(S<i>R</i>,1<i>R</i>,2<i>S</i>)-1-(<i>tert</i>-Butylsulfinyl)2-(hydroxymethyl)ferrocene
Robinson, P. D.; Hua, D. H.; Lagneau, N. M.; Robben, P. M.; Meyers, C. Y.; Acta Crystallographica Section C 53 (1997) 445–447; doi:10.1107/S0108270196014916

data_2006056
_publ_section_title
(S<i>R</i>,1<i>R</i>,2<i>S</i>)-1-(<i>tert</i>-Butylsulfinyl)2-(hydroxymethyl)ferrocene
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              445
_journal_page_last               447
_journal_paper_doi               10.1107/S0108270196014916
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Fe (C5 H5) (C10 H15 O2 S)]'
_chemical_formula_sum            'C15 H20 Fe O2 S'
_chemical_formula_weight         320.24
_chemical_name_systematic
;
(SR,1R,2S)-1-(t-Butylsulfinyl)-2-(hydroxymethyl)ferrocene
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.4082(17)
_cell_length_b                   19.453(4)
_cell_length_c                   7.3882(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      11.5
_cell_volume                     1495.9(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN PROCESS  (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'TEXSAN ORTEP  (Johnson, 1965)'
_computing_publication_material  'TEXSAN FINISH; PLATON (Spek, 1990)'
_computing_structure_refinement  'TEXSAN LS '
_computing_structure_solution
'SHELXS86 (Sheldrick, 1985); DIRDIF (Beurskens, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC5S diffractometer'
_diffrn_measurement_method       '\w (rate 6\% min^-1^ in \w)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1565
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.14
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type
;
empirical (\y-scans; North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.4219(5)
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             672.0
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.26
_refine_ls_abs_structure_details
;
confirmed by refinement of the alternate
enantiomer which produced R = 0.045, wR = 0.045 and S = 1.43.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.17
_refine_ls_hydrogen_treatment
;
H atoms riding (C-H = 0.95 \%A), H2 coordinates refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1299
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          1299
_reflns_number_total             1565
_reflns_observed_criterion       '[I > \s(I)]'
_cod_data_source_file            fg1237.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-07

 Marking atoms 'Cg1' and 'Cg2' as dummy atoms.

 Antanas Vaitkus,
 2017-02-07

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006056