiges, Ralf; Djurovich, Peter I.; Peltier, Jesse L.; Jazzar, Rodolphe; Bertrand, Guy; Bradforth, Stephen E.; Thompson, Mark E.; Journal of the American Chemical Society 141 (2019) 8616–8626; doi:10.1021/jacs.9b03657

data_4127272
_publ_section_title
;
 &quot;Quick-Silver&quot; from a Systematic Study of Highly Luminescent,
 Two-Coordinate, d<sup>10</sup> Coinage Metal Complexes.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8616
_journal_page_last               8626
_journal_paper_doi               10.1021/jacs.9b03657
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C39 H51 Ag N2'
_chemical_formula_sum            'C39 H51 Ag N2'
_chemical_formula_weight         655.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90.261(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.786(2)
_cell_length_b                   18.799(5)
_cell_length_c                   18.955(5)
_cell_measurement_reflns_used    9540
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.2608
_cell_measurement_theta_min      2.3462
_cell_volume                     3487.1(15)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS, 2017)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'SHELXTL XL 2016/6 (Bruker AXS, 2016)'
_computing_structure_refinement  'SHELXTL XL 2016/6 (Bruker AXS, 2016)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50023
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.07
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.406
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         16003
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0333P)^2^+1.4422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                12683
_reflns_number_total             16003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b03657_si_003.cif
_cod_data_source_block           Rasha041018_1
_cod_depositor_comments
'Adding full bibliography for 4127272--4127276.cif.'
_cod_database_code               4127272
_shelx_res_checksum              33052
_shelx_hkl_checksum              94027