#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/42/2214269.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_2214269
loop_
_publ_author_name
'Shang Gao'
'Xiao-Jun Peng'
_publ_section_title
'[μ-2-(9-Anthrylmethyl)-2-azapropane-1,3-dithiolato-κ⁴S:S']bis[tricarbonyliron(I)]'
_journal_coeditor_code           HY2063
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1997
_journal_page_last               m1997
_journal_paper_doi               10.1107/S1600536807025469
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe2 (C17 H15 N S2) (C O)6]'
_chemical_formula_moiety         'C23 H15 Fe2 N O6 S2'
_chemical_formula_sum            'C23 H15 Fe2 N O6 S2'
_chemical_formula_weight         577.18
_chemical_name_systematic
;
[μ-2-(9-Anthrylmethyl)-2-azapropane-1,3-dithiolato-
κ⁴S:S']bis[tricarbonyliron(I)]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.234(6)
_cell_length_b                   11.945(4)
_cell_length_c                   25.840(9)
_cell_measurement_reflns_used    3797
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.45
_cell_measurement_theta_min      2.31
_cell_volume                     4702(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26672
_diffrn_reflns_theta_full        27.31
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.7750
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SAINT-Plus; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.280
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0369
_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/[σ²(Fo²)+(0.0308P)²+1.1601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                3449
_reflns_number_total             5291
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            hy2063.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2n2ab'
_cod_database_code               2214269
_cod_database_fobs_code          2214269
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
Fe Fe1 0.01243(3) 0.34007(3) 0.401622(15) 0.04372(12) Uani d . 1
Fe Fe2 -0.10799(3) 0.22027(3) 0.437450(15) 0.04836(13) Uani d . 1
S S1 -0.12743(5) 0.34232(6) 0.37191(3) 0.04503(18) Uani d . 1
S S2 0.00238(5) 0.15340(6) 0.38759(3) 0.04378(17) Uani d . 1
O O1 0.10661(18) 0.4136(2) 0.30884(10) 0.0954(9) Uani d . 1
O O2 -0.01662(18) 0.55954(19) 0.44916(9) 0.0829(8) Uani d . 1
O O3 0.16070(19) 0.2935(2) 0.47039(11) 0.1016(9) Uani d . 1
O O4 -0.1836(2) 0.3828(2) 0.50913(11) 0.1051(10) Uani d . 1
O O5 -0.0141(2) 0.1204(3) 0.52462(11) 0.1190(11) Uani d . 1
O O6 -0.2595(2) 0.0692(2) 0.43504(10) 0.1103(11) Uani d . 1
N N1 -0.10819(14) 0.16234(18) 0.29960(8) 0.0427(5) Uani d . 1
C C1 0.0710(2) 0.3850(3) 0.34544(13) 0.0590(8) Uani d . 1
C C2 -0.0057(2) 0.4742(3) 0.43081(11) 0.0559(8) Uani d . 1
C C3 0.1030(2) 0.3116(3) 0.44377(13) 0.0625(9) Uani d . 1
C C4 -0.1556(2) 0.3200(3) 0.48055(13) 0.0675(9) Uani d . 1
C C5 -0.0514(3) 0.1581(3) 0.49060(14) 0.0747(10) Uani d . 1
C C6 -0.2004(3) 0.1270(3) 0.43469(12) 0.0690(10) Uani d . 1
C C7 -0.13032(19) 0.2773(2) 0.30616(10) 0.0493(7) Uani d . 1
H H7A -0.1892 0.2875 0.2926 0.059 Uiso calc R 1
H H7B -0.0913 0.3204 0.2842 0.059 Uiso calc R 1
C C8 -0.02359(17) 0.1320(2) 0.31746(10) 0.0428(6) Uani d . 1
H H8A 0.0191 0.1737 0.2974 0.051 Uiso calc R 1
H H8B -0.0149 0.0533 0.3096 0.051 Uiso calc R 1
C C9 -0.17766(17) 0.0783(2) 0.30591(11) 0.0481(7) Uani d . 1
H H9A -0.2338 0.1114 0.2970 0.058 Uiso calc R 1
H H9B -0.1802 0.0550 0.3418 0.058 Uiso calc R 1
C C10 -0.16135(16) -0.0230(2) 0.27191(11) 0.0407(6) Uani d . 1
C C11 -0.13325(17) -0.1252(2) 0.29368(11) 0.0433(7) Uani d . 1
C C12 -0.1195(2) -0.1424(3) 0.34751(12) 0.0585(8) Uani d . 1
H H12A -0.1262 -0.0825 0.3702 0.070 Uiso calc R 1
C C13 -0.0968(2) -0.2441(3) 0.36658(13) 0.0716(10) Uani d . 1
H H13A -0.0886 -0.2529 0.4020 0.086 Uiso calc R 1
C C14 -0.0855(2) -0.3366(3) 0.33342(14) 0.0677(9) Uani d . 1
H H14A -0.0710 -0.4061 0.3471 0.081 Uiso calc R 1
C C15 -0.09537(19) -0.3247(2) 0.28227(13) 0.0550(8) Uani d . 1
H H15A -0.0869 -0.3862 0.2608 0.066 Uiso calc R 1
C C16 -0.11872(16) -0.2194(2) 0.26002(11) 0.0413(6) Uani d . 1
C C17 -0.12973(18) -0.2074(2) 0.20710(11) 0.0471(7) Uani d . 1
H H17A -0.1179 -0.2681 0.1856 0.057 Uiso calc R 1
C C18 -0.15776(17) -0.1080(2) 0.18520(11) 0.0434(7) Uani d . 1
C C19 -0.1719(2) -0.0981(3) 0.13090(12) 0.0561(8) Uani d . 1
H H19A -0.1597 -0.1587 0.1095 0.067 Uiso calc R 1
C C20 -0.2025(2) -0.0029(3) 0.11016(12) 0.0638(9) Uani d . 1
H H20A -0.2126 0.0014 0.0747 0.077 Uiso calc R 1
C C21 -0.2193(2) 0.0906(3) 0.14192(12) 0.0592(8) Uani d . 1
H H21A -0.2398 0.1565 0.1272 0.071 Uiso calc R 1
C C22 -0.20588(18) 0.0855(2) 0.19360(12) 0.0500(7) Uani d . 1
H H22A -0.2171 0.1485 0.2137 0.060 Uiso calc R 1
C C23 -0.17492(16) -0.0139(2) 0.21809(10) 0.0400(6) Uani d . 1
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'
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
C1 Fe1 C3 99.59(16) ?
C1 Fe1 C2 98.65(15) ?
C3 Fe1 C2 91.86(14) ?
C1 Fe1 S2 101.50(11) ?
C3 Fe1 S2 87.84(11) ?
C2 Fe1 S2 159.62(10) ?
C1 Fe1 S1 100.98(11) ?
C3 Fe1 S1 158.98(12) ?
C2 Fe1 S1 89.28(10) ?
S2 Fe1 S1 83.90(3) ?
C1 Fe1 Fe2 146.91(10) y
C3 Fe1 Fe2 103.36(12) ?
C2 Fe1 Fe2 104.04(11) ?
S2 Fe1 Fe2 56.42(3) ?
S1 Fe1 Fe2 56.15(3) ?
C5 Fe2 C4 89.64(17) ?
C5 Fe2 C6 98.69(18) ?
C4 Fe2 C6 96.92(15) ?
C5 Fe2 S1 155.70(13) ?
C4 Fe2 S1 89.06(12) ?
C6 Fe2 S1 105.56(12) ?
C5 Fe2 S2 86.13(12) ?
C4 Fe2 S2 153.17(11) ?
C6 Fe2 S2 109.91(10) ?
S1 Fe2 S2 84.16(3) ?
C5 Fe2 Fe1 99.71(13) ?
C4 Fe2 Fe1 98.44(11) ?
C6 Fe2 Fe1 156.02(10) y
S1 Fe2 Fe1 56.56(3) ?
S2 Fe2 Fe1 56.44(3) ?
C7 S1 Fe2 114.67(9) ?
C7 S1 Fe1 108.99(10) ?
Fe2 S1 Fe1 67.30(3) ?
C8 S2 Fe2 116.24(9) ?
C8 S2 Fe1 107.69(9) ?
Fe2 S2 Fe1 67.14(3) ?
C8 N1 C7 115.1(2) ?
C8 N1 C9 116.4(2) ?
C7 N1 C9 118.4(2) ?
O1 C1 Fe1 178.4(3) ?
O2 C2 Fe1 179.5(4) ?
O3 C3 Fe1 179.8(4) ?
O4 C4 Fe2 177.7(4) ?
O5 C5 Fe2 178.5(4) ?
O6 C6 Fe2 177.1(3) ?
N1 C7 S1 120.22(19) ?
N1 C7 H7A 107.3 ?
S1 C7 H7A 107.3 ?
N1 C7 H7B 107.3 ?
S1 C7 H7B 107.3 ?
H7A C7 H7B 106.9 ?
N1 C8 S2 118.21(18) ?
N1 C8 H8A 107.8 ?
S2 C8 H8A 107.8 ?
N1 C8 H8B 107.8 ?
S2 C8 H8B 107.8 ?
H8A C8 H8B 107.1 ?
N1 C9 C10 111.3(2) ?
N1 C9 H9A 109.4 ?
C10 C9 H9A 109.4 ?
N1 C9 H9B 109.4 ?
C10 C9 H9B 109.4 ?
H9A C9 H9B 108.0 ?
C23 C10 C11 120.3(2) ?
C23 C10 C9 119.1(2) ?
C11 C10 C9 120.6(2) ?
C10 C11 C12 124.1(3) ?
C10 C11 C16 118.8(2) ?
C12 C11 C16 117.1(3) ?
C13 C12 C11 121.5(3) ?
C13 C12 H12A 119.2 ?
C11 C12 H12A 119.2 ?
C12 C13 C14 120.8(3) ?
C12 C13 H13A 119.6 ?
C14 C13 H13A 119.6 ?
C15 C14 C13 120.2(3) ?
C15 C14 H14A 119.9 ?
C13 C14 H14A 119.9 ?
C14 C15 C16 121.3(3) ?
C14 C15 H15A 119.3 ?
C16 C15 H15A 119.3 ?
C17 C16 C15 121.2(3) ?
C17 C16 C11 119.8(2) ?
C15 C16 C11 118.9(3) ?
C18 C17 C16 122.0(3) ?
C18 C17 H17A 119.0 ?
C16 C17 H17A 119.0 ?
C17 C18 C19 121.4(3) ?
C17 C18 C23 119.1(2) ?
C19 C18 C23 119.4(3) ?
C20 C19 C18 121.1(3) ?
C20 C19 H19A 119.4 ?
C18 C19 H19A 119.4 ?
C19 C20 C21 120.2(3) ?
C19 C20 H20A 119.9 ?
C21 C20 H20A 119.9 ?
C22 C21 C20 120.8(3) ?
C22 C21 H21A 119.6 ?
C20 C21 H21A 119.6 ?
C21 C22 C23 121.7(3) ?
C21 C22 H22A 119.2 ?
C23 C22 H22A 119.2 ?
C10 C23 C22 123.4(2) ?
C10 C23 C18 119.9(2) ?
C22 C23 C18 116.8(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C1 1.786(4) y
Fe1 C3 1.791(3) y
Fe1 C2 1.792(3) y
Fe1 S2 2.2643(11) y
Fe1 S1 2.2649(11) y
Fe1 Fe2 2.5040(8) y
Fe2 C5 1.783(4) y
Fe2 C4 1.785(3) y
Fe2 C6 1.797(4) y
Fe2 S1 2.2542(10) y
Fe2 S2 2.2639(10) y
S1 C7 1.869(3) ?
S2 C8 1.872(3) ?
O1 C1 1.143(4) ?
O2 C2 1.137(3) ?
O3 C3 1.137(4) ?
O4 C4 1.136(3) ?
O5 C5 1.140(4) ?
O6 C6 1.135(4) ?
N1 C8 1.416(3) ?
N1 C7 1.424(3) ?
N1 C9 1.468(3) ?
C7 H7A 0.9700 ?
C7 H7B 0.9700 ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 C10 1.516(3) ?
C9 H9A 0.9700 ?
C9 H9B 0.9700 ?
C10 C23 1.410(4) ?
C10 C11 1.410(4) ?
C11 C12 1.422(4) ?
C11 C16 1.440(4) ?
C12 C13 1.356(4) ?
C12 H12A 0.9300 ?
C13 C14 1.409(5) ?
C13 H13A 0.9300 ?
C14 C15 1.338(4) ?
C14 H14A 0.9300 ?
C15 C16 1.428(4) ?
C15 H15A 0.9300 ?
C16 C17 1.385(4) ?
C17 C18 1.383(4) ?
C17 H17A 0.9300 ?
C18 C19 1.424(4) ?
C18 C23 1.433(4) ?
C19 C20 1.340(4) ?
C19 H19A 0.9300 ?
C20 C21 1.410(4) ?
C20 H20A 0.9300 ?
C21 C22 1.352(4) ?
C21 H21A 0.9300 ?
C22 C23 1.426(4) ?
C22 H22A 0.9300 ?
