Ru-Ag and Ru-Au dicarbene complexes from an abnormal carbene ruthenium system.
Bitzer, Mario J.; Pöthig, Alexander; Jandl, Christian; Kühn, Fritz E; Baratta, Walter; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11686–11689; doi:10.1039/c5dt01914a

data_7035283
_publ_section_title
;
 Ru-Ag and Ru-Au dicarbene complexes from an abnormal carbene ruthenium
 system.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11686
_journal_page_last               11689
_journal_paper_doi               10.1039/c5dt01914a
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C52 H52 Au Cl N4 O2 P2 Ru'
_chemical_formula_sum            'C52 H52 Au Cl N4 O2 P2 Ru'
_chemical_formula_weight         1160.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-05-20 deposited with the CCDC.
2015-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.963(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5689(8)
_cell_length_b                   16.4932(9)
_cell_length_c                   19.4827(10)
_cell_measurement_reflns_used    9583
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.5977
_cell_measurement_theta_min      2.3378
_cell_volume                     5004.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            79515
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    3.390
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.194
_platon_squeeze_details
;
The unit cell contains 2 molecules of solvent on a special position 
which were treated as a diffuse contribution to the overall scattering
withoutspecific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.043
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0372P)^2^] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                7673
_reflns_number_total             10030
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            c5dt01914a2.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
'Adding full bibliography for 7035282--7035283.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7035283