#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:22:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179966 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/60/7026063.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_7026063
loop_
_publ_author_name
'Mayilmurugan, Ramasamy'
'Sankaralingam, Muniyandi'
'Suresh, Eringathodi'
'Palaniandavar, Mallayan'
_publ_section_title
;
 Novel square pyramidal iron(III) complexes of linear tetradentate
 bis(phenolate) ligands as structural and reactive models for
 intradiol-cleaving 3,4-PCD enzymes: Quinone formation vs. intradiol
 cleavage.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9611
_journal_page_last               9625
_journal_paper_doi               10.1039/c0dt00171f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C23 H29 Cl Fe N2 O2'
_chemical_formula_weight         456.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.257(2)
_cell_length_b                   15.3291(17)
_cell_length_c                   7.3121(8)
_cell_measurement_temperature    100(2)
_cell_volume                     2270.6(4)
_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 0.480
_diffrn_measured_fraction_theta_max 0.480
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6558
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_correction_T_min  0.8370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   BRUKER-SADABS
_exptl_crystal_colour            'WINE red'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2487
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1019P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                2256
_reflns_number_total             2487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00171f.txt
_cod_data_source_block           3
_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 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2270.5(4)
_cod_original_sg_symbol_H-M      Cmc21
_cod_database_code               7026063
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
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 0.0000 0.27115(4) 0.36764(11) 0.0308(2) Uani 1 d S
Cl1 Cl 0.0000 0.40096(11) 0.5104(3) 0.0537(5) Uani 1 d S
O1 O 0.06920(16) 0.2063(2) 0.4631(5) 0.0462(8) Uani 1 d .
C6 C 0.1630(2) 0.2327(3) 0.2754(7) 0.0442(11) Uani 1 d .
N1 N 0.06417(16) 0.2989(2) 0.1316(5) 0.0361(8) Uani 1 d .
C2 C 0.1575(2) 0.1056(3) 0.4724(6) 0.0423(10) Uani 1 d .
C1 C 0.12990(18) 0.1820(3) 0.4040(6) 0.0375(10) Uani 1 d .
C8 C 0.0624(3) 0.2277(3) -0.0021(9) 0.0509(13) Uani 1 d .
H8A H 0.0702 0.1730 0.0612 0.061 Uiso 1 calc R
H8B H 0.0981 0.2359 -0.0889 0.061 Uiso 1 calc R
C5 C 0.2244(2) 0.2042(4) 0.2124(7) 0.0483(11) Uani 1 d .
H5 H 0.2467 0.2367 0.1244 0.058 Uiso 1 calc R
C3 C 0.2185(2) 0.0805(3) 0.4065(7) 0.0498(13) Uani 1 d .
H3 H 0.2372 0.0292 0.4507 0.060 Uiso 1 calc R
C7 C 0.1326(2) 0.3141(3) 0.2037(7) 0.0437(10) Uani 1 d .
H7A H 0.1601 0.3373 0.1065 0.052 Uiso 1 calc R
H7B H 0.1309 0.3572 0.3008 0.052 Uiso 1 calc R
C4 C 0.2529(2) 0.1279(4) 0.2789(7) 0.0487(12) Uani 1 d .
C10 C 0.0382(2) 0.3818(3) 0.0543(7) 0.0457(11) Uani 1 d .
H10A H 0.0542 0.3889 -0.0698 0.055 Uiso 1 calc R
H10B H 0.0542 0.4305 0.1264 0.055 Uiso 1 calc R
C12 C 0.3197(2) 0.0979(4) 0.2023(9) 0.0635(15) Uani 1 d .
H12A H 0.3381 0.0540 0.2809 0.095 Uiso 1 calc R
H12B H 0.3493 0.1467 0.1961 0.095 Uiso 1 calc R
H12C H 0.3135 0.0741 0.0820 0.095 Uiso 1 calc R
C11 C 0.1187(3) 0.0492(4) 0.6029(9) 0.0685(17) Uani 1 d .
H11A H 0.1277 0.0669 0.7263 0.103 Uiso 1 calc R
H11B H 0.1312 -0.0107 0.5871 0.103 Uiso 1 calc R
H11C H 0.0724 0.0556 0.5783 0.103 Uiso 1 calc R
C9 C 0.0000 0.2210(6) -0.1031(11) 0.066(2) Uani 1 d S
H9 H 0.0000 0.2128 -0.2291 0.080 Uiso 1 calc SR
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 98.2(2) 4 .
O1 Fe1 N1 87.26(14) 4 4
O1 Fe1 N1 147.62(16) . 4
O1 Fe1 N1 147.62(16) 4 .
O1 Fe1 N1 87.26(14) . .
N1 Fe1 N1 72.36(18) 4 .
O1 Fe1 Cl1 107.45(12) 4 .
O1 Fe1 Cl1 107.45(12) . .
N1 Fe1 Cl1 101.13(11) 4 .
N1 Fe1 Cl1 101.13(11) . .
C1 O1 Fe1 135.5(3) . .
C1 C6 C5 118.4(4) . .
C1 C6 C7 120.5(4) . .
C5 C6 C7 121.0(5) . .
C8 N1 C10 112.0(4) . .
C8 N1 C7 111.9(4) . .
C10 N1 C7 109.1(3) . .
C8 N1 Fe1 111.4(3) . .
C10 N1 Fe1 104.7(3) . .
C7 N1 Fe1 107.4(3) . .
C3 C2 C1 118.0(4) . .
C3 C2 C11 121.9(4) . .
C1 C2 C11 119.9(4) . .
O1 C1 C2 118.8(4) . .
O1 C1 C6 119.9(4) . .
C2 C1 C6 121.3(4) . .
N1 C8 C9 114.1(5) . .
N1 C8 H8A 108.7 . .
C9 C8 H8A 108.7 . .
N1 C8 H8B 108.7 . .
C9 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
C4 C5 C6 121.2(5) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C4 C3 C2 123.0(4) . .
C4 C3 H3 118.5 . .
C2 C3 H3 118.5 . .
C6 C7 N1 112.1(4) . .
C6 C7 H7A 109.2 . .
N1 C7 H7A 109.2 . .
C6 C7 H7B 109.2 . .
N1 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
C3 C4 C5 118.1(4) . .
C3 C4 C12 122.5(5) . .
C5 C4 C12 119.3(5) . .
N1 C10 C10 110.7(2) . 4
N1 C10 H10A 109.5 . .
C10 C10 H10A 109.5 4 .
N1 C10 H10B 109.5 . .
C10 C10 H10B 109.5 4 .
H10A C10 H10B 108.1 . .
C4 C12 H12A 109.5 . .
C4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C2 C11 H11A 109.5 . .
C2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C9 C8 118.9(7) . 4
C8 C9 H9 120.5 . .
C8 C9 H9 120.5 4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.855(3) 4
Fe1 O1 1.855(3) .
Fe1 N1 2.202(4) 4
Fe1 N1 2.202(4) .
Fe1 Cl1 2.2470(18) .
O1 C1 1.355(5) .
C6 C1 1.393(7) .
C6 C5 1.397(7) .
C6 C7 1.486(7) .
N1 C8 1.466(7) .
N1 C10 1.487(6) .
N1 C7 1.502(5) .
C2 C3 1.380(7) .
C2 C1 1.391(6) .
C2 C11 1.509(8) .
C8 C9 1.468(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C5 C4 1.392(8) .
C5 H5 0.9300 .
C3 C4 1.372(8) .
C3 H3 0.9300 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C4 C12 1.535(7) .
C10 C10 1.549(8) 4
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C9 C8 1.468(7) 4
C9 H9 0.9300 .
