#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/66/2006635.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006635
loop_
_publ_author_name
'Powell, Madison'
'Bailey, Rosa D.'
'Eagle, Cassandra T.'
'Schimek, George L.'
'Hanks, T. W.'
'Pennington, William T.'
_publ_contact_author
;
      William T. Pennington
      Department of Chemistry
      Clemson University
      Clemson, SC 29634-1905
      U.S.A.
;
_publ_section_title
;
 Dicarbonyl(η⁵-cyclopentadienyl)(pyrrolyl-N)iron(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1611
_journal_page_last               1613
_journal_paper_doi               10.1107/S0108270197008718
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Fe (C5 H5) (C4 H4 N) (C O)2]'
_chemical_formula_sum            'C11 H9 Fe N O2'
_chemical_formula_weight         243.04
_chemical_name_systematic
Dicarbonyl(η⁵-cyclopentadienyl)(η¹-pyrrolyl)iron(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                90
_cell_angle_beta                 95.5(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.309(5)
_cell_length_b                   11.420(4)
_cell_length_c                   10.766(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    148
_cell_measurement_theta_max      8.58
_cell_measurement_theta_min      4.68
_cell_volume                     1016.9(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular
Structure Corporation, 1988)
;
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      148
_diffrn_measurement_device       'Rigaku AFC-7 diffractometer'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '18 kW rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2025
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        -3.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.46
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   'empirical via \y scans (Sheldrick, 1991)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_hydrogen_treatment
'H-atom positional parameters and U's refined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_obs          .032
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0005F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0418
_refine_ls_wR_factor_obs         .0383
_reflns_number_observed          1300
_reflns_number_total             1786
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            bk1322.cif
_cod_data_source_block           BD0628
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0005F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1017.0(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C11 H9 Fe1 N1 O2'
_cod_database_code               2006635
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x+0.5,  +y+0.5,  -z+0.5'
'  -x,  -y,  -z'
'  +x+0.5,  -y+0.5,  z+0.5'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
Fe(1) .21160(10) .68950(10) .35330(10) .0220(10) Uani d .
O(1) .0589(3) .9130(2) .3986(3) .0430(10) Uani d .
O(2) .3160(4) .7494(3) .1104(3) .0490(10) Uani d .
N(1) .0149(3) .6160(2) .2732(2) .0250(10) Uani d .
C(1) .1146(4) .8249(3) .3790(3) .0280(10) Uani d .
C(2) .2736(4) .7271(3) .2052(3) .0320(10) Uani d .
C(3) -.1417(5) .6424(3) .2907(3) .0300(10) Uani d .
C(4) -.2450(5) .5716(4) .2170(3) .0350(10) Uani d .
C(5) -.1490(5) .4973(4) .1521(3) .0350(10) Uani d .
C(6) .0092(5) .5266(3) .1894(3) .0330(10) Uani d .
C(7) .2391(5) .6391(4) .5430(3) .0340(10) Uani d .
C(8) .2458(5) .5396(3) .4682(3) .0320(10) Uani d .
C(9) .3747(5) .5522(3) .3929(3) .0330(10) Uani d .
C(10) .4498(5) .6606(3) .4246(3) .0330(10) Uani d .
C(11) .3669(5) .7155(3) .5157(3) .0320(10) Uani d .
H(1) -.167(4) .703(3) .343(3) .022(9) Uiso d .
H(2) -.357(5) .572(3) .209(4) .043(12) Uiso d .
H(3) -.175(5) .441(4) .093(4) .047(12) Uiso d .
H(4) .110(5) .496(3) .162(3) .032(10) Uiso d .
H(5) .164(5) .652(4) .601(4) .055(13) Uiso d .
H(6) .181(5) .479(4) .465(4) .040(12) Uiso d .
H(7) .403(4) .502(3) .333(3) .037(11) Uiso d .
H(8) .529(5) .693(3) .391(3) .032(11) Uiso d .
H(9) .389(4) .784(3) .553(3) .015(8) Uiso d .
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 2 -1
-2 2 0
-2 2 -2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) Fe(1) C(1) 94.00(10) yes
N(1) Fe(1) C(2) 90.50(10) yes
C(1) Fe(1) C(2) 96.0(2) yes
N(1) Fe(1) C(7) 108.50(10) no
C(1) Fe(1) C(7) 95.5(2) no
C(2) Fe(1) C(7) 157.0(2) no
N(1) Fe(1) C(8) 88.30(10) no
C(1) Fe(1) C(8) 130.6(2) no
C(2) Fe(1) C(8) 133.4(2) no
C(7) Fe(1) C(8) 38.6(2) no
N(1) Fe(1) C(9) 105.40(10) no
C(1) Fe(1) C(9) 156.30(10) no
C(2) Fe(1) C(9) 97.3(2) no
C(7) Fe(1) C(9) 65.8(2) no
C(8) Fe(1) C(9) 39.2(2) no
N(1) Fe(1) C(10) 144.80(10) no
C(1) Fe(1) C(10) 120.7(2) no
C(2) Fe(1) C(10) 91.3(2) no
C(7) Fe(1) C(10) 65.7(2) no
C(8) Fe(1) C(10) 65.5(2) no
C(9) Fe(1) C(10) 39.60(10) no
N(1) Fe(1) C(11) 148.10(10) no
C(1) Fe(1) C(11) 90.0(2) no
C(2) Fe(1) C(11) 120.5(2) no
C(7) Fe(1) C(11) 39.6(2) no
C(8) Fe(1) C(11) 65.70(10) no
C(9) Fe(1) C(11) 66.40(10) no
C(10) Fe(1) C(11) 39.2(2) no
Fe(1) N(1) C(3) 127.5(2) yes
Fe(1) N(1) C(6) 126.0(2) yes
C(3) N(1) C(6) 106.5(3) yes
Fe(1) C(1) O(1) 176.9(3) yes
Fe(1) C(2) O(2) 178.5(3) yes
N(1) C(3) C(4) 109.9(3) yes
N(1) C(3) H(1) 122(2) no
C(4) C(3) H(1) 128(2) no
C(3) C(4) C(5) 106.9(4) yes
C(3) C(4) H(2) 128(2) no
C(5) C(4) H(2) 125(2) no
C(4) C(5) C(6) 106.4(3) yes
C(4) C(5) H(3) 131(3) no
C(6) C(5) H(3) 122(3) no
N(1) C(6) C(5) 110.3(3) yes
N(1) C(6) H(4) 120(2) no
C(5) C(6) H(4) 130(2) no
Fe(1) C(7) C(8) 70.8(2) no
Fe(1) C(7) C(11) 69.4(2) no
C(8) C(7) C(11) 107.9(3) yes
Fe(1) C(7) H(5) 126(3) no
C(8) C(7) H(5) 125(3) no
C(11) C(7) H(5) 127(3) no
Fe(1) C(8) C(7) 70.6(2) no
Fe(1) C(8) C(9) 69.4(2) no
C(7) C(8) C(9) 108.8(3) yes
Fe(1) C(8) H(6) 125(2) no
C(7) C(8) H(6) 127(3) no
C(9) C(8) H(6) 124(3) no
Fe(1) C(9) C(8) 71.4(2) no
Fe(1) C(9) C(10) 69.8(2) no
C(8) C(9) C(10) 107.0(3) yes
Fe(1) C(9) H(7) 123(2) no
C(8) C(9) H(7) 127(2) no
C(10) C(9) H(7) 126(2) no
Fe(1) C(10) C(9) 70.6(2) no
Fe(1) C(10) C(11) 70.9(2) no
C(9) C(10) C(11) 109.0(4) yes
Fe(1) C(10) H(8) 121(2) no
C(9) C(10) H(8) 128(2) no
C(11) C(10) H(8) 123(2) no
Fe(1) C(11) C(7) 70.9(2) no
Fe(1) C(11) C(10) 69.9(2) no
C(7) C(11) C(10) 107.2(3) yes
Fe(1) C(11) H(9) 126(2) no
C(7) C(11) H(9) 125(2) no
C(10) C(11) H(9) 128(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe(1) N(1) 1.962(3) yes
Fe(1) C(1) 1.777(4) yes
Fe(1) C(2) 1.774(4) yes
Fe(1) C(7) 2.113(4) yes
Fe(1) C(8) 2.116(4) yes
Fe(1) C(9) 2.090(4) yes
Fe(1) C(10) 2.079(4) yes
Fe(1) C(11) 2.093(3) yes
O(1) C(1) 1.136(4) yes
O(2) C(2) 1.141(5) yes
N(1) C(3) 1.367(5) yes
N(1) C(6) 1.361(5) yes
C(3) C(4) 1.375(5) yes
C(3) H(1) .92(3) no
C(4) C(5) 1.396(6) yes
C(4) H(2) .92(4) no
C(5) C(6) 1.379(6) yes
C(5) H(3) .92(4) no
C(6) H(4) .98(4) no
C(7) C(8) 1.398(5) yes
C(7) C(11) 1.426(6) yes
C(7) H(5) .94(5) no
C(8) C(9) 1.410(6) yes
C(8) H(6) .87(4) no
C(9) C(10) 1.413(5) yes
C(9) H(7) .91(4) no
C(10) C(11) 1.400(6) yes
C(10) H(8) .87(4) no
C(11) H(9) .89(3) no
