(3a<i>S</i>,4<i>S</i>)-(+)-[μ-1(<i>O</i>,4,5,α-η):2(1,2,3,3a,7a-η)-5-benzylidene-6,7-dihydro-4(5<i>H</i>)-indenone]tricarbonyl-1κ^3^<i>C</i>-[2(η^5^)-cyclopentadienyl]diiron
Kempmann, Christoph; Grosser, Rolf; Schürmann, Markus; Preut, Hans; Eilbracht, Peter; Acta Crystallographica Section C 54 (1998) IUC9700033–; doi:10.1107/S0108270198099880

data_2006953
_publ_section_title
(3a<i>S</i>,4<i>S</i>)-(+)-[\m-1(<i>O</i>,4,5,\a-\h):2(1,2,3,3a,7a-\h)-5-benzylidene-6,7-dihydro-4(5<i>H</i>)-indenone]tricarbonyl-1\k^3^<i>C</i>-[2(\h^5^)-cyclopentadienyl]diiron
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9700033
_journal_paper_doi               10.1107/S0108270198099880
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Fe2 (C5 H5) (C16 H13 O) (C O)3]'
_chemical_formula_moiety         'C24 H18 Fe2 O4'
_chemical_formula_sum            'C24 H18 Fe2 O4'
_chemical_formula_weight         482.08
_chemical_melting_point          395
_chemical_name_systematic
;
 ?
;
_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'
_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                   7.4530(10)
_cell_length_b                   13.7890(10)
_cell_length_c                   20.497(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      15.63
_cell_measurement_theta_min      11.34
_cell_volume                     2106.5(4)
_computing_cell_refinement       'Nonius  MACH3 Argus'
_computing_data_collection       'Nonius  MACH3 Argus'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_publication_material
;
'SHELXL-93 (Sheldrick, 1993), PARST95 (Nardelli, 1995)'
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Nonius Mach3'
_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_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3565
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   'psi-scan (CORINC; Dr\"ager & Gattow, 1971)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.338
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.0167(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_obs          .0297
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.4033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0734
_refine_ls_wR_factor_obs         .0675
_reflns_number_observed          2787
_reflns_number_total             3357
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qa0027.cif
_cod_data_source_block           m105
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' 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^)+(0.0371P)^2^+0.4033P] 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^)+(0.0371P)^2^+0.4033P] 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               2006953
_cod_database_fobs_code          2006953