##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_database_code_depnum_ccdc_archive     'CCDC 1027955'
_chemical_name_systematic
;
4-Methyl-2-oxo-2<i>H</i>-chromen-7-yl ferrocenecarboxylate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C21 H16 Fe O4'
_chemical_formula_sum     'C21 H16 Fe O4'
_chemical_formula_iupac     '[Fe (C5 H5) (C16 H11 O4)]'
_chemical_formula_weight     388.19
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c '
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     7.8678(11)
_cell_length_b     20.294(4)
_cell_length_c     11.1455(18)
_cell_angle_alpha     90.00
_cell_angle_beta     108.243(14)
_cell_angle_gamma     90.00
_cell_volume     1690.1(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3613
_cell_measurement_theta_min     2.73
_cell_measurement_theta_max     23.38
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.526
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     800
_exptl_absorpt_coefficient_mu     0.916
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2007)
;
_exptl_absorpt_correction_T_min     0.8380
_exptl_absorpt_correction_T_max     0.9140
_exptl_special_details     ?
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     '\f and \w scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11857
_diffrn_reflns_av_R_equivalents     0.0308
_diffrn_reflns_av_sigmaI/netI     0.0299
_diffrn_reflns_theta_min     2.01
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -24
_diffrn_reflns_limit_k_max     24
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     2979
_reflns_number_gt     2398
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0433
_refine_ls_R_factor_gt     0.0311
_refine_ls_wR_factor_gt     0.0795
_refine_ls_wR_factor_ref     0.0873
_refine_ls_goodness_of_fit_ref     1.156
_refine_ls_restrained_S_all     1.156
_refine_ls_number_reflns     2979
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.231
_refine_diff_density_min     -0.181
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Fe Fe1 0.74731(4) 0.157566(14) 0.42513(3) 0.04477(13) Uani d . 1 1 . .
    O O1 0.4801(2) 0.07407(8) 0.61150(16) 0.0717(5) Uani d . 1 1 . .
    O O2 0.7574(2) 0.09846(8) 0.74074(15) 0.0695(5) Uani d . 1 1 . .
    O O3 0.7829(2) -0.13167(8) 0.81894(15) 0.0654(5) Uani d . 1 1 . .
    O O4 0.7893(3) -0.23952(9) 0.8434(2) 0.0910(6) Uani d . 1 1 . .
    C C1 0.7620(3) 0.25205(11) 0.4903(2) 0.0620(7) Uani d . 1 1 . .
    H H1 0.8464 0.2857 0.4811 0.074 Uiso d R 1 1 . .
    C C2 0.5913(3) 0.24019(11) 0.4035(2) 0.0616(6) Uani d . 1 1 . .
    H H2 0.5372 0.2640 0.3242 0.074 Uiso d R 1 1 . .
    C C3 0.5129(3) 0.18719(11) 0.4494(2) 0.0549(6) Uani d . 1 1 . .
    H H3 0.3943 0.1683 0.4083 0.066 Uiso d R 1 1 . .
    C C4 0.6368(3) 0.16608(10) 0.5653(2) 0.0490(5) Uani d . 1 1 . .
    C C5 0.7925(3) 0.20659(10) 0.5906(2) 0.0560(6) Uani d . 1 1 . .
    H H5 0.9001 0.2037 0.6644 0.067 Uiso d R 1 1 . .
    C C6 0.9160(4) 0.15047(13) 0.3194(3) 0.0734(8) Uani d . 1 1 . .
    H H6 0.9804 0.1869 0.2955 0.088 Uiso d R 1 1 . .
    C C7 0.7462(4) 0.12856(15) 0.2511(2) 0.0771(8) Uani d . 1 1 . .
    H H7 0.6698 0.1464 0.1707 0.093 Uiso d R 1 1 . .
    C C8 0.7034(4) 0.07557(13) 0.3160(3) 0.0764(8) Uani d . 1 1 . .
    H H8 0.5928 0.0497 0.2897 0.092 Uiso d R 1 1 . .
    C C9 0.8462(4) 0.06495(12) 0.4251(3) 0.0758(9) Uani d . 1 1 . .
    H H9 0.8544 0.0310 0.4892 0.091 Uiso d R 1 1 . .
    C C10 0.9783(4) 0.11104(14) 0.4274(3) 0.0737(8) Uani d . 1 1 . .
    H H10 1.0946 0.1155 0.4929 0.088 Uiso d R 1 1 . .
    C C11 0.6091(3) 0.10858(11) 0.6366(2) 0.0533(6) Uani d . 1 1 . .
    C C12 0.7538(3) 0.04467(11) 0.8189(2) 0.0573(6) Uani d . 1 1 . .
    C C13 0.7677(3) -0.01842(12) 0.7792(2) 0.0586(6) Uani d . 1 1 . .
    H H13 0.7736 -0.0268 0.6986 0.070 Uiso calc R 1 1 . .
    C C14 0.7727(3) -0.06931(11) 0.8629(2) 0.0497(5) Uani d . 1 1 . .
    C C15 0.7663(3) -0.05849(10) 0.9842(2) 0.0478(5) Uani d . 1 1 . .
    C C16 0.7540(3) 0.00656(11) 1.0201(2) 0.0609(6) Uani d . 1 1 . .
    H H16 0.7509 0.0155 1.1012 0.073 Uiso calc R 1 1 . .
    C C17 0.7463(3) 0.05785(12) 0.9382(2) 0.0633(7) Uani d . 1 1 . .
    H H17 0.7361 0.1010 0.9631 0.076 Uiso calc R 1 1 . .
    C C18 0.7724(3) -0.11504(12) 1.0658(2) 0.0528(6) Uani d . 1 1 . .
    C C19 0.7797(3) -0.17514(12) 1.0191(3) 0.0624(7) Uani d . 1 1 . .
    H H19 0.7826 -0.2113 1.0709 0.075 Uiso calc R 1 1 . .
    C C20 0.7833(3) -0.18689(13) 0.8926(3) 0.0674(7) Uani d . 1 1 . .
    C C21 0.7700(4) -0.10441(13) 1.1988(2) 0.0731(8) Uani d . 1 1 . .
    H H21A 0.7715 -0.1463 1.2392 0.110 Uiso calc R 1 1 . .
    H H21B 0.6636 -0.0808 1.1972 0.110 Uiso calc R 1 1 . .
    H H21C 0.8733 -0.0794 1.2449 0.110 Uiso calc R 1 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Fe1 0.0529(2) 0.03700(19) 0.0492(2) 0.00541(13) 0.02285(16) 0.00617(13)
    O1 0.0629(11) 0.0796(12) 0.0749(12) -0.0128(10) 0.0250(10) 0.0156(10)
    O2 0.0814(12) 0.0671(11) 0.0539(10) -0.0207(9) 0.0125(9) 0.0164(8)
    O3 0.0824(13) 0.0564(10) 0.0612(10) 0.0045(9) 0.0279(9) -0.0112(8)
    O4 0.1009(15) 0.0562(11) 0.1085(16) 0.0149(10) 0.0219(13) -0.0211(11)
    C1 0.0792(19) 0.0351(11) 0.0761(18) 0.0034(11) 0.0306(16) 0.0030(12)
    C2 0.0711(17) 0.0467(13) 0.0711(17) 0.0193(12) 0.0282(14) 0.0145(12)
    C3 0.0530(14) 0.0545(13) 0.0617(15) 0.0134(11) 0.0244(12) 0.0002(12)
    C4 0.0602(15) 0.0440(12) 0.0487(13) 0.0060(10) 0.0253(12) -0.0004(10)
    C5 0.0695(16) 0.0426(12) 0.0558(14) -0.0003(11) 0.0196(12) -0.0036(11)
    C6 0.089(2) 0.0639(16) 0.090(2) 0.0025(15) 0.0609(19) 0.0054(15)
    C7 0.100(2) 0.0832(19) 0.0534(16) 0.0245(17) 0.0307(16) -0.0026(15)
    C8 0.082(2) 0.0568(16) 0.106(2) -0.0087(14) 0.052(2) -0.0307(16)
    C9 0.106(2) 0.0499(14) 0.096(2) 0.0350(16) 0.067(2) 0.0242(14)
    C10 0.0569(16) 0.089(2) 0.0793(19) 0.0225(15) 0.0268(15) -0.0039(16)
    C11 0.0627(16) 0.0550(14) 0.0498(14) 0.0015(12) 0.0285(13) 0.0003(11)
    C12 0.0632(16) 0.0573(14) 0.0481(14) -0.0121(11) 0.0128(12) 0.0100(11)
    C13 0.0683(16) 0.0676(16) 0.0429(13) -0.0056(13) 0.0218(12) 0.0003(12)
    C14 0.0499(13) 0.0500(12) 0.0511(14) -0.0007(10) 0.0187(11) -0.0044(11)
    C15 0.0503(13) 0.0486(12) 0.0468(13) -0.0011(10) 0.0184(11) -0.0001(10)
    C16 0.0886(18) 0.0535(14) 0.0466(14) -0.0041(13) 0.0298(13) -0.0036(11)
    C17 0.092(2) 0.0468(13) 0.0555(16) -0.0043(12) 0.0292(14) -0.0028(11)
    C18 0.0517(14) 0.0540(14) 0.0550(14) 0.0031(10) 0.0199(12) 0.0082(11)
    C19 0.0591(16) 0.0518(14) 0.0778(18) 0.0053(12) 0.0234(14) 0.0106(13)
    C20 0.0589(16) 0.0546(15) 0.085(2) 0.0083(12) 0.0177(14) -0.0042(15)
    C21 0.092(2) 0.0718(17) 0.0631(17) 0.0049(15) 0.0353(15) 0.0209(13)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 C4 . 2.019(2) ?
    Fe1 C7 . 2.024(2) ?
    Fe1 C8 . 2.026(2) ?
    Fe1 C5 . 2.027(2) ?
    Fe1 C9 . 2.034(2) ?
    Fe1 C6 . 2.037(3) ?
    Fe1 C3 . 2.037(2) ?
    Fe1 C1 . 2.041(2) ?
    Fe1 C10 . 2.042(2) ?
    Fe1 C2 . 2.047(2) ?
    O1 C11 . 1.192(3) ?
    O2 C11 . 1.379(3) ?
    O2 C12 . 1.402(3) ?
    O3 C14 . 1.368(3) ?
    O3 C20 . 1.388(3) ?
    O4 C20 . 1.208(3) ?
    C1 C2 . 1.408(3) ?
    C1 C5 . 1.411(3) ?
    C1 H1 . 0.9799 ?
    C2 C3 . 1.413(3) ?
    C2 H2 . 0.9799 ?
    C3 C4 . 1.419(3) ?
    C3 H3 . 0.9800 ?
    C4 C5 . 1.428(3) ?
    C4 C11 . 1.466(3) ?
    C5 H5 . 0.9800 ?
    C6 C7 . 1.387(4) ?
    C6 C10 . 1.400(4) ?
    C6 H6 . 0.9793 ?
    C7 C8 . 1.395(4) ?
    C7 H7 . 0.9791 ?
    C8 C9 . 1.390(4) ?
    C8 H8 . 0.9793 ?
    C9 C10 . 1.393(4) ?
    C9 H9 . 0.9794 ?
    C10 H10 . 0.9796 ?
    C12 C13 . 1.370(3) ?
    C12 C17 . 1.376(3) ?
    C13 C14 . 1.384(3) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.387(3) ?
    C15 C16 . 1.391(3) ?
    C15 C18 . 1.456(3) ?
    C16 C17 . 1.373(3) ?
    C16 H16 . 0.9300 ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.335(3) ?
    C18 C21 . 1.503(3) ?
    C19 C20 . 1.439(4) ?
    C19 H19 . 0.9300 ?
    C21 H21A . 0.9600 ?
    C21 H21B . 0.9600 ?
    C21 H21C . 0.9600 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C4 Fe1 C7 . . 153.19(12) ?
    C4 Fe1 C8 . . 120.07(10) ?
    C7 Fe1 C8 . . 40.29(11) ?
    C4 Fe1 C5 . . 41.35(9) ?
    C7 Fe1 C5 . . 164.06(12) ?
    C8 Fe1 C5 . . 153.89(12) ?
    C4 Fe1 C9 . . 109.67(9) ?
    C7 Fe1 C9 . . 67.55(11) ?
    C8 Fe1 C9 . . 40.03(12) ?
    C5 Fe1 C9 . . 119.71(11) ?
    C4 Fe1 C6 . . 165.92(12) ?
    C7 Fe1 C6 . . 39.94(11) ?
    C8 Fe1 C6 . . 67.30(11) ?
    C5 Fe1 C6 . . 126.92(12) ?
    C9 Fe1 C6 . . 67.43(10) ?
    C4 Fe1 C3 . . 40.94(9) ?
    C7 Fe1 C3 . . 118.74(12) ?
    C8 Fe1 C3 . . 109.32(11) ?
    C5 Fe1 C3 . . 69.04(10) ?
    C9 Fe1 C3 . . 129.41(11) ?
    C6 Fe1 C3 . . 151.50(12) ?
    C4 Fe1 C1 . . 68.54(9) ?
    C7 Fe1 C1 . . 126.66(11) ?
    C8 Fe1 C1 . . 164.88(13) ?
    C5 Fe1 C1 . . 40.59(9) ?
    C9 Fe1 C1 . . 152.77(13) ?
    C6 Fe1 C1 . . 107.33(10) ?
    C3 Fe1 C1 . . 68.16(10) ?
    C4 Fe1 C10 . . 128.88(11) ?
    C7 Fe1 C10 . . 67.28(12) ?
    C8 Fe1 C10 . . 67.12(12) ?
    C5 Fe1 C10 . . 108.31(11) ?
    C9 Fe1 C10 . . 39.97(11) ?
    C6 Fe1 C10 . . 40.14(11) ?
    C3 Fe1 C10 . . 167.07(11) ?
    C1 Fe1 C10 . . 118.65(11) ?
    C4 Fe1 C2 . . 68.50(9) ?
    C7 Fe1 C2 . . 107.62(11) ?
    C8 Fe1 C2 . . 128.22(13) ?
    C5 Fe1 C2 . . 68.47(10) ?
    C9 Fe1 C2 . . 166.40(13) ?
    C6 Fe1 C2 . . 117.71(10) ?
    C3 Fe1 C2 . . 40.49(9) ?
    C1 Fe1 C2 . . 40.30(9) ?
    C10 Fe1 C2 . . 151.52(11) ?
    C11 O2 C12 . . 117.52(18) ?
    C14 O3 C20 . . 121.64(19) ?
    C2 C1 C5 . . 108.8(2) ?
    C2 C1 Fe1 . . 70.10(13) ?
    C5 C1 Fe1 . . 69.16(13) ?
    C2 C1 H1 . . 125.3 ?
    C5 C1 H1 . . 125.9 ?
    Fe1 C1 H1 . . 125.6 ?
    C1 C2 C3 . . 108.1(2) ?
    C1 C2 Fe1 . . 69.60(13) ?
    C3 C2 Fe1 . . 69.36(12) ?
    C1 C2 H2 . . 125.9 ?
    C3 C2 H2 . . 125.9 ?
    Fe1 C2 H2 . . 125.8 ?
    C2 C3 C4 . . 107.8(2) ?
    C2 C3 Fe1 . . 70.14(13) ?
    C4 C3 Fe1 . . 68.86(13) ?
    C2 C3 H3 . . 126.0 ?
    C4 C3 H3 . . 126.1 ?
    Fe1 C3 H3 . . 126.3 ?
    C3 C4 C5 . . 108.0(2) ?
    C3 C4 C11 . . 123.9(2) ?
    C5 C4 C11 . . 127.9(2) ?
    C3 C4 Fe1 . . 70.20(12) ?
    C5 C4 Fe1 . . 69.60(13) ?
    C11 C4 Fe1 . . 121.63(15) ?
    C1 C5 C4 . . 107.3(2) ?
    C1 C5 Fe1 . . 70.25(13) ?
    C4 C5 Fe1 . . 69.05(13) ?
    C1 C5 H5 . . 126.3 ?
    C4 C5 H5 . . 126.4 ?
    Fe1 C5 H5 . . 126.4 ?
    C7 C6 C10 . . 107.9(3) ?
    C7 C6 Fe1 . . 69.54(16) ?
    C10 C6 Fe1 . . 70.10(15) ?
    C7 C6 H6 . . 125.7 ?
    C10 C6 H6 . . 126.4 ?
    Fe1 C6 H6 . . 126.2 ?
    C6 C7 C8 . . 108.1(3) ?
    C6 C7 Fe1 . . 70.52(15) ?
    C8 C7 Fe1 . . 69.91(15) ?
    C6 C7 H7 . . 126.4 ?
    C8 C7 H7 . . 125.5 ?
    Fe1 C7 H7 . . 125.9 ?
    C9 C8 C7 . . 108.2(3) ?
    C9 C8 Fe1 . . 70.30(15) ?
    C7 C8 Fe1 . . 69.80(15) ?
    C9 C8 H8 . . 125.3 ?
    C7 C8 H8 . . 126.5 ?
    Fe1 C8 H8 . . 126.0 ?
    C8 C9 C10 . . 107.8(2) ?
    C8 C9 Fe1 . . 69.67(14) ?
    C10 C9 Fe1 . . 70.30(14) ?
    C8 C9 H9 . . 126.7 ?
    C10 C9 H9 . . 125.5 ?
    Fe1 C9 H9 . . 126.0 ?
    C9 C10 C6 . . 108.0(3) ?
    C9 C10 Fe1 . . 69.73(14) ?
    C6 C10 Fe1 . . 69.76(15) ?
    C9 C10 H10 . . 126.3 ?
    C6 C10 H10 . . 125.6 ?
    Fe1 C10 H10 . . 125.9 ?
    O1 C11 O2 . . 122.9(2) ?
    O1 C11 C4 . . 126.9(2) ?
    O2 C11 C4 . . 110.1(2) ?
    C13 C12 C17 . . 121.7(2) ?
    C13 C12 O2 . . 120.5(2) ?
    C17 C12 O2 . . 117.7(2) ?
    C12 C13 C14 . . 117.9(2) ?
    C12 C13 H13 . . 121.0 ?
    C14 C13 H13 . . 121.0 ?
    O3 C14 C13 . . 116.2(2) ?
    O3 C14 C15 . . 121.31(19) ?
    C13 C14 C15 . . 122.5(2) ?
    C14 C15 C16 . . 117.2(2) ?
    C14 C15 C18 . . 118.70(19) ?
    C16 C15 C18 . . 124.1(2) ?
    C17 C16 C15 . . 121.4(2) ?
    C17 C16 H16 . . 119.3 ?
    C15 C16 H16 . . 119.3 ?
    C16 C17 C12 . . 119.2(2) ?
    C16 C17 H17 . . 120.4 ?
    C12 C17 H17 . . 120.4 ?
    C19 C18 C15 . . 118.3(2) ?
    C19 C18 C21 . . 122.1(2) ?
    C15 C18 C21 . . 119.6(2) ?
    C18 C19 C20 . . 123.4(2) ?
    C18 C19 H19 . . 118.3 ?
    C20 C19 H19 . . 118.3 ?
    O4 C20 O3 . . 116.0(3) ?
    O4 C20 C19 . . 127.3(3) ?
    O3 C20 C19 . . 116.6(2) ?
    C18 C21 H21A . . 109.5 ?
    C18 C21 H21B . . 109.5 ?
    H21A C21 H21B . . 109.5 ?
    C18 C21 H21C . . 109.5 ?
    H21A C21 H21C . . 109.5 ?
    H21B C21 H21C . . 109.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C4 Fe1 C1 C2 . . . . -81.64(15) ?
    C7 Fe1 C1 C2 . . . . 72.90(19) ?
    C8 Fe1 C1 C2 . . . . 45.9(5) ?
    C5 Fe1 C1 C2 . . . . -120.3(2) ?
    C9 Fe1 C1 C2 . . . . -173.15(19) ?
    C6 Fe1 C1 C2 . . . . 112.64(16) ?
    C3 Fe1 C1 C2 . . . . -37.43(14) ?
    C10 Fe1 C1 C2 . . . . 154.74(15) ?
    C4 Fe1 C1 C5 . . . . 38.64(14) ?
    C7 Fe1 C1 C5 . . . . -166.82(16) ?
    C8 Fe1 C1 C5 . . . . 166.2(4) ?
    C9 Fe1 C1 C5 . . . . -52.9(3) ?
    C6 Fe1 C1 C5 . . . . -127.08(17) ?
    C3 Fe1 C1 C5 . . . . 82.85(16) ?
    C10 Fe1 C1 C5 . . . . -84.98(17) ?
    C2 Fe1 C1 C5 . . . . 120.3(2) ?
    C5 C1 C2 C3 . . . . 0.3(3) ?
    Fe1 C1 C2 C3 . . . . 58.83(16) ?
    C5 C1 C2 Fe1 . . . . -58.48(16) ?
    C4 Fe1 C2 C1 . . . . 81.76(15) ?
    C7 Fe1 C2 C1 . . . . -126.44(17) ?
    C8 Fe1 C2 C1 . . . . -166.21(15) ?
    C5 Fe1 C2 C1 . . . . 37.16(14) ?
    C9 Fe1 C2 C1 . . . . 166.6(4) ?
    C6 Fe1 C2 C1 . . . . -84.32(18) ?
    C3 Fe1 C2 C1 . . . . 119.7(2) ?
    C10 Fe1 C2 C1 . . . . -51.8(3) ?
    C4 Fe1 C2 C3 . . . . -37.91(14) ?
    C7 Fe1 C2 C3 . . . . 113.89(17) ?
    C8 Fe1 C2 C3 . . . . 74.12(19) ?
    C5 Fe1 C2 C3 . . . . -82.52(15) ?
    C9 Fe1 C2 C3 . . . . 46.9(5) ?
    C6 Fe1 C2 C3 . . . . 156.00(16) ?
    C1 Fe1 C2 C3 . . . . -119.7(2) ?
    C10 Fe1 C2 C3 . . . . -171.4(2) ?
    C1 C2 C3 C4 . . . . -0.2(3) ?
    Fe1 C2 C3 C4 . . . . 58.74(15) ?
    C1 C2 C3 Fe1 . . . . -58.98(16) ?
    C4 Fe1 C3 C2 . . . . 119.3(2) ?
    C7 Fe1 C3 C2 . . . . -83.65(19) ?
    C8 Fe1 C3 C2 . . . . -126.80(18) ?
    C5 Fe1 C3 C2 . . . . 81.00(16) ?
    C9 Fe1 C3 C2 . . . . -167.16(17) ?
    C6 Fe1 C3 C2 . . . . -49.0(3) ?
    C1 Fe1 C3 C2 . . . . 37.26(14) ?
    C10 Fe1 C3 C2 . . . . 161.5(4) ?
    C7 Fe1 C3 C4 . . . . 157.10(15) ?
    C8 Fe1 C3 C4 . . . . 113.95(16) ?
    C5 Fe1 C3 C4 . . . . -38.26(13) ?
    C9 Fe1 C3 C4 . . . . 73.59(19) ?
    C6 Fe1 C3 C4 . . . . -168.2(2) ?
    C1 Fe1 C3 C4 . . . . -81.99(15) ?
    C10 Fe1 C3 C4 . . . . 42.2(5) ?
    C2 Fe1 C3 C4 . . . . -119.3(2) ?
    C2 C3 C4 C5 . . . . 0.1(3) ?
    Fe1 C3 C4 C5 . . . . 59.59(15) ?
    C2 C3 C4 C11 . . . . -175.0(2) ?
    Fe1 C3 C4 C11 . . . . -115.4(2) ?
    C2 C3 C4 Fe1 . . . . -59.54(15) ?
    C7 Fe1 C4 C3 . . . . -49.2(3) ?
    C8 Fe1 C4 C3 . . . . -85.19(17) ?
    C5 Fe1 C4 C3 . . . . 118.92(19) ?
    C9 Fe1 C4 C3 . . . . -128.09(16) ?
    C6 Fe1 C4 C3 . . . . 156.4(4) ?
    C1 Fe1 C4 C3 . . . . 80.97(15) ?
    C10 Fe1 C4 C3 . . . . -168.86(15) ?
    C2 Fe1 C4 C3 . . . . 37.51(14) ?
    C7 Fe1 C4 C5 . . . . -168.1(2) ?
    C8 Fe1 C4 C5 . . . . 155.88(16) ?
    C9 Fe1 C4 C5 . . . . 112.99(16) ?
    C6 Fe1 C4 C5 . . . . 37.5(4) ?
    C3 Fe1 C4 C5 . . . . -118.92(19) ?
    C1 Fe1 C4 C5 . . . . -37.95(14) ?
    C10 Fe1 C4 C5 . . . . 72.22(18) ?
    C2 Fe1 C4 C5 . . . . -81.41(15) ?
    C7 Fe1 C4 C11 . . . . 69.1(3) ?
    C8 Fe1 C4 C11 . . . . 33.1(3) ?
    C5 Fe1 C4 C11 . . . . -122.8(3) ?
    C9 Fe1 C4 C11 . . . . -9.8(2) ?
    C6 Fe1 C4 C11 . . . . -85.3(4) ?
    C3 Fe1 C4 C11 . . . . 118.3(3) ?
    C1 Fe1 C4 C11 . . . . -160.7(2) ?
    C10 Fe1 C4 C11 . . . . -50.6(3) ?
    C2 Fe1 C4 C11 . . . . 155.8(2) ?
    C2 C1 C5 C4 . . . . -0.3(3) ?
    Fe1 C1 C5 C4 . . . . -59.37(15) ?
    C2 C1 C5 Fe1 . . . . 59.06(16) ?
    C3 C4 C5 C1 . . . . 0.2(3) ?
    C11 C4 C5 C1 . . . . 174.9(2) ?
    Fe1 C4 C5 C1 . . . . 60.13(16) ?
    C3 C4 C5 Fe1 . . . . -59.97(15) ?
    C11 C4 C5 Fe1 . . . . 114.8(2) ?
    C4 Fe1 C5 C1 . . . . -118.4(2) ?
    C7 Fe1 C5 C1 . . . . 41.8(4) ?
    C8 Fe1 C5 C1 . . . . -171.8(2) ?
    C9 Fe1 C5 C1 . . . . 155.16(16) ?
    C6 Fe1 C5 C1 . . . . 72.29(19) ?
    C3 Fe1 C5 C1 . . . . -80.49(15) ?
    C10 Fe1 C5 C1 . . . . 112.95(17) ?
    C2 Fe1 C5 C1 . . . . -36.90(14) ?
    C7 Fe1 C5 C4 . . . . 160.2(4) ?
    C8 Fe1 C5 C4 . . . . -53.5(3) ?
    C9 Fe1 C5 C4 . . . . -86.45(17) ?
    C6 Fe1 C5 C4 . . . . -169.33(14) ?
    C3 Fe1 C5 C4 . . . . 37.89(13) ?
    C1 Fe1 C5 C4 . . . . 118.4(2) ?
    C10 Fe1 C5 C4 . . . . -128.67(15) ?
    C2 Fe1 C5 C4 . . . . 81.48(15) ?
    C4 Fe1 C6 C7 . . . . 162.3(3) ?
    C8 Fe1 C6 C7 . . . . 37.96(18) ?
    C5 Fe1 C6 C7 . . . . -167.46(16) ?
    C9 Fe1 C6 C7 . . . . 81.50(19) ?
    C3 Fe1 C6 C7 . . . . -51.0(3) ?
    C1 Fe1 C6 C7 . . . . -126.98(17) ?
    C10 Fe1 C6 C7 . . . . 118.9(2) ?
    C2 Fe1 C6 C7 . . . . -84.58(19) ?
    C4 Fe1 C6 C10 . . . . 43.5(5) ?
    C7 Fe1 C6 C10 . . . . -118.9(2) ?
    C8 Fe1 C6 C10 . . . . -80.92(19) ?
    C5 Fe1 C6 C10 . . . . 73.7(2) ?
    C9 Fe1 C6 C10 . . . . -37.39(17) ?
    C3 Fe1 C6 C10 . . . . -169.9(2) ?
    C1 Fe1 C6 C10 . . . . 114.14(18) ?
    C2 Fe1 C6 C10 . . . . 156.54(17) ?
    C10 C6 C7 C8 . . . . -0.2(3) ?
    Fe1 C6 C7 C8 . . . . -60.10(18) ?
    C10 C6 C7 Fe1 . . . . 59.88(19) ?
    C4 Fe1 C7 C6 . . . . -170.58(19) ?
    C8 Fe1 C7 C6 . . . . -118.6(2) ?
    C5 Fe1 C7 C6 . . . . 39.2(5) ?
    C9 Fe1 C7 C6 . . . . -81.18(18) ?
    C3 Fe1 C7 C6 . . . . 154.99(15) ?
    C1 Fe1 C7 C6 . . . . 71.9(2) ?
    C10 Fe1 C7 C6 . . . . -37.73(16) ?
    C2 Fe1 C7 C6 . . . . 112.36(17) ?
    C4 Fe1 C7 C8 . . . . -51.9(3) ?
    C5 Fe1 C7 C8 . . . . 157.9(3) ?
    C9 Fe1 C7 C8 . . . . 37.47(18) ?
    C6 Fe1 C7 C8 . . . . 118.6(2) ?
    C3 Fe1 C7 C8 . . . . -86.37(19) ?
    C1 Fe1 C7 C8 . . . . -169.44(17) ?
    C10 Fe1 C7 C8 . . . . 80.91(19) ?
    C2 Fe1 C7 C8 . . . . -128.99(18) ?
    C6 C7 C8 C9 . . . . 0.4(3) ?
    Fe1 C7 C8 C9 . . . . -60.04(18) ?
    C6 C7 C8 Fe1 . . . . 60.48(18) ?
    C4 Fe1 C8 C9 . . . . -85.15(18) ?
    C7 Fe1 C8 C9 . . . . 119.1(2) ?
    C5 Fe1 C8 C9 . . . . -47.3(3) ?
    C6 Fe1 C8 C9 . . . . 81.44(18) ?
    C3 Fe1 C8 C9 . . . . -128.94(16) ?
    C1 Fe1 C8 C9 . . . . 153.4(4) ?
    C10 Fe1 C8 C9 . . . . 37.73(16) ?
    C2 Fe1 C8 C9 . . . . -170.38(15) ?
    C4 Fe1 C8 C7 . . . . 155.77(17) ?
    C5 Fe1 C8 C7 . . . . -166.4(2) ?
    C9 Fe1 C8 C7 . . . . -119.1(2) ?
    C6 Fe1 C8 C7 . . . . -37.64(17) ?
    C3 Fe1 C8 C7 . . . . 111.99(18) ?
    C1 Fe1 C8 C7 . . . . 34.3(5) ?
    C10 Fe1 C8 C7 . . . . -81.35(18) ?
    C2 Fe1 C8 C7 . . . . 70.5(2) ?
    C7 C8 C9 C10 . . . . -0.5(3) ?
    Fe1 C8 C9 C10 . . . . -60.22(18) ?
    C7 C8 C9 Fe1 . . . . 59.72(18) ?
    C4 Fe1 C9 C8 . . . . 113.68(17) ?
    C7 Fe1 C9 C8 . . . . -37.70(17) ?
    C5 Fe1 C9 C8 . . . . 158.13(16) ?
    C6 Fe1 C9 C8 . . . . -81.09(19) ?
    C3 Fe1 C9 C8 . . . . 71.81(19) ?
    C1 Fe1 C9 C8 . . . . -165.2(2) ?
    C10 Fe1 C9 C8 . . . . -118.6(2) ?
    C2 Fe1 C9 C8 . . . . 33.9(5) ?
    C4 Fe1 C9 C10 . . . . -127.68(17) ?
    C7 Fe1 C9 C10 . . . . 80.94(18) ?
    C8 Fe1 C9 C10 . . . . 118.6(2) ?
    C5 Fe1 C9 C10 . . . . -83.24(18) ?
    C6 Fe1 C9 C10 . . . . 37.54(17) ?
    C3 Fe1 C9 C10 . . . . -169.56(16) ?
    C1 Fe1 C9 C10 . . . . -46.6(3) ?
    C2 Fe1 C9 C10 . . . . 152.6(4) ?
    C8 C9 C10 C6 . . . . 0.4(3) ?
    Fe1 C9 C10 C6 . . . . -59.46(18) ?
    C8 C9 C10 Fe1 . . . . 59.82(17) ?
    C7 C6 C10 C9 . . . . -0.1(3) ?
    Fe1 C6 C10 C9 . . . . 59.44(17) ?
    C7 C6 C10 Fe1 . . . . -59.53(19) ?
    C4 Fe1 C10 C9 . . . . 73.2(2) ?
    C7 Fe1 C10 C9 . . . . -81.66(19) ?
    C8 Fe1 C10 C9 . . . . -37.79(17) ?
    C5 Fe1 C10 C9 . . . . 114.70(18) ?
    C6 Fe1 C10 C9 . . . . -119.2(2) ?
    C3 Fe1 C10 C9 . . . . 38.7(5) ?
    C1 Fe1 C10 C9 . . . . 157.75(17) ?
    C2 Fe1 C10 C9 . . . . -166.9(2) ?
    C4 Fe1 C10 C6 . . . . -167.59(16) ?
    C7 Fe1 C10 C6 . . . . 37.55(17) ?
    C8 Fe1 C10 C6 . . . . 81.42(19) ?
    C5 Fe1 C10 C6 . . . . -126.09(18) ?
    C9 Fe1 C10 C6 . . . . 119.2(2) ?
    C3 Fe1 C10 C6 . . . . 158.0(4) ?
    C1 Fe1 C10 C6 . . . . -83.04(19) ?
    C2 Fe1 C10 C6 . . . . -47.7(3) ?
    C12 O2 C11 O1 . . . . 0.4(3) ?
    C12 O2 C11 C4 . . . . -179.32(19) ?
    C3 C4 C11 O1 . . . . -3.3(4) ?
    C5 C4 C11 O1 . . . . -177.3(2) ?
    Fe1 C4 C11 O1 . . . . -89.5(3) ?
    C3 C4 C11 O2 . . . . 176.36(19) ?
    C5 C4 C11 O2 . . . . 2.4(3) ?
    Fe1 C4 C11 O2 . . . . 90.1(2) ?
    C11 O2 C12 C13 . . . . 72.1(3) ?
    C11 O2 C12 C17 . . . . -111.6(3) ?
    C17 C12 C13 C14 . . . . 0.5(4) ?
    O2 C12 C13 C14 . . . . 176.7(2) ?
    C20 O3 C14 C13 . . . . -178.0(2) ?
    C20 O3 C14 C15 . . . . 1.4(3) ?
    C12 C13 C14 O3 . . . . 178.7(2) ?
    C12 C13 C14 C15 . . . . -0.8(4) ?
    O3 C14 C15 C16 . . . . -179.2(2) ?
    C13 C14 C15 C16 . . . . 0.2(4) ?
    O3 C14 C15 C18 . . . . 0.6(3) ?
    C13 C14 C15 C18 . . . . 180.0(2) ?
    C14 C15 C16 C17 . . . . 0.8(4) ?
    C18 C15 C16 C17 . . . . -179.1(2) ?
    C15 C16 C17 C12 . . . . -1.1(4) ?
    C13 C12 C17 C16 . . . . 0.4(4) ?
    O2 C12 C17 C16 . . . . -175.9(2) ?
    C14 C15 C18 C19 . . . . -1.5(3) ?
    C16 C15 C18 C19 . . . . 178.3(2) ?
    C14 C15 C18 C21 . . . . 178.6(2) ?
    C16 C15 C18 C21 . . . . -1.6(4) ?
    C15 C18 C19 C20 . . . . 0.5(4) ?
    C21 C18 C19 C20 . . . . -179.6(2) ?
    C14 O3 C20 O4 . . . . 178.6(2) ?
    C14 O3 C20 C19 . . . . -2.4(3) ?
    C18 C19 C20 O4 . . . . -179.7(3) ?
    C18 C19 C20 O3 . . . . 1.4(4) ?
data_Global
_journal_date_recd_electronic     2014-09-24
_journal_date_accepted     2014-10-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2014
_journal_volume     70
_journal_issue     11
_journal_page_first     m369
_journal_page_last     m370
_journal_paper_category     HM
_journal_paper_doi     10.1107/S1600536814022120
_journal_coeditor_code     WM5068
_publ_contact_author_name     'Peng Huang'
_publ_contact_author_address
;
School of Pharmacy
Anhui University of Chinese Medicine
Hefei 230038
People's Republic of China
;
_publ_contact_author_email     'great7701@126.com'
_publ_contact_author_fax     '086 0551 65169222'
_publ_contact_author_phone     '086 0551 65169222'
_publ_section_title
;
Crystal structure of 4-methyl-2-oxo-2<i>H</i>-chromen-7-yl
ferrocenecarboxylate
;
loop_
    _publ_author_name
    _publ_author_address
    'Yu, Juan'
;     School of Pharmacy, Anhui University of Chinese Medicine
      Hefei 230038
      People's Republic of China
;
    'Gao, Lei-Lei'
;     School of Pharmacy, Anhui University of Chinese Medicine
      Hefei 230038
      People's Republic of China
;
    'Huang, Peng'
;     School of Pharmacy, Anhui University of Chinese Medicine
      Hefei 230038
      People's Republic of China
;
    'Wang, Dian-Lei'
;     School of Pharmacy, Anhui University of Chinese Medicine
      Hefei 230038
      People's Republic of China
;