Tricarbonyl[(2,3,6,7-η)-2,3-dimethylene-2,3-dihydrofuran]iron(0) at 120K
Boese, Roland; Roth, Wolfgang R.; Bläser, Dieter; Latz, Rüdiger; Bäumen, Anja; Acta Crystallographica Section C 55 (1999) IUC9800082–; doi:10.1107/S0108270199099989

data_2008111
_publ_section_title
;
 Tricarbonyl[(2,3,6,7-\h)-2,3-dimethylene-2,3-dihydrofuran]iron(0) at
 120K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800082
_journal_paper_doi               10.1107/S0108270199099989
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Fe (C6 H6 O1) (CO)3]'
_chemical_formula_moiety         'C9 H6 Fe O4'
_chemical_formula_sum            'C9 H6 Fe O4'
_chemical_formula_weight         233.99
_chemical_name_systematic
;
 Tricarbonyl(2,3,6,7-\h)-(2,3-diylidenfurane)-iron(0)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.866(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2502(16)
_cell_length_b                   6.5155(11)
_cell_length_c                   12.415(2)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     937.7(3)
_computing_cell_refinement       P3-VMS
_computing_data_collection       'P3-VMS (Siemens 1987)'
_computing_data_reduction        'XPLAT in P3-VMS'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1984)'
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device_type  'Nicolet R3m/V four-circle'
_diffrn_measurement_method       'Wyckoff scan mode'
_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  0.012
_diffrn_reflns_av_sigmaI/netI    0.014
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1777
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ' ?'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             472
_exptl_crystal_size_max          3.0
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo^2^)+(0.0363P)^2^+1.0554P] where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                1590
_reflns_number_total             1658
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0078.cif
_cod_data_source_block           qa0078
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2008111