[η^5^-1,2-Bis(4-nitrophenyl)cyclopentadienyl](η^5^-cyclopentadienyl)iron
McAdam, C. John; Robinson, Brian H.; Simpson, Jim; Acta Crystallographica Section E 59 (2003) m687–m689; doi:10.1107/S160053680301599X

data_2202926
_publ_section_title
;
 [\h^5^-1,2-Bis(4-nitrophenyl)cyclopentadienyl](\h^5^-cyclopentadienyl)iron
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m687
_journal_page_last               m689
_journal_paper_doi               10.1107/S160053680301599X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Fe (C5 H5) (C17 H11 N2 O4)]'
_chemical_formula_moiety         'C22 H16 Fe N2 O4'
_chemical_formula_sum            'C22 H16 Fe N2 O4'
_chemical_formula_weight         428.22
_chemical_name_systematic
;
\h^5^-bis(1,2-(4-nitrophenyl)cyclopentadiene-
\h^5^cyclopentadieneiron
;
_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           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 92.048(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4359(10)
_cell_length_b                   14.0883(19)
_cell_length_c                   17.042(2)
_cell_measurement_reflns_used    5205
_cell_measurement_temperature    164(2)
_cell_measurement_theta_max      52.7
_cell_measurement_theta_min      5.5
_cell_volume                     1784.2(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 1997) and TITAN2000
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1990) and TITAN2000 (Hunter & Simpson, 1999)
;
_diffrn_ambient_temperature      164(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22614
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.027
_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^)+(0.0488P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.074
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                2945
_reflns_number_total             3620
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6123.cif
_cod_data_source_block           I
_cod_original_cell_volume        1784.1(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202926
_cod_database_fobs_code          2202926