Synthesis and Characterization of Water-Soluble Silver and Palladium Imidazol-2-ylidene Complexes with Noncoordinating Anionic Substituents
Moore, Lucas R.; Cooks, Sheritta M.; Anderson, Matthew S.; Schanz, Hans-Jörg; Griffin, Scott T.; Rogers, Robin D.; Kirk, Marion C.; Shaughnessy, Kevin H.; Organometallics 25 (2006) 5151–; doi:10.1021/om060552b

data_4074324
_publ_section_title
;
 Synthesis and Characterization of Water-Soluble Silver and Palladium
 Imidazol-2-ylidene Complexes with Noncoordinating Anionic Substituents
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5151
_journal_paper_doi               10.1021/om060552b
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C40 H62 Ag N4 Na O8 S4, 2(C2 H6 O S)'
_chemical_formula_sum            'C44 H74 Ag N4 Na O10 S6'
_chemical_formula_weight         1142.29
_chemical_name_systematic
; 
Bis(1-(2,6-Diisopropylphenyl)-3-(3-sulfonatopropyl)imidazol-2-ylidene) =
silver sodium salt  
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.3700(10)
_cell_angle_beta                 103.9960(10)
_cell_angle_gamma                98.9130(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5852(10)
_cell_length_b                   12.9823(10)
_cell_length_c                   18.9730(15)
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.29
_cell_volume                     2836.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28527
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Amber
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Petal
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.754
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     607
_refine_ls_number_reflns         13564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+4.2880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                11647
_reflns_number_total             13564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060552bsi20060623_083929.cif
_cod_data_source_block           KHS13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Sphere' changed
to 'sphere' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074324