Sulfonated Water-Soluble N-Heterocyclic Carbene Silver(I) Complexes: Behavior in Aqueous Medium and as NHC-Transfer Agents to Platinum(II)
Baquero, Edwin A.; Silbestri, Gustavo F.; Gómez-Sal, Pilar; Flores, Juan C.; de Jesús, Ernesto; Organometallics 32 (2013) 2814–; doi:10.1021/om400228s

data_4080830
_publ_section_title
;
 Sulfonated Water-Soluble N-Heterocyclic Carbene Silver(I) Complexes:
 Behavior in Aqueous Medium and as NHC-Transfer Agents to Platinum(II)
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2814
_journal_paper_doi               10.1021/om400228s
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_sum            'C64 H98 Ag N4 Na3 O17.5 S9'
_chemical_formula_weight         1668.84
_chemical_name_common            Na[Ag(NHC)2].5dmso.2H2O
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2010.9-1'
_cell_angle_alpha                90
_cell_angle_beta                 93.662(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.864(2)
_cell_length_b                   14.9797(19)
_cell_length_c                   24.108(2)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      20.9133
_cell_measurement_theta_min      2.7613
_cell_volume                     7879.6(14)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34390
_diffrn_reflns_theta_full        20.91
_diffrn_reflns_theta_max         20.91
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.952
_refine_diff_density_min         -2.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         8022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1885P)^2^+105.8561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2540
_refine_ls_wR_factor_ref         0.3027
_reflns_number_gt                6369
_reflns_number_total             8022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400228s_si_002.cif
_cod_data_source_block           2e.5dmso.H2O
_cod_original_cell_volume        7879.6(15)
_cod_original_formula_sum        'C64 H98 Ag N4 Na3 O17.50 S9'
_cod_database_code               4080830