(S<i>S</i>*,1<i>S</i>*,2<i>R</i>*)-1-(Hydroxymethyl)-2-(<i>p</i>-tolylsulfinyl)ferrocene
Robinson, P. D.; Hua, D. H.; Lagneau, N. M.; Chen, J.; Acta Crystallographica Section C 52 (1996) 2757–2760; doi:10.1107/S0108270196010165

data_2005619
_publ_section_title
(S<i>S</i>*,1<i>S</i>*,2<i>R</i>*)-1-(Hydroxymethyl)-2-(<i>p</i>-tolylsulfinyl)ferrocene
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2757
_journal_page_last               2760
_journal_paper_doi               10.1107/S0108270196010165
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe (C13 H13 O2 S) (C5 H5)]'
_chemical_formula_sum            'C18 H18 Fe O2 S'
_chemical_formula_weight         354.25
_chemical_name_systematic
;
(SS*,1S*,2R*)-1-(Hydroxymethyl)-2-(p-toluenesulfinyl)ferrocene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.173(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.9286(16)
_cell_length_b                   9.7444(14)
_cell_length_c                   20.756(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      8.48
_cell_measurement_theta_min      7.52
_cell_volume                     1601.1(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    'ORTEP (Johnson, 1965)'
_computing_publication_material  'TEXSAN FINISH, PLATON (Spek, 1990)'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-5S diffractometer'
_diffrn_measurement_method
'\w scans (rate 3\% min^-1^ in \w, 3 reps maximum)'
_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  0.054
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3240
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type
;
empirical, \y-scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.4695(5)
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    'H atoms riding (C-H 0.95 \%A), H2 refxyz'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1541
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.001
_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         0.047
_reflns_number_observed          1541
_reflns_number_total             3010
_reflns_observed_criterion       '[I > 1.5\s(I)]'
_cod_data_source_file            fg1218.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_original_cell_volume        1601.2(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005619