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_4074322
_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         'C18 H26 N2 O3 S, 0.5 H2O'
_chemical_formula_sum            'C18 H27 N2 O3.5 S'
_chemical_formula_weight         359.48
_chemical_name_systematic
; 
1-(2,6-Diisopropylphenyl)-3-(3-sulfonatopropyl)imidazolium hemihydrate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.124(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.380(4)
_cell_length_b                   8.1346(12)
_cell_length_c                   17.813(3)
_cell_measurement_reflns_used    3225
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.49
_cell_volume                     3690.1(10)
_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 0.997
_diffrn_measured_fraction_theta_max 0.957
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11461
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00029(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.8882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                3069
_reflns_number_total             4379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060552bsi20060623_083929.cif
_cod_data_source_block           KHS6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        3690.2(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C18 H27 N2 O3.50 S'
_cod_database_code               4074322