[Dicarbonyl(η^5^-cyclopentadienyl)iron(II)]-μ~2~-1,3-propanediyl-[dicarbonyl(η^5^-cyclopentadienyl)ruthenium(II)]
Friedrich, Holger B.; Howie, R. Alan; Onani, Martin O.; Acta Crystallographica Section E 59 (2003) m145–m147; doi:10.1107/S1600536803004732

data_2202024
_publ_section_title
'[Dicarbonyl(\h^5^-cyclopentadienyl)iron(II)]-\m~2~-1,3-propanediyl-[dicarbonyl(\h^5^-cyclopentadienyl)ruthenium(II)]'
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m145
_journal_page_last               m147
_journal_paper_doi               10.1107/S1600536803004732
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ru Fe (C3 H6) (C5 H5)2 (C O)4]'
_chemical_formula_moiety         'C17 H16 Fe O4 Ru'
_chemical_formula_sum            'C17 H16 Fe O4 Ru'
_chemical_formula_weight         441.22
_chemical_name_systematic
;
[Dicarbonyl](eta-5-cyclopentadienyl)iron(II)]-mu-2-1,3-propandiyl-
[dicarbonyl](eta-5-cyclopentadienyl)ruthenium(II)]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.834(3)
_cell_length_b                   11.358(4)
_cell_length_c                   21.303(9)
_cell_measurement_reflns_used    15516
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.71
_cell_measurement_theta_min      4.07
_cell_volume                     1653.6(12)
_computing_cell_refinement       CrysAlisCCD
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2001)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur 2 CCD area-detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15516
_diffrn_reflns_theta_full        31.71
_diffrn_reflns_theta_max         31.71
_diffrn_reflns_theta_min         4.07
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.814
_refine_ls_abs_structure_details 'Flack (1983), 2204 Friedel pairs'
_refine_ls_abs_structure_Flack   0.040(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.3168P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                5017
_reflns_number_total             5254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6042.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 
;
_cod_database_code               2202024
_cod_database_fobs_code          2202024