The synthesis of water soluble decalin-based thiols and S-nitrosothiols–model systems for studying the reactions of nitric oxide with protein thiols.
Spivey, Alan C.; Colley, Jacqueline; Sprigens, Lindsey; Hancock, Susan M.; Cameron, D. Stuart; Chigboh, Kordi I.; Veitch, Gemma; Frampton, Christopher S.; Adams, Harry; Organic & biomolecular chemistry 3 (2005) 1942–1952; doi:10.1039/b503758a

data_7150164
_publ_section_title
;
 The synthesis of water soluble decalin-based thiols and
 S-nitrosothiols--model systems for studying the reactions of nitric
 oxide with protein thiols.
;
_journal_issue                   10
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1942
_journal_page_last               1952
_journal_paper_doi               10.1039/b503758a
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C14 H22 O5 S'
_chemical_formula_weight         302.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.400(8)
_cell_angle_beta                 105.284(9)
_cell_angle_gamma                92.286(9)
_cell_formula_units_Z            2
_cell_length_a                   6.8076(9)
_cell_length_b                   9.3008(12)
_cell_length_c                   12.2010(18)
_cell_measurement_reflns_used    4343
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.74
_cell_volume                     738.62(18)
_computing_cell_refinement       'SMART V5.060/SAINT V6.02a (Bruker AXS, 1999)'
_computing_data_collection       'SMART V5.060 (Bruker AXS, 1999)'
_computing_data_reduction        'SAINT V6.02a (Bruker AXS, 1997)'
_computing_molecular_graphics    'SHELXTL V5.10 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.10 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL V5.10 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL V5.10 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker AXS 1K CCD area detector'
_diffrn_measurement_method       'narrow frame \w 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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6317
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
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_refine_ls_number_parameters     188
_refine_ls_number_reflns         2987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                2426
_reflns_number_total             2987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503758a.txt
_cod_data_source_block           csf94s
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        738.62(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150164