#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:39:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179982 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/76/7027604.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027604
loop_
_publ_author_name
'Henderson, William'
'Koh, Lip L.'
'Ranford, John D.'
'Robinson, Ward T.'
'Svensson, Jan O.'
'Vittal, Jagadese J.'
'Wang, Yu M.'
'Xu, Yan'
_publ_section_title
;
 Clusters in bis-tridentate tethered domains of an iron chelating
 drug †
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3341
_journal_paper_doi               10.1039/a904728j
_journal_year                    1999
_chemical_formula_sum            'C24 H32 Fe N4 O6.5'
_chemical_formula_weight         547.5
_chemical_name_systematic
; 
 ? 
;
_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                 98.48(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.135(2)
_cell_length_b                   19.350(4)
_cell_length_c                   12.405(2)
_cell_measurement_temperature    298
_cell_volume                     2643.6(9)
_computing_cell_refinement       SHELEXTL
_computing_data_collection       SHELEXTL
_computing_data_reduction        SHELEXTL
_computing_molecular_graphics    SHELEXTL
_computing_publication_material  SHELEXTL
_computing_structure_refinement  SHELEXTL
_computing_structure_solution    SHELEXTL
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       '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  0.034
_diffrn_reflns_av_sigmaI/netI    2639
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4951
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_type   N/A
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       -0.00011(7)
_refine_ls_extinction_expression Fc^*^=Fc[1+0.002xFc²\sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.90
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          1.439
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[σ²(F)+(0.0002)F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                2639
_reflns_number_total             4696
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            904728jsup1.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2643.6(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7027604
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'
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
Fe Fe 0.2654(1) 0.6669(1) 0.0755(1) 0.054(1) Uani 1 1 d .
O1 O 0.1462(4) 0.7331(2) 0.1031(3) 0.070(2) Uani 1 1 d .
O8 O 0.3805(3) 0.5853(2) 0.0977(3) 0.068(2) Uani 1 1 d .
O1' O 0.3920(4) 0.7344(2) 0.0980(3) 0.067(2) Uani 1 1 d .
O8' O 0.1338(3) 0.6022(2) -0.0086(3) 0.064(2) Uani 1 1 d .
N1 N 0.2436(4) 0.6253(3) 0.2285(4) 0.053(2) Uani 1 1 d .
N2 N 0.3151(5) 0.5680(3) 0.2619(4) 0.065(2) Uani 1 1 d .
N1' N 0.2839(4) 0.6783(2) -0.0914(3) 0.044(2) Uani 1 1 d .
N2' N 0.2085(5) 0.6349(3) -0.1583(4) 0.055(2) Uani 1 1 d .
C1 C 0.0667(6) 0.7379(3) 0.1740(5) 0.057(3) Uani 1 1 d .
C2 C -0.0258(6) 0.7873(4) 0.1572(6) 0.077(3) Uani 1 1 d .
C3 C -0.1053(7) 0.7942(4) 0.2306(7) 0.086(4) Uani 1 1 d .
C4 C -0.0959(7) 0.7547(4) 0.3225(7) 0.096(4) Uani 1 1 d .
C5 C -0.0067(7) 0.7067(4) 0.3393(6) 0.083(3) Uani 1 1 d .
C6 C 0.0770(6) 0.6960(3) 0.2667(5) 0.055(2) Uani 1 1 d .
C7 C 0.1641(6) 0.6423(3) 0.2898(5) 0.060(3) Uani 1 1 d .
C8 C 0.3824(6) 0.5509(3) 0.1865(6) 0.065(3) Uani 1 1 d .
C9 C 0.4576(6) 0.4867(4) 0.2048(6) 0.087(3) Uani 1 1 d .
C10 C 0.4204(8) 0.4334(4) 0.1092(8) 0.118(5) Uani 1 1 d .
C11 C 0.2914(9) 0.4134(5) 0.0928(8) 0.123(5) Uani 1 1 d .
C12 C 0.2563(8) 0.3639(4) -0.0025(9) 0.117(5) Uani 1 1 d .
C1' C 0.4614(6) 0.7678(3) 0.0368(5) 0.054(2) Uani 1 1 d .
C2' C 0.5541(6) 0.8117(3) 0.0857(5) 0.076(3) Uani 1 1 d .
C3' C 0.6253(6) 0.8473(4) 0.0262(6) 0.083(3) Uani 1 1 d .
C4' C 0.6101(6) 0.8419(3) -0.0850(6) 0.077(3) Uani 1 1 d .
C5' C 0.5219(6) 0.7997(3) -0.1351(5) 0.064(3) Uani 1 1 d .
C6' C 0.4452(5) 0.7617(3) -0.0775(4) 0.046(2) Uani 1 1 d .
C7' C 0.3577(5) 0.7166(3) -0.1353(4) 0.050(2) Uani 1 1 d .
C8' C 0.1338(6) 0.5955(3) -0.1097(6) 0.059(3) Uani 1 1 d .
C9' C 0.0554(6) 0.5445(3) -0.1768(5) 0.073(3) Uani 1 1 d .
C10' C 0.0918(7) 0.4708(4) -0.1421(6) 0.086(3) Uani 1 1 d .
C11' C 0.2221(8) 0.4563(4) -0.1505(6) 0.095(4) Uani 1 1 d .
C12' C 0.2673(8) 0.3839(4) -0.1150(8) 0.113(4) Uani 1 1 d .
O2W O 0.2427(5) 0.6250(2) -0.3768(4) 0.096(2) Uiso 1 1 d PG
O4W O 0.0154(43) 0.5323(11) -0.5063(18) 0.248(15) Uiso 0.25 1 d PG
O3W O -0.1214(22) 0.5279(11) -0.4789(30) 0.325(21) Uiso 0.25 1 d PG
O1W O 0.3681(7) 0.5338(3) -0.5162(4) 0.155(3) Uiso 1 1 d PG
H2A H -0.0327 0.8171 0.0947 0.090 Uiso 1 1 calc R
H3A H -0.1709 0.8267 0.2171 0.095 Uiso 1 1 calc R
H4A H -0.1502 0.7613 0.3749 0.110 Uiso 1 1 calc R
H5A H 0.0002 0.6783 0.4033 0.095 Uiso 1 1 calc R
H7A H 0.1638 0.6167 0.3560 0.070 Uiso 1 1 calc R
H9A H 0.4439 0.4662 0.2724 0.100 Uiso 1 1 calc R
H9B H 0.5421 0.4984 0.2102 0.100 Uiso 1 1 calc R
H10A H 0.4682 0.3921 0.1218 0.130 Uiso 1 1 calc R
H10B H 0.4376 0.4539 0.0426 0.130 Uiso 1 1 calc R
H11A H 0.2433 0.4547 0.0812 0.150 Uiso 1 1 calc R
H11B H 0.2743 0.3920 0.1586 0.150 Uiso 1 1 calc R
H12C H 0.1721 0.3525 -0.0042 0.130 Uiso 1 1 calc R
H12D H 0.3012 0.3220 0.0152 0.130 Uiso 1 1 calc R
H2'A H 0.5663 0.8166 0.1636 0.090 Uiso 1 1 calc R
H3'A H 0.6883 0.8767 0.0623 0.095 Uiso 1 1 calc R
H4'A H 0.6593 0.8686 -0.1270 0.085 Uiso 1 1 calc R
H5'A H 0.5125 0.7943 -0.2128 0.080 Uiso 1 1 calc R
H7'A H 0.3549 0.7140 -0.2130 0.060 Uiso 1 1 calc R
H9'A H 0.0650 0.5502 -0.2519 0.085 Uiso 1 1 calc R
H9'B H -0.0281 0.5529 -0.1699 0.085 Uiso 1 1 calc R
H10C H 0.0424 0.4379 -0.1864 0.100 Uiso 1 1 calc R
H10D H 0.0790 0.4648 -0.0679 0.100 Uiso 1 1 calc R
H11C H 0.2708 0.4890 -0.1051 0.120 Uiso 1 1 calc R
H11D H 0.2345 0.4643 -0.2245 0.120 Uiso 1 1 calc R
H12A H 0.2227 0.3517 -0.1643 0.130 Uiso 1 1 calc R
H12B H 0.3516 0.3793 -0.1221 0.130 Uiso 1 1 calc R
H1N H 0.2186 0.6288 -0.2294 0.060 Uiso 1 1 calc R
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
