#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:48:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179207 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313997.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4313997
loop_
_publ_author_name
'David W. Thompson'
'Ryan M. Kretzer'
'Estelle L. Lebeau'
'Donald V. Scaltrito'
'Reza A. Ghiladi'
'Kin-Chung Lam'
'Arnold L. Rheingold'
'Kenneth D. Karlin'
'Gerald J. Meyer'
_publ_section_title
;
 Synthesis, Characterization, and Laser Flash Photolysis Reactivity of a
 Carbonmonoxy Heme Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5211
_journal_page_last               5218
_journal_paper_doi               10.1021/ic026307b
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C60 H52 F8 Fe N4 O4'
_chemical_formula_weight         1100.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 105.3658(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.3216(3)
_cell_length_b                   12.1191(2)
_cell_length_c                   21.0125(2)
_cell_measurement_reflns_used    6122
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     5235.51(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10612
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.8973
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.581
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.581
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                3832
_reflns_number_total             4713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026307bsi20021226_023652_1.cif
_cod_data_source_block           kdk12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5235.51(8)
_cod_database_code               4313997
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.2500 0.7500 0.0000 0.0235(2) Uani 1 2 d S . .
F1 F 0.49887(12) 0.9188(2) 0.05633(16) 0.0653(9) Uani 1 1 d . . .
F2 F 0.47328(11) 0.5763(2) -0.05065(13) 0.0524(7) Uani 1 1 d . . .
F3 F 0.34733(13) 0.6746(2) 0.26626(12) 0.0570(7) Uani 1 1 d . . .
F4 F 0.25253(16) 0.3612(2) 0.14632(16) 0.0706(9) Uani 1 1 d . . .
O1 O 0.22858(12) 0.5943(2) -0.06593(12) 0.0364(6) Uani 1 1 d . . .
N1 N 0.33243(13) 0.6767(2) 0.05856(13) 0.0248(6) Uani 1 1 d . . .
N2 N 0.19549(12) 0.6821(2) 0.05859(13) 0.0243(6) Uani 1 1 d . . .
C1 C 0.41234(15) 0.7464(3) 0.00218(17) 0.0244(7) Uani 1 1 d . . .
C2 C 0.39459(15) 0.6854(3) 0.05140(16) 0.0251(7) Uani 1 1 d . . .
C3 C 0.43895(16) 0.6233(3) 0.10392(17) 0.0308(8) Uani 1 1 d . . .
H3A H 0.4844 0.6144 0.1097 0.037 Uiso 1 1 calc R . .
C4 C 0.40378(17) 0.5807(3) 0.14270(18) 0.0338(9) Uani 1 1 d . . .
H4A H 0.4199 0.5373 0.1812 0.041 Uiso 1 1 calc R . .
C5 C 0.33662(16) 0.6137(3) 0.11447(16) 0.0256(7) Uani 1 1 d . . .
C6 C 0.28404(15) 0.5875(3) 0.14073(16) 0.0259(7) Uani 1 1 d . . .
C7 C 0.21834(16) 0.6190(3) 0.11419(16) 0.0238(7) Uani 1 1 d . . .
C8 C 0.16441(16) 0.5883(3) 0.14086(17) 0.0293(8) Uani 1 1 d . . .
H8A H 0.1668 0.5450 0.1791 0.035 Uiso 1 1 calc R . .
C9 C 0.10973(16) 0.6334(3) 0.10028(17) 0.0291(8) Uani 1 1 d . . .
H9A H 0.0667 0.6273 0.1049 0.035 Uiso 1 1 calc R . .
C10 C 0.12927(14) 0.6924(3) 0.04894(15) 0.0227(7) Uani 1 1 d . . .
C11 C 0.52550(18) 0.8313(3) 0.0325(2) 0.0415(10) Uani 1 1 d . . .
C12 C 0.5914(2) 0.8301(4) 0.0381(3) 0.0521(12) Uani 1 1 d . . .
H12A H 0.6181 0.8901 0.0581 0.063 Uiso 1 1 calc R . .
C13 C 0.61753(19) 0.7413(4) 0.0146(2) 0.0483(11) Uani 1 1 d . . .
H13A H 0.6630 0.7386 0.0191 0.058 Uiso 1 1 calc R . .
C14 C 0.57807(18) 0.6544(4) -0.0160(2) 0.0448(10) Uani 1 1 d . . .
H14A H 0.5959 0.5931 -0.0332 0.054 Uiso 1 1 calc R . .
C15 C 0.51289(16) 0.6600(3) -0.02043(19) 0.0340(9) Uani 1 1 d . . .
C16 C 0.48344(16) 0.7463(3) 0.00389(17) 0.0273(8) Uani 1 1 d . . .
C17 C 0.32980(19) 0.5657(4) 0.26432(19) 0.0415(10) Uani 1 1 d . . .
C18 C 0.3444(2) 0.5078(5) 0.3230(2) 0.0576(14) Uani 1 1 d . . .
H18A H 0.3672 0.5418 0.3632 0.069 Uiso 1 1 calc R . .
C19 C 0.3251(3) 0.3993(5) 0.3213(3) 0.0730(18) Uani 1 1 d . . .
H19A H 0.3330 0.3584 0.3612 0.088 Uiso 1 1 calc R . .
C20 C 0.2941(3) 0.3490(5) 0.2621(3) 0.0677(16) Uani 1 1 d . . .
H20A H 0.2813 0.2738 0.2610 0.081 Uiso 1 1 calc R . .
C21 C 0.2824(2) 0.4102(4) 0.2049(2) 0.0471(11) Uani 1 1 d . . .
C22 C 0.29895(17) 0.5207(3) 0.20327(17) 0.0322(8) Uani 1 1 d . . .
C23 C 0.2412(3) 0.4856(4) -0.0397(3) 0.0660(15) Uani 1 1 d . . .
H23A H 0.2258 0.4778 0.0005 0.079 Uiso 1 1 calc R . .
H23B H 0.2885 0.4701 -0.0281 0.079 Uiso 1 1 calc R . .
C24 C 0.2054(4) 0.4071(5) -0.0924(3) 0.097(2) Uani 1 1 d . . .
H24A H 0.2359 0.3528 -0.1028 0.116 Uiso 1 1 calc R . .
H24B H 0.1716 0.3666 -0.0772 0.116 Uiso 1 1 calc R . .
C25 C 0.1748(3) 0.4750(5) -0.1516(3) 0.0737(17) Uani 1 1 d . . .
H25A H 0.1299 0.4499 -0.1725 0.088 Uiso 1 1 calc R . .
H25B H 0.2005 0.4711 -0.1846 0.088 Uiso 1 1 calc R . .
C26 C 0.1751(2) 0.5904(4) -0.1248(3) 0.0642(15) Uani 1 1 d . . .
H26A H 0.1814 0.6453 -0.1574 0.077 Uiso 1 1 calc R . .
H26B H 0.1335 0.6064 -0.1141 0.077 Uiso 1 1 calc R . .
O2 O 0.5000 0.7968(18) 0.2500 0.319(14) Uani 1 2 d S . .
C31 C 0.5333(8) 0.8668(13) 0.2148(6) 0.203(8) Uani 1 1 d . . .
H31A H 0.5204 0.8491 0.1671 0.244 Uiso 1 1 calc R . .
H31B H 0.5809 0.8580 0.2317 0.244 Uiso 1 1 calc R . .
C32 C 0.5139(6) 0.9769(8) 0.2261(6) 0.147(5) Uani 1 1 d . . .
H32A H 0.5525 1.0257 0.2374 0.176 Uiso 1 1 calc R . .
H32B H 0.4833 1.0057 0.1855 0.176 Uiso 1 1 calc R . .
O3 O 0.4568(8) 0.2707(14) 0.1944(9) 0.182(8) Uani 0.50 1 d P . .
C41 C 0.5000 0.3974(9) 0.2500 0.163(8) Uani 1 2 d S . .
C42 C 0.5127(5) 0.3288(9) 0.2001(5) 0.130(3) Uani 1 1 d . . .
C43 C 0.5444(13) 0.2408(19) 0.2432(14) 0.170(11) Uani 0.50 1 d P . .
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'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 179.997(1) . 7_565 ?
N1 Fe1 N2 89.87(11) . . ?
N1 Fe1 N2 90.13(11) 7_565 . ?
N1 Fe1 N2 90.13(11) . 7_565 ?
N1 Fe1 N2 89.87(11) 7_565 7_565 ?
N2 Fe1 N2 179.996(1) . 7_565 ?
N1 Fe1 O1 89.57(10) . 7_565 ?
N1 Fe1 O1 90.43(10) 7_565 7_565 ?
N2 Fe1 O1 91.21(10) . 7_565 ?
N2 Fe1 O1 88.80(10) 7_565 7_565 ?
N1 Fe1 O1 90.43(10) . . ?
N1 Fe1 O1 89.57(10) 7_565 . ?
N2 Fe1 O1 88.79(10) . . ?
N2 Fe1 O1 91.20(10) 7_565 . ?
O1 Fe1 O1 180.0 7_565 . ?
C23 O1 C26 109.1(3) . . ?
C23 O1 Fe1 122.3(2) . . ?
C26 O1 Fe1 121.6(2) . . ?
C2 N1 C5 106.7(3) . . ?
C2 N1 Fe1 126.5(2) . . ?
C5 N1 Fe1 126.7(2) . . ?
C7 N2 C10 107.1(3) . . ?
C7 N2 Fe1 126.7(2) . . ?
C10 N2 Fe1 126.2(2) . . ?
C10 C1 C2 126.9(3) 7_565 . ?
C10 C1 C16 116.4(3) 7_565 . ?
C2 C1 C16 116.6(3) . . ?
N1 C2 C1 125.2(3) . . ?
N1 C2 C3 109.1(3) . . ?
C1 C2 C3 125.6(3) . . ?
C4 C3 C2 107.6(3) . . ?
C3 C4 C5 107.1(3) . . ?
N1 C5 C6 125.2(3) . . ?
N1 C5 C4 109.5(3) . . ?
C6 C5 C4 125.3(3) . . ?
C5 C6 C7 126.2(3) . . ?
C5 C6 C22 117.2(3) . . ?
C7 C6 C22 116.6(3) . . ?
N2 C7 C6 125.2(3) . . ?
N2 C7 C8 109.4(3) . . ?
C6 C7 C8 125.4(3) . . ?
C9 C8 C7 106.8(3) . . ?
C8 C9 C10 107.3(3) . . ?
N2 C10 C1 125.0(3) . 7_565 ?
N2 C10 C9 109.4(3) . . ?
C1 C10 C9 125.6(3) 7_565 . ?
F1 C11 C12 119.5(4) . . ?
F1 C11 C16 116.9(3) . . ?
C12 C11 C16 123.7(4) . . ?
C13 C12 C11 118.8(4) . . ?
C12 C13 C14 120.6(3) . . ?
C15 C14 C13 118.2(4) . . ?
F2 C15 C14 119.1(3) . . ?
F2 C15 C16 116.6(3) . . ?
C14 C15 C16 124.3(3) . . ?
C15 C16 C11 114.5(3) . . ?
C15 C16 C1 122.9(3) . . ?
C11 C16 C1 122.5(3) . . ?
F3 C17 C18 117.9(4) . . ?
F3 C17 C22 117.7(3) . . ?
C18 C17 C22 124.4(5) . . ?
C19 C18 C17 117.9(5) . . ?
C18 C19 C20 120.8(4) . . ?
C21 C20 C19 118.6(5) . . ?
F4 C21 C20 119.1(5) . . ?
F4 C21 C22 117.3(4) . . ?
C20 C21 C22 123.5(5) . . ?
C17 C22 C21 114.7(4) . . ?
C17 C22 C6 122.3(3) . . ?
C21 C22 C6 123.0(4) . . ?
O1 C23 C24 107.0(4) . . ?
C25 C24 C23 106.8(5) . . ?
C24 C25 C26 104.0(5) . . ?
O1 C26 C25 105.9(4) . . ?
C31 O2 C31 107(2) 2_655 . ?
O2 C31 C32 105.2(15) . . ?
C32 C32 C31 109.8(8) 2_655 . ?
C43 O3 C42 106.9(15) 2_655 . ?
C43 O3 C43 72.4(15) 2_655 . ?
C42 O3 C43 48.9(9) . . ?
C42 C41 C42 108.3(11) 2_655 . ?
O3 C42 C41 92.0(11) . . ?
O3 C42 C43 85.8(14) . . ?
C41 C42 C43 96.8(12) . . ?
O3 C43 C42 106.3(15) 2_655 . ?
O3 C43 O3 101.6(13) 2_655 . ?
C42 C43 O3 45.2(10) . . ?
O3 C43 C43 66.6(11) 2_655 2_655 ?
C42 C43 C43 77.6(17) . 2_655 ?
O3 C43 C43 41.0(13) . 2_655 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.061(3) . ?
Fe1 N1 2.061(3) 7_565 ?
Fe1 N2 2.074(3) . ?
Fe1 N2 2.074(3) 7_565 ?
Fe1 O1 2.314(3) 7_565 ?
Fe1 O1 2.314(3) . ?
F1 C11 1.359(4) . ?
F2 C15 1.365(4) . ?
F3 C17 1.369(5) . ?
F4 C21 1.363(5) . ?
O1 C23 1.425(5) . ?
O1 C26 1.443(5) . ?
N1 C2 1.377(4) . ?
N1 C5 1.384(4) . ?
N2 C7 1.373(4) . ?
N2 C10 1.378(4) . ?
C1 C10 1.409(5) 7_565 ?
C1 C2 1.402(5) . ?
C1 C16 1.507(4) . ?
C2 C3 1.458(5) . ?
C3 C4 1.348(5) . ?
C4 C5 1.453(5) . ?
C5 C6 1.411(5) . ?
C6 C7 1.416(5) . ?
C6 C22 1.504(5) . ?
C7 C8 1.455(5) . ?
C8 C9 1.364(5) . ?
C9 C10 1.444(5) . ?
C10 C1 1.409(5) 7_565 ?
C11 C12 1.378(6) . ?
C11 C16 1.394(5) . ?
C12 C13 1.364(6) . ?
C13 C14 1.393(6) . ?
C14 C15 1.370(5) . ?
C15 C16 1.385(5) . ?
C17 C18 1.380(6) . ?
C17 C22 1.389(5) . ?
C18 C19 1.376(8) . ?
C19 C20 1.385(8) . ?
C20 C21 1.378(6) . ?
C21 C22 1.388(6) . ?
C23 C24 1.505(7) . ?
C24 C25 1.491(8) . ?
C25 C26 1.509(7) . ?
O2 C31 1.430(18) 2_655 ?
O2 C31 1.430(18) . ?
C31 C32 1.436(14) . ?
C32 C32 1.29(2) 2_655 ?
O3 C43 1.37(3) 2_655 ?
O3 C42 1.361(15) . ?
O3 C43 1.91(3) . ?
C41 C42 1.420(10) 2_655 ?
C41 C42 1.420(10) . ?
C42 C43 1.45(2) . ?
C43 O3 1.37(3) 2_655 ?
C43 C43 1.99(4) 2_655 ?
