Tricarbonyl[η^4^-2-phenyl-4-(3-phenylallylidene)-4<i>H</i>-oxazol-5-one]iron(0)
Imhof, Wolfgang; Garms, Stefan; Acta Crystallographica Section E 61 (2005) m1413–m1415; doi:10.1107/S1600536805019483

data_2206139
_publ_section_title
Tricarbonyl[\h^4^-2-phenyl-4-(3-phenylallylidene)-4<i>H</i>-oxazol-5-one]iron(0)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1413
_journal_page_last               m1415
_journal_paper_doi               10.1107/S1600536805019483
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe (C18 H13 N O2) (C O)3]'
_chemical_formula_moiety         'C21 H13 Fe N O5'
_chemical_formula_sum            'C21 H13 Fe N O5'
_chemical_formula_weight         415.17
_chemical_name_systematic
;
Tricarbonyl[\h^4^-2-phenyl-4-(3-phenylallylidene)-4H-oxazol-5-onato]iron
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                71.20(3)
_cell_angle_beta                 88.61(4)
_cell_angle_gamma                69.86(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8352(4)
_cell_length_b                   10.0584(7)
_cell_length_c                   11.4944(8)
_cell_measurement_reflns_used    3311
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.88
_cell_volume                     903.5(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6679
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.459
_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     305
_refine_ls_number_reflns         4041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.1046P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                3311
_reflns_number_total             4041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6683.cif
_cod_data_source_block           2
_cod_database_code               2206139
_cod_database_fobs_code          2206139