Dicarbonyl(η^5^-1-carboxycyclopentadienyl)methyliron(II)
Bala, Muhammad D.; Munyaneza, Apollinaire; Coville, Neil J.; Acta Crystallographica Section E 61 (2005) m2124–m2126; doi:10.1107/S1600536805030473

data_2207014
_publ_section_title
;
 Dicarbonyl(\h^5^-1-carboxycyclopentadienyl)methyliron(II)
;
_journal_coeditor_code           LH6507
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2124
_journal_page_last               m2126
_journal_paper_doi               10.1107/S1600536805030473
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe (C H3) (C6 H5 O2) (C O)2]'
_chemical_formula_moiety         'C9 H8 Fe O4'
_chemical_formula_sum            'C9 H8 Fe O4'
_chemical_formula_weight         236.00
_chemical_name_systematic
;
Dicarbonyl(\h^5^-1-carboxycyclopentadienyl)methyliron(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.661(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6183(15)
_cell_length_b                   10.714(2)
_cell_length_c                   12.039(2)
_cell_measurement_reflns_used    830
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.203
_cell_measurement_theta_min      2.589
_cell_volume                     946.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL and ORTEP-3 (Farrugia, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6617
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.1317P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                1978
_reflns_number_total             2276
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6507.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207014
_cod_database_fobs_code          2207014