Dinuclear zwitterionic silver(i) and gold(i) complexes bearing 2,2-acetate-bridged bisimidazolylidene ligands.
Dominelli, Bruno; Roberts, Gerri M.; Jandl, Christian; Fischer, Pauline J.; Reich, Robert M.; Pöthig, Alexander; Correia, João D G; Kühn, Fritz E; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14036–14043; doi:10.1039/c9dt03035b

data_7701049
_publ_section_title
;
 Dinuclear zwitterionic silver(i) and gold(i) complexes bearing
 2,2-acetate-bridged bisimidazolylidene ligands.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14036
_journal_page_last               14043
_journal_paper_doi               10.1039/c9dt03035b
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C28 H38 Ag2 N8 O4, 2(C2 H6 O)'
_chemical_formula_sum            'C32 H50 Ag2 N8 O6'
_chemical_formula_weight         858.54
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-07-24 deposited with the CCDC.    2019-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                100.631(3)
_cell_angle_beta                 90.414(3)
_cell_angle_gamma                91.170(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2043(6)
_cell_length_b                   11.6334(7)
_cell_length_c                   12.2004(8)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.8001
_cell_measurement_theta_min      2.4832
_cell_volume                     1144.16(13)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19315
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.078
_platon_squeeze_details
;
The unit cell contains four additional molecules of ethanol disordered over
special positions which were treated as a diffuse contribution to the overall
scattering without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4051
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0229P)^2^+0.8185P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                3702
_reflns_number_total             4051
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9dt03035b2.cif
_cod_data_source_block           Ag2(Lb)2
_cod_depositor_comments
'Adding full bibliography for 7701048--7701051.cif.'
_cod_database_code               7701049
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              86217
_shelx_fab_checksum              71966