"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_4127273
_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 ad
_chemical_formula_moiety         'C27 H43 Ag Cl N'
_chemical_formula_sum            'C27 H43 Ag Cl N'
_chemical_formula_weight         524.94
_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                 93.909(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.170(2)
_cell_length_b                   15.012(3)
_cell_length_c                   9.662(2)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.6476
_cell_measurement_theta_min      2.5110
_cell_volume                     1327.0(5)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0570
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30422
_diffrn_reflns_theta_full        30.84
_diffrn_reflns_theta_max         30.84
_diffrn_reflns_theta_min         2.11
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.613
_refine_ls_abs_structure_details
;

Flack x determined using 3392 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         8044
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.0151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                7538
_reflns_number_total             8044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b03657_si_002.cif
_cod_data_source_block           Rasha041018
_cod_depositor_comments
'Adding full bibliography for 4127272--4127276.cif.'
_cod_database_code               4127273
_shelx_res_checksum              27780
_shelx_hkl_checksum              14485