(<i>RS</i>)-Tricarbonyl(η^4^-1,3-diacetoxy-5,5-dimethylcyclohexa-1,3-diene)iron(0)
Romanski, Steffen; Neudörfl, Jörg-M.; Schmalz, Hans-Günther; Acta Crystallographica Section E 67 (2011) m1530–; doi:10.1107/S1600536811041298

data_2232439
_publ_section_title
;
 (<i>RS</i>)-Tricarbonyl(\h^4^-1,3-diacetoxy-5,5-dimethylcyclohexa-1,3-diene)iron(0)
;
_journal_coeditor_code           RK2295
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1530
_journal_paper_doi               10.1107/S1600536811041298
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (C12 H16 O4) (C O)3]'
_chemical_formula_moiety         'C15 H16 Fe O7'
_chemical_formula_sum            'C15 H16 Fe O7'
_chemical_formula_weight         364.13
_chemical_name_systematic
;
(<i>RS</i>)-Tricarbonyl(\h^4^-1,3-diacetoxy-5,5-dimethylcyclohexa-1,3-
diene)iron(0)
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.739(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9977(6)
_cell_length_b                   11.9586(5)
_cell_length_c                   13.0364(5)
_cell_measurement_reflns_used    15588
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.96
_cell_volume                     1623.63(13)
_computing_cell_refinement       '<i>DENZO</i> (Otwinowski & Minor, 1997)'
_computing_data_collection       '<i>COLLECT</i> (Hooft, 1998)'
_computing_data_reduction        '<i>DENZO</i> (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>SCHAKAL99</i> (Keller, 1999)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15588
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>PLATON</i>; Spek, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .07
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.616
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.1094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                2814
_reflns_number_total             3538
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2295.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232439
_cod_database_fobs_code          2232439