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_7704963
_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 Au Cl10 N3 Tl'
_chemical_formula_sum            'C18 H15 Au Cl10 N3 Tl'
_chemical_formula_weight         1029.17
_chemical_name_systematic        rd36mn49
_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   mixed
_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             2020-05-05T19:47:19-00:00
_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                86.361(5)
_cell_angle_beta                 87.662(5)
_cell_angle_gamma                73.880(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8906(14)
_cell_length_b                   10.6441(15)
_cell_length_c                   13.108(2)
_cell_measurement_reflns_used    7044
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      3.31
_cell_measurement_wavelength     0.71073
_cell_volume                     1322.6(3)
_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      105(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.1112
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26098
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.894
_diffrn_reflns_theta_min         3.024
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.649
_exptl_absorpt_correction_T_max  0.3416
_exptl_absorpt_correction_T_min  0.0651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
        wR2(int) was 0.1483 before and 0.1013 after correction.
        The Ratio of minimum to maximum transmission is 0.1906.
        The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             948
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.607
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.098
_refine_diff_density_max         3.464
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0529P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0
_reflns_number_gt                4332
_reflns_number_total             6265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01902j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7704963--7704965.cif.'
_cod_original_cell_volume        1322.7(3)
_cod_database_code               7704963