Hang-gliding with Ferrocenes: Unusual Coordination Chemistry of 1,1‘-Bis(mesitylthio)ferrocene
Gibson, Vernon C.; Long, Nicholas J.; White, Andrew J. P.; Williams, Charlotte K.; Williams, David J.; Organometallics 19 (2000) 4425–; doi:10.1021/om0004388

data_4077546
_publ_section_title
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 Hang-gliding with Ferrocenes:&#x00A0; Unusual Coordination Chemistry of
 1,1&#x2018;-Bis(mesitylthio)ferrocene
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_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4425
_journal_paper_doi               10.1021/om0004388
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C28 H28 Cl2 Fe Pt S2'
_chemical_formula_weight         750.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4923(8)
_cell_length_b                   20.6369(10)
_cell_length_c                   10.0889(12)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      8.60
_cell_volume                     2600.9(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2235
_diffrn_reflns_theta_max         63.98
_diffrn_reflns_theta_min         4.28
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.894
_exptl_absorpt_correction_T_max  0.1996
_exptl_absorpt_correction_T_min  0.0937
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            'Pale orange'
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_description       rhombs
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_obs          0.0328
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.8278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0789
_refine_ls_wR_factor_obs         0.0734
_reflns_number_observed          1942
_reflns_number_total             2235
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om0004388.cif
_cod_data_source_block           NL9910
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.8278P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.8278P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C28 H28 S2 Cl2 Fe Pt'
_cod_database_code               4077546