A new approach to the synthesis of trinuclear gold(i) imidazolate complexes and their silver(i)-induced photoluminescence behavior.
Ruiz, Javier; Sol, Daniel; Mateo, María A; Vivanco, Marilín; Badía-Laiño, Rosana; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6561–6565; doi:10.1039/d0dt01246g

data_7704115
_publ_section_title
;
 A new approach to the synthesis of trinuclear gold(i) imidazolate
 complexes and their silver(i)-induced photoluminescence behavior.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6561
_journal_page_last               6565
_journal_paper_doi               10.1039/d0dt01246g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 H15 Au3 N6'
_chemical_formula_sum            'C12 H15 Au3 N6'
_chemical_formula_weight         834.2
_chemical_name_common            DS-423
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2017-02-08T11:22:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.1130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.8780(5)
_cell_length_b                   7.8195(2)
_cell_length_c                   20.0027(5)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.59
_cell_measurement_theta_min      2.79
_cell_measurement_wavelength     0.71073
_cell_volume                     3101.13(14)
_computing_cell_refinement       'SAINT V8.37A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      -0.010155
_diffrn_orient_matrix_UB_12      -0.053251
_diffrn_orient_matrix_UB_13      0.043601
_diffrn_orient_matrix_UB_21      -0.00463
_diffrn_orient_matrix_UB_22      -0.11422
_diffrn_orient_matrix_UB_23      -0.022343
_diffrn_orient_matrix_UB_31      0.049186
_diffrn_orient_matrix_UB_32      -0.021746
_diffrn_orient_matrix_UB_33      0.010585
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.097
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77069
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.639
_diffrn_reflns_theta_min         2.042
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.316
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.112
_refine_diff_density_min         -2.229
_refine_diff_density_rms         0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     385
_refine_ls_number_reflns         11278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0062P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.067
_reflns_Friedel_coverage         0
_reflns_number_gt                8254
_reflns_number_total             11278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01246g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7704114--7704117.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704115
_shelx_estimated_absorpt_t_min   0.132
_shelx_estimated_absorpt_t_max   0.601
_shelx_res_checksum              92603