Crystal structure of rac-2-(methylthio)propanoylferrocene, C14H16FeOS
Danijela Ilic; Volker Kahlenberg; Gerhard Laus; Smiljka Milisavljevic; Rastko D. Vukicevic; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 711–; doi:

data_8102595
_publ_section_title
;
 Crystal structure of rac-2-(methylthio)propanoylferrocene, C14H16FeOS
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              711
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C14 H16 Fe O S'
_chemical_formula_sum            'C14 H16 Fe O S'
_chemical_formula_weight         288.18
_chemical_name_systematic
;
<i>rac</i>-2-(methylthio)propanoylferrocene, 
C~14~H~16~FeOS
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 103.151(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6757(9)
_cell_length_b                   5.7043(5)
_cell_length_c                   18.0618(11)
_cell_measurement_reflns_used    4693
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.2164
_cell_measurement_theta_min      3.5716
_cell_volume                     1271.73(17)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.38 (release 14-04-2009 CrysAlis171 .NET)
        (compiled Apr 14 2009,16:19:46)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.38 (release 14-04-2009 CrysAlis171 .NET)
        (compiled Apr 14 2009,16:19:46)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.38 (release 14-04-2009 CrysAlis171 .NET)
        (compiled Apr 14 2009,16:19:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3822
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0361285925
_diffrn_orient_matrix_UB_12      0.1580371862
_diffrn_orient_matrix_UB_13      0.0706249748
_diffrn_orient_matrix_UB_21      -0.0838294309
_diffrn_orient_matrix_UB_22      0.1863321939
_diffrn_orient_matrix_UB_23      -0.0370536673
_diffrn_orient_matrix_UB_31      -0.0853209876
_diffrn_orient_matrix_UB_32      -0.1161656186
_diffrn_orient_matrix_UB_33      0.0369449403
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11551
_diffrn_reflns_theta_full        67.23
_diffrn_reflns_theta_max         67.23
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    10.865
_exptl_absorpt_correction_T_max  0.6503
_exptl_absorpt_correction_T_min  0.1750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.38 (release 14-04-2009 CrysAlis171 .NET)
        (compiled Apr 14 2009,16:19:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                1948
_reflns_number_total             2266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2819.cff
_cod_data_source_block           rv_ibk_05_2b
_cod_original_cell_volume        1271.73(16)
_cod_database_code               8102595