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_7704965
_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 F10 N3'
_chemical_formula_sum            'C18 H15 Ag Au F10 N3'
_chemical_formula_weight         768.17
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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             2020-05-05T16:06:50-00:00
_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                90
_cell_angle_beta                 109.049(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.744(3)
_cell_length_b                   8.6609(10)
_cell_length_c                   20.843(3)
_cell_measurement_reflns_used    3255
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      3.07
_cell_measurement_wavelength     0.71073
_cell_volume                     4051.5(9)
_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      101(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_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  0.2373
_diffrn_reflns_av_unetI/netI     0.1285
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27708
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.835
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.303
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4688
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
        wR2(int) was 0.1374 before and 0.0777 after correction.
        The Ratio of minimum to maximum transmission is 0.6289.
        The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2880
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.709
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4143
_refine_ls_number_restraints     301
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0192P)^2^+14.8239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0
_reflns_number_gt                2645
_reflns_number_total             4143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01902j2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7704963--7704965.cif.'
_cod_original_cell_volume        4051.5(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7704965
_shelx_estimated_absorpt_t_min   0.067
_shelx_estimated_absorpt_t_max   0.631