A Unique Family of Stable and Water-Soluble S-Nitrosothiol Complexes
Laura L. Perissinotti; Gregory Leitus; Linda Shimon; Dario Estrin; Fabio Doctorovich; Inorganic Chemistry 47 (2008) 4723–4733; doi:10.1021/ic7024999

data_4304893
_publ_section_title
;
A Unique Family of Stable and Water-Soluble S-Nitrosothiol Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4723
_journal_page_last               4733
_journal_paper_doi               10.1021/ic7024999
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C11 H13 Cl4 Ir K N3 O S'
_chemical_formula_weight         608.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.548(4)
_cell_length_b                   6.8190(14)
_cell_length_c                   18.261(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1973.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3895
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    7.624
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_correction_T_min  0.2082
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.103
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+17.1331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                1896
_reflns_number_total             2061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7024999-file001.cif
_cod_data_source_block           m592
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1973.8(7)
_cod_database_code               4304893