Triple-Decker [Cp*Fe(C~8~H~6~)Fe(C~8~H~7~)]
Alvarez-Larena, A.; Briansó, J. L.; Piniella, J. F.; Farran, J.; Manríquez, J. M.; Chávez, I.; Oelckers, B.; Molins, E.; Miravitlles, C.; Acta Crystallographica Section C 52 (1996) 2754–2757; doi:10.1107/S0108270196008037

data_2005663
_publ_contact_author
;
Angel Alvarez-Larena
Unidad de Cristalograf\'ia
Universidad Aut\'onoma de Barcelona
08193 Bellaterra
SPAIN
;
_publ_section_title
;
 Triple-Decker [Cp*Fe(C~8~H~6~)Fe(C~8~H~7~)]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2754
_journal_page_last               2757
_journal_paper_doi               10.1107/S0108270196008037
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe2 (C8 H7) (C10 H15) (C8 H6)]'
_chemical_formula_structural     'Fe2 (C10 H15) (C8 H6) (C8 H7)'
_chemical_formula_sum            'C26 H28 Fe2'
_chemical_formula_weight         452.18
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.03(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.216(1)
_cell_length_b                   14.366(2)
_cell_length_c                   12.837(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.92
_cell_measurement_theta_min      11.44
_cell_volume                     2067.1(6)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_computing_molecular_graphics
'ZORTEP (Zsolnai, 1995), PLUTON93 (Spek, 1993)'
_computing_publication_material
'PARST95 (Nardelli, 1995), PLATON92 (Spek, 1992)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w-2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3630
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type
'empirical \y scans (North, Philips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.971
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_obs          0.0350
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0580P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0916
_refine_ls_wR_factor_obs         0.0886
_reflns_number_observed          2626
_reflns_number_total             3630
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1233.cif
_cod_data_source_block           fefe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0580P)^2^] 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^)+(0.0580P)^2^]
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      'P 21/n'
_cod_database_code               2005663