#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:52:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179868 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/64/7016436.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_7016436
loop_
_publ_author_name
'Sundaravel, Karuppasamy'
'Sankaralingam, Muniyandi'
'Suresh, Eringathodi'
'Palaniandavar, Mallayan'
_publ_section_title
;
 Biomimetic iron(iii) complexes of N(3)O and N(3)O(2) donor ligands:
 protonation of coordinated ethanolate donor enhances dioxygenase
 activity.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8444
_journal_page_last               8458
_journal_paper_doi               10.1039/c1dt10495k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C24 H36 Cl4 Fe2 N10 O10'
_chemical_formula_weight         878.13
_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                90.00
_cell_angle_beta                 90.6750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1513(7)
_cell_length_b                   12.0527(10)
_cell_length_c                   17.3786(15)
_cell_measurement_reflns_used    2346
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.48
_cell_volume                     1707.2(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRAVTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10085
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.5669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   BRUKER-SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCKS
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0606
_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)+(0.0704P)²+6.2085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                3433
_reflns_number_total             3939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10495k.txt
_cod_data_source_block           8mpksm
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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_H-M      P21/c
_cod_database_code               7016436
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_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.52463(6) 0.45048(4) 0.58435(3) 0.01252(16) Uani 1 d .
Cl1 Cl 0.74440(11) 0.45274(8) 0.66980(5) 0.0209(2) Uani 1 d .
N1 N 0.5535(4) 0.2816(3) 0.56853(18) 0.0179(7) Uani 1 d .
N2 N 0.5138(5) 0.1084(3) 0.6029(2) 0.0259(8) Uani 1 d .
N3 N 0.2845(4) 0.3671(3) 0.63214(18) 0.0158(6) Uani 1 d .
N4 N 0.2231(4) 0.6419(3) 0.7212(2) 0.0235(7) Uani 1 d .
N5 N 0.4105(4) 0.5729(3) 0.64599(18) 0.0178(6) Uani 1 d .
O1 O 0.3610(3) 0.4768(2) 0.49747(14) 0.0146(5) Uani 1 d .
C1 C 0.6717(5) 0.2163(3) 0.5338(2) 0.0230(8) Uani 1 d .
H1 H 0.7541 0.2417 0.5017 0.028 Uiso 1 calc R
C2 C 0.6472(6) 0.1099(4) 0.5544(3) 0.0288(9) Uani 1 d .
H2 H 0.7084 0.0489 0.5389 0.035 Uiso 1 calc R
C3 C 0.4622(5) 0.2134(3) 0.6098(2) 0.0192(8) Uani 1 d .
C4 C 0.3261(5) 0.2536(3) 0.6592(2) 0.0192(8) Uani 1 d .
H4B H 0.2315 0.2051 0.6542 0.023 Uiso 1 calc R
H4A H 0.3608 0.2552 0.7128 0.023 Uiso 1 calc R
C5 C 0.2091(5) 0.4360(3) 0.6926(2) 0.0216(8) Uani 1 d .
H5A H 0.2335 0.4050 0.7430 0.026 Uiso 1 calc R
H5B H 0.0910 0.4379 0.6855 0.026 Uiso 1 calc R
C6 C 0.2780(5) 0.5504(3) 0.6868(2) 0.0184(8) Uani 1 d .
C7 C 0.3249(5) 0.7281(4) 0.7011(3) 0.0279(9) Uani 1 d .
H7 H 0.3156 0.8018 0.7161 0.034 Uiso 1 calc R
C8 C 0.4410(5) 0.6846(3) 0.6552(2) 0.0216(8) Uani 1 d .
H8 H 0.5273 0.7236 0.6334 0.026 Uiso 1 calc R
C9 C 0.1916(4) 0.4621(3) 0.5134(2) 0.0180(7) Uani 1 d .
H9B H 0.1294 0.4534 0.4658 0.022 Uiso 1 calc R
H9A H 0.1494 0.5261 0.5407 0.022 Uiso 1 calc R
C10 C 0.1764(5) 0.3593(3) 0.5623(2) 0.0206(8) Uani 1 d .
H10A H 0.0633 0.3503 0.5779 0.025 Uiso 1 calc R
H10B H 0.2069 0.2947 0.5324 0.025 Uiso 1 calc R
C11 C 0.4403(7) 0.0104(4) 0.6387(3) 0.0412(13) Uani 1 d .
H11A H 0.4368 0.0208 0.6934 0.062 Uiso 1 calc R
H11B H 0.5052 -0.0539 0.6273 0.062 Uiso 1 calc R
H11C H 0.3309 0.0002 0.6189 0.062 Uiso 1 calc R
C12 C 0.0752(6) 0.6514(4) 0.7680(3) 0.0316(10) Uani 1 d .
H12A H -0.0173 0.6682 0.7353 0.047 Uiso 1 calc R
H12B H 0.0897 0.7097 0.8051 0.047 Uiso 1 calc R
H12C H 0.0562 0.5826 0.7942 0.047 Uiso 1 calc R
Cl2 Cl 0.07310(16) 0.16467(11) 0.40273(8) 0.0417(3) Uani 1 d .
O2 O -0.0049(5) 0.2693(3) 0.4142(2) 0.0465(9) Uani 1 d .
O3 O 0.2170(6) 0.1727(4) 0.3726(3) 0.0762(16) Uani 1 d .
O4 O -0.0273(6) 0.0938(5) 0.3559(4) 0.0853(19) Uani 1 d .
O5 O 0.1024(10) 0.1154(5) 0.4782(3) 0.109(3) Uani 1 d .
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'
Cl Cl 0.1484 0.1585 '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
O1 Fe1 O1 72.41(11) 3_666 .
O1 Fe1 N5 106.57(12) 3_666 .
O1 Fe1 N5 88.73(12) . .
O1 Fe1 N1 107.07(12) 3_666 .
O1 Fe1 N1 97.48(12) . .
N5 Fe1 N1 146.11(13) . .
O1 Fe1 Cl1 95.22(8) 3_666 .
O1 Fe1 Cl1 166.80(8) . .
N5 Fe1 Cl1 90.50(10) . .
N1 Fe1 Cl1 90.48(9) . .
O1 Fe1 N3 150.04(11) 3_666 .
O1 Fe1 N3 77.74(10) . .
N5 Fe1 N3 74.91(12) . .
N1 Fe1 N3 73.98(12) . .
Cl1 Fe1 N3 114.74(8) . .
C3 N1 C1 106.3(3) . .
C3 N1 Fe1 118.3(3) . .
C1 N1 Fe1 134.2(3) . .
C3 N2 C2 107.0(3) . .
C3 N2 C11 126.3(4) . .
C2 N2 C11 126.7(4) . .
C5 N3 C4 112.8(3) . .
C5 N3 C10 111.5(3) . .
C4 N3 C10 109.2(3) . .
C5 N3 Fe1 111.4(2) . .
C4 N3 Fe1 108.4(2) . .
C10 N3 Fe1 103.0(2) . .
C6 N4 C7 107.6(3) . .
C6 N4 C12 126.5(4) . .
C7 N4 C12 125.7(4) . .
C6 N5 C8 106.5(3) . .
C6 N5 Fe1 120.5(3) . .
C8 N5 Fe1 132.9(3) . .
C9 O1 Fe1 133.0(2) . 3_666
C9 O1 Fe1 117.8(2) . .
Fe1 O1 Fe1 107.59(11) 3_666 .
C2 C1 N1 108.6(4) . .
C2 C1 H1 125.7 . .
N1 C1 H1 125.7 . .
C1 C2 N2 107.1(4) . .
C1 C2 H2 126.4 . .
N2 C2 H2 126.4 . .
N1 C3 N2 111.0(3) . .
N1 C3 C4 122.4(3) . .
N2 C3 C4 126.5(4) . .
N3 C4 C3 106.6(3) . .
N3 C4 H4B 110.4 . .
C3 C4 H4B 110.4 . .
N3 C4 H4A 110.4 . .
C3 C4 H4A 110.4 . .
H4B C4 H4A 108.6 . .
N3 C5 C6 108.1(3) . .
N3 C5 H5A 110.1 . .
C6 C5 H5A 110.1 . .
N3 C5 H5B 110.1 . .
C6 C5 H5B 110.1 . .
H5A C5 H5B 108.4 . .
N5 C6 N4 110.5(4) . .
N5 C6 C5 122.3(3) . .
N4 C6 C5 127.2(3) . .
C8 C7 N4 106.6(4) . .
C8 C7 H7 126.7 . .
N4 C7 H7 126.7 . .
C7 C8 N5 108.7(4) . .
C7 C8 H8 125.6 . .
N5 C8 H8 125.6 . .
O1 C9 C10 107.3(3) . .
O1 C9 H9B 110.2 . .
C10 C9 H9B 110.2 . .
O1 C9 H9A 110.2 . .
C10 C9 H9A 110.2 . .
H9B C9 H9A 108.5 . .
N3 C10 C9 110.7(3) . .
N3 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
N3 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
N2 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N4 C12 H12A 109.5 . .
N4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O3 Cl2 O2 113.4(3) . .
O3 Cl2 O4 109.3(3) . .
O2 Cl2 O4 110.7(3) . .
O3 Cl2 O5 104.8(4) . .
O2 Cl2 O5 107.6(3) . .
O4 Cl2 O5 110.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.921(2) 3_666
Fe1 O1 2.028(3) .
Fe1 N5 2.053(3) .
Fe1 N1 2.067(3) .
Fe1 Cl1 2.3135(10) .
Fe1 N3 2.360(3) .
N1 C3 1.326(5) .
N1 C1 1.388(5) .
N2 C3 1.340(5) .
N2 C2 1.384(5) .
N2 C11 1.466(6) .
N3 C5 1.478(5) .
N3 C4 1.485(5) .
N3 C10 1.494(5) .
N4 C6 1.335(5) .
N4 C7 1.377(5) .
N4 C12 1.466(5) .
N5 C6 1.328(5) .
N5 C8 1.377(5) .
O1 C9 1.423(4) .
O1 Fe1 1.921(2) 3_666
C1 C2 1.347(6) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.492(5) .
C4 H4B 0.9700 .
C4 H4A 0.9700 .
C5 C6 1.492(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C7 C8 1.350(6) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.509(5) .
C9 H9B 0.9700 .
C9 H9A 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
Cl2 O3 1.294(5) .
Cl2 O2 1.427(4) .
Cl2 O4 1.430(4) .
Cl2 O5 1.457(6) .
