Metallophilic Au(i)M(i) interactions (M = Tl, Ag) in heteronuclear complexes with 1,4,7-triazacyclononane: structural features and optical properties.
Donamaría, Rocío; Lippolis, Vito; López-de-Luzuriaga, José M; Monge, Miguel; Nieddu, Mattia; Olmos, M. Elena; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10983–10993; doi:10.1039/d0dt01902j

data_7704964
_publ_section_title
;
 Metallophilic Au(i)M(i) interactions (M = Tl, Ag) in heteronuclear
 complexes with 1,4,7-triazacyclononane: structural features and optical
 properties.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10983
_journal_page_last               10993
_journal_paper_doi               10.1039/d0dt01902j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C18 H15 Ag Au Cl10 N3'
_chemical_formula_sum            'C18 H15 Ag Au Cl10 N3'
_chemical_formula_weight         932.67
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-05-04T18:49:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-05-11 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                107.085(2)
_cell_angle_beta                 100.045(3)
_cell_angle_gamma                106.406(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9202(7)
_cell_length_b                   11.8246(8)
_cell_length_c                   13.9123(11)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      3.002
_cell_measurement_wavelength     0.71073
_cell_volume                     1291.47(17)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26368
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         3.002
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.482
_exptl_absorpt_correction_T_max  0.5586
_exptl_absorpt_correction_T_min  0.1583
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
        wR2(int) was 0.0975 before and 0.0702 after correction.
        The Ratio of minimum to maximum transmission is 0.2834.
        The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.00123(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+2.7536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0682
_reflns_Friedel_coverage         0
_reflns_number_gt                5298
_reflns_number_total             6159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01902j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7704963--7704965.cif.'
_cod_database_code               7704964
_shelx_estimated_absorpt_t_min   0.162
_shelx_estimated_absorpt_t_max   0.754