Triphenylstannylferrocene and 1,1'-bis(triphenylstannyl)ferrocene
Yamin, B.M.; Fun, H.-K.; Yip, B.-C.; Shawkataly, O.B.; Teoh, S.-G.; Acta Crystallographica Section C 50 (1994) 1551–1555; doi:10.1107/S0108270194002490

data_2010112
_publ_section_title
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 Triphenylstannylferrocene and 1,1'-bis(triphenylstannyl)ferrocene
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1551
_journal_page_last               1555
_journal_paper_doi               10.1107/S0108270194002490
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C46 H38 Fe1 Sn2'
_chemical_formula_sum            'C46 H38 Fe Sn2'
_chemical_formula_weight         884.0
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           SHELXTL/PC
_cell_angle_alpha                85.86(2)
_cell_angle_beta                 81.56(2)
_cell_angle_gamma                84.59(2)
_cell_formula_units_Z            2
_cell_length_a                   10.860(2)
_cell_length_b                   11.497(3)
_cell_length_c                   15.868(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      7.5
_cell_volume                     1947.6(7)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9471
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       'parallelepiped shaped'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.29
_refine_diff_density_min         -0.97
_refine_ls_goodness_of_fit_obs   1.05
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     594
_refine_ls_number_reflns         6965
_refine_ls_R_factor_obs          0.0289
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0273
_reflns_number_observed          6965
_reflns_number_total             8999
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            li1082.cif
_cod_data_source_block           li1082_structure_2_of_2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)]' 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^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C46 H38 Fe1 Sn2'
_cod_database_code               2010112