Luminescence properties and optimized structural conformations of the S~0~, S~1~ and T~1~ states of a tetranuclear formamidinate complex based on Au^I^ and Ag^I^ metal ions
Hsu, Wayne; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619008581

data_2021683
_publ_section_title
;
 Luminescence properties and optimized structural conformations of the
 S~0~, S~1~ and T~1~ states of a tetranuclear formamidinate complex based
 on Au^I^ and Ag^I^ metal ions
;
_journal_coeditor_code           QS3083
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619008581
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ag Au (C11 H9 N4)2]'
_chemical_formula_moiety         'C22 H18 Ag Au N8'
_chemical_formula_sum            'C22 H18 Ag Au N8'
_chemical_formula_weight         699.28
_chemical_name_systematic
Tetrakis[\m-<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)formamidinato]digold(I)disilver(I)
_space_group_crystal_system      tetragonal
_space_group_IT_number           118
_space_group_name_Hall           'P -4 -2n'
_space_group_name_H-M_alt        'P -4 n 2'
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.5350(4)
_cell_length_b                   16.5350(4)
_cell_length_c                   18.1127(4)
_cell_measurement_reflns_used    9407
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.85
_cell_volume                     4952.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
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SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23337
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         1.668
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.733
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       plate
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.763
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1780 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.070(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+5.3324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                4918
_reflns_number_total             5627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3083sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4952.1(3)
_cod_database_code               2021683
_shelx_estimated_absorpt_t_min   0.202
_shelx_estimated_absorpt_t_max   0.346
_shelx_hkl_checksum              66280
_shelx_res_checksum              44280
_shelx_fab_checksum              69150
_cod_database_fobs_code 2021683