#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/91/7009110.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_7009110
loop_
_publ_author_name
'Shyu, Huey-Lih'
'Wei, Ho-Hsiang'
'Lee, Gene-Hsaing'
'Wang, Yu'
_publ_section_title
;
 Structure, magnetic properties and epoxidation activity of iron(III)
 salicylaldimine complexes
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              915
_journal_paper_doi               10.1039/a908648j
_journal_year                    2000
_chemical_formula_moiety         'C20 H21 N3 O2 Fe Cl '
_chemical_formula_sum            'C20 H21 Cl Fe N3 O2'
_chemical_formula_weight         426.70
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.701(4)
_cell_length_b                   13.552(4)
_cell_length_c                   19.941(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      10.68
_cell_measurement_theta_min      8.60
_cell_volume                     3972.8(17)
_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEP'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3490
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.90
_exptl_absorpt_correction_T_max  0.8436
_exptl_absorpt_correction_T_min  0.7937
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             1772.12
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.36
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     229
_refine_ls_number_reflns         1370
_refine_ls_R_factor_all          0.160
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+0.0002F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.062
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1370
_reflns_number_total             3490
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            a908648j.txt
_cod_data_source_block           ic5154
_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:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0002F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+0.0002F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3972.7(16)
_cod_original_formula_sum        'C20 H21 N3 O2 Fe Cl '
_cod_database_code               7009110
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Fe 0.31708(8) 0.19296(8) 0.13158(6) 0.0439(6) Uani ? . Fe
Cl 0.19275(14) 0.14364(16) 0.05721(11) 0.0563(13) Uani ? . Cl
O1 0.3766(3) 0.0719(3) 0.1415(3) 0.051(3) Uani ? . O
O2 0.2603(3) 0.1812(3) 0.21490(23) 0.044(3) Uani ? . O
N1 0.4052(4) 0.2383(4) 0.0624(3) 0.039(4) Uani ? . N
N2 0.2818(4) 0.3316(4) 0.1262(3) 0.039(4) Uani ? . N
C1 0.3905(5) 0.3418(5) 0.0366(4) 0.043(5) Uani ? . C
C2 0.2962(5) 0.3701(5) 0.0588(4) 0.049(5) Uani ? . C
C3 0.4606(5) 0.4080(6) 0.0706(4) 0.054(5) Uani ? . C
C4 0.3987(6) 0.3466(7) -0.0384(4) 0.068(6) Uani ? . C
C5 0.4759(5) 0.1908(6) 0.0451(4) 0.045(5) Uani ? . C
C6 0.5045(5) 0.0971(5) 0.0695(4) 0.039(4) Uani ? . C
C7 0.5867(5) 0.0579(6) 0.0460(4) 0.056(5) Uani ? . C
C8 0.6193(5) -0.0299(6) 0.0693(4) 0.059(5) Uani ? . C
C9 0.5739(6) -0.0810(6) 0.1180(4) 0.060(6) Uani ? . C
C10 0.4917(5) -0.0460(6) 0.1417(4) 0.050(5) Uani ? . C
C11 0.4558(5) 0.0432(5) 0.1174(4) 0.040(5) Uani ? . C
C12 0.2518(5) 0.3846(5) 0.1739(4) 0.051(5) Uani ? . C
C13 0.2312(5) 0.3506(5) 0.2394(4) 0.042(5) Uani ? . C
C14 0.2035(5) 0.4209(6) 0.2868(5) 0.069(6) Uani ? . C
C15 0.1817(6) 0.3934(7) 0.3493(5) 0.075(6) Uani ? . C
C16 0.1882(5) 0.2958(7) 0.3677(4) 0.065(6) Uani ? . C
C17 0.2148(5) 0.2260(6) 0.3217(4) 0.054(5) Uani ? . C
C18 0.2366(5) 0.2516(6) 0.2570(4) 0.040(5) Uani ? . C
N3 -0.0365(5) 0.2629(6) 0.2734(4) 0.100(3) Uiso ? . N
C19 -0.0070(6) 0.2008(7) 0.2457(5) 0.076(3) Uiso ? . C
C20 0.0331(7) 0.1181(8) 0.2131(5) 0.105(4) Uiso ? . C
H2a 0.252 0.344 0.029 0.0589 Uiso ? . H
H2b 0.288 0.440 0.057 0.0589 Uiso ? . H
H3a 0.456 0.475 0.057 0.0636 Uiso ? . H
H3b 0.455 0.406 0.118 0.0636 Uiso ? . H
H3c 0.521 0.387 0.061 0.0636 Uiso ? . H
H4a 0.390 0.411 -0.056 0.0775 Uiso ? . H
H4b 0.456 0.325 -0.054 0.0775 Uiso ? . H
H4c 0.356 0.305 -0.060 0.0775 Uiso ? . H
H5 0.514 0.221 0.012 0.0544 Uiso ? . H
H7 0.621 0.093 0.013 0.0650 Uiso ? . H
H8 0.675 -0.057 0.053 0.0685 Uiso ? . H
H9 0.599 -0.140 0.136 0.0695 Uiso ? . H
H10 0.458 -0.085 0.173 0.0602 Uiso ? . H
H12 0.241 0.452 0.164 0.0606 Uiso ? . H
H14 0.197 0.488 0.273 0.0782 Uiso ? . H
H15 0.165 0.442 0.381 0.0840 Uiso ? . H
H16 0.172 0.277 0.412 0.0751 Uiso ? . H
H17 0.218 0.159 0.335 0.0635 Uiso ? . H
H20a 0.002 0.096 0.174 0.1131 Uiso ? . H
H20b 0.094 0.129 0.199 0.1131 Uiso ? . H
H20c 0.037 0.060 0.240 0.1131 Uiso ? . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.002 0.002 'International Tables Vol. IV Table 2.2B'
H ? 0.000 0.000 'International Tables Vol. IV Table 2.2B'
N ? 0.004 0.003 'International Tables Vol. IV Table 2.2B'
O ? 0.008 0.006 'International Tables Vol. IV Table 2.2B'
Fe ? 0.301 0.845 'International Tables Vol. IV Table 2.2B'
Cl ? 0.132 0.159 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
6 0 -4
5 1 -6
2 -6 0
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl Fe O1 100.02(18) ? ? ? ?
Cl Fe O2 100.49(17) ? ? ? ?
Cl Fe N1 98.62(18) ? ? ? ?
Cl Fe N2 91.79(18) ? ? ? ?
O1 Fe O2 92.32(22) ? ? ? ?
O1 Fe N1 92.29(22) ? ? ? ?
O1 Fe N2 167.06(23) ? ? ? ?
O2 Fe N1 159.23(24) ? ? ? ?
O2 Fe N2 90.68(23) ? ? ? ?
N1 Fe N2 80.65(24) ? ? ? ?
Fe O1 C11 129.3(4) ? ? ? ?
Fe O2 C18 128.6(5) ? ? ? ?
Fe N1 C1 115.5(4) ? ? ? ?
Fe N1 C5 124.3(5) ? ? ? ?
C1 N1 C5 119.7(6) ? ? ? ?
Fe N2 C2 110.9(4) ? ? ? ?
Fe N2 C12 126.5(5) ? ? ? ?
C2 N2 C12 122.6(6) ? ? ? ?
N1 C1 C2 105.6(5) ? ? ? ?
N1 C1 C3 107.5(6) ? ? ? ?
N1 C1 C4 111.6(6) ? ? ? ?
C2 C1 C3 110.0(7) ? ? ? ?
C2 C1 C4 110.8(6) ? ? ? ?
C3 C1 C4 111.2(6) ? ? ? ?
N2 C2 C1 108.2(6) ? ? ? ?
N1 C5 C6 127.0(6) ? ? ? ?
C5 C6 C7 118.6(7) ? ? ? ?
C5 C6 C11 123.2(6) ? ? ? ?
C7 C6 C11 118.1(7) ? ? ? ?
C6 C7 C8 121.3(7) ? ? ? ?
C7 C8 C9 120.8(7) ? ? ? ?
C8 C9 C10 119.8(7) ? ? ? ?
C9 C10 C11 120.4(7) ? ? ? ?
O1 C11 C6 123.1(7) ? ? ? ?
O1 C11 C10 117.4(6) ? ? ? ?
C6 C11 C10 119.5(6) ? ? ? ?
N2 C12 C13 125.5(7) ? ? ? ?
C12 C13 C14 117.6(7) ? ? ? ?
C12 C13 C18 122.3(7) ? ? ? ?
C14 C13 C18 120.2(7) ? ? ? ?
C13 C14 C15 120.5(8) ? ? ? ?
C14 C15 C16 119.9(8) ? ? ? ?
C15 C16 C17 120.1(8) ? ? ? ?
C16 C17 C18 121.3(8) ? ? ? ?
O2 C18 C13 123.6(7) ? ? ? ?
O2 C18 C17 118.5(7) ? ? ? ?
C13 C18 C17 117.9(7) ? ? ? ?
N3 C19 C20 176.8(11) ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe Cl 2.4468(24) ? ? ?
Fe O1 1.869(5) ? ? ?
Fe O2 1.866(5) ? ? ?
Fe N1 1.990(6) ? ? ?
Fe N2 1.953(5) ? ? ?
O1 C11 1.318(8) ? ? ?
O2 C18 1.317(9) ? ? ?
N1 C1 1.508(9) ? ? ?
N1 C5 1.270(10) ? ? ?
N2 C2 1.458(10) ? ? ?
N2 C12 1.270(10) ? ? ?
C1 C2 1.505(10) ? ? ?
C1 C3 1.525(10) ? ? ?
C1 C4 1.502(11) ? ? ?
C5 C6 1.423(11) ? ? ?
C6 C7 1.401(10) ? ? ?
C6 C11 1.400(10) ? ? ?
C7 C8 1.364(12) ? ? ?
C8 C9 1.367(12) ? ? ?
C9 C10 1.382(11) ? ? ?
C10 C11 1.406(11) ? ? ?
C12 C13 1.419(11) ? ? ?
C13 C14 1.402(11) ? ? ?
C13 C18 1.389(11) ? ? ?
C14 C15 1.339(13) ? ? ?
C15 C16 1.377(13) ? ? ?
C16 C17 1.375(11) ? ? ?
C17 C18 1.373(11) ? ? ?
N3 C19 1.096(13) ? ? ?
C19 C20 1.423(15) ? ? ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
