Redetermination of (η^4^-<i>s-cis</i>-1,3-butadiene)tricarbonyliron(0)
Reiss, Guido J.; Acta Crystallographica Section E 66 (2010) m1369–; doi:10.1107/S1600536810039218

data_2227821
_publ_section_title
;
 Redetermination of
 (\h^4^-<i>s-cis</i>-1,3-butadiene)tricarbonyliron(0)
;
_journal_coeditor_code           NC2198
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1369
_journal_paper_doi               10.1107/S1600536810039218
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C4 H6) (C O)3]'
_chemical_formula_moiety         'C7 H6 Fe O3'
_chemical_formula_sum            'C7 H6 Fe O3'
_chemical_formula_weight         193.97
_chemical_name_systematic
;
(\h^4^-<i>s-cis</i>-1,3-butadiene)tricarbonyliron(0)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_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                   11.4323(6)
_cell_length_b                   10.9146(6)
_cell_length_c                   6.1664(4)
_cell_measurement_reflns_used    10152
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      31.0976
_cell_measurement_theta_min      3.2957
_cell_volume                     769.44(8)
_computing_cell_refinement
;
<i>CrysAlisPro</i> (Oxford Diffraction, 2009)
;
_computing_data_collection
;
<i>CrysAlisPro</i> (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
<i>CrysAlis ro</i> (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0070
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13021
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.909
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0149
_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^)+(0.02P)^2^+0.3P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                1131
_reflns_number_total             1177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2198.cif
_cod_data_source_block           I
_cod_database_code               2227821
_cod_database_fobs_code          2227821