Triple-Decker Pentalene Complex of Iron and Cobalt
Miravitlles, C.; Molins, E.; Maniukiewicz, W.; Mas, M.; Manríquez, J. M.; Chávez, I.; Oelckers, B.; Alvarez-Larena, A.; Briansó, J. L.; Acta Crystallographica Section C 52 (1996) 3047–3049; doi:10.1107/S0108270196009961

data_2005705
_publ_section_title
;
 Triple-Decker Pentalene Complex of Iron and Cobalt
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3047
_journal_page_last               3049
_journal_paper_doi               10.1107/S0108270196009961
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Co Fe (C8 H7) (C10 H15) (C8 H6)]'
_chemical_formula_moiety         '(C10 H15) Co (C8 H6) Fe (C8 H7)'
_chemical_formula_sum            'C26 H28 Co Fe'
_chemical_formula_weight         455.29
_chemical_name_systematic
;[1(1,2,3,3a,6a-\h)-1,4-dihydropentalenyl]-\m-[1(1,2,3,3a,6a-\h):
2(3a,4,5,6,6a-\h)]pentalene-[2(\h^5^)-1,2,3,4,5-pentamethylcyclopentadienyl]-
cobaltiron
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.745(1)
_cell_length_b                   13.546(2)
_cell_length_c                   14.300(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      17.56
_cell_volume                     2081.4(5)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek,1995)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.1620
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3547
_diffrn_reflns_theta_max         30.39
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        7.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type
'empirical using \y scans (North, Phillips & Mathews 1968)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.328
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.978
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_hydrogen_treatment    'H atoms treated using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_obs          0.0335
_refine_ls_shift/esd_max         0.032
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0321P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0878
_refine_ls_wR_factor_obs         0.0644
_reflns_number_observed          1797
_reflns_number_total             3522
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1392.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

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

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 'calc w =
1/[\s^2^(Fo^2^)+(0.0321P)^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^)+(0.0321P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005705