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_4080832
_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            'C11 H20 Cl2 N2 Na2 O10 Pt S3'
_chemical_formula_weight         748.44
_chemical_name_common            Na[Pt(NHC)Cl2(dmso)].3H2O
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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           'APEX2 v2010.9-1'
_cell_angle_alpha                96.1470(10)
_cell_angle_beta                 93.5040(10)
_cell_angle_gamma                95.0300(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2265(2)
_cell_length_b                   10.4402(2)
_cell_length_c                   16.4703(4)
_cell_measurement_temperature    293.(2)
_cell_volume                     1397.47(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35550
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    5.508
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         7.466
_refine_diff_density_min         -6.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1482P)^2^+65.3091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2411
_refine_ls_wR_factor_ref         0.2560
_reflns_number_gt                4933
_reflns_number_total             5064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400228s_si_002.cif
_cod_data_source_block           4a
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C22 H40 Cl4 N4 Na4 O20 Pt2 S6'
_cod_original_formula_weight         1496.88
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1397.47(5)
_cod_database_code               4080832