#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306332.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_4306332
loop_
_publ_author_name
'Chandan Mukherjee'
'Thomas Weyhermüller'
'Eberhard Bothe'
'Phalguni Chaudhuri'
_publ_section_title
;
Targeted Oxidase Reactivity with a New Redox-Active Ligand Incorporating
N2O2 Donor Atoms. Complexes of Cu(II), Ni(II), Pd(II), Fe(III), and V(V)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11620
_journal_page_last               11632
_journal_paper_doi               10.1021/ic8011734
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C40 H49 Cl Fe N2 O2'
_chemical_formula_weight         681.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.374(5)
_cell_angle_beta                 96.805(5)
_cell_angle_gamma                91.558(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1566(5)
_cell_length_b                   10.1701(5)
_cell_length_c                   19.7866(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1823.07(15)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'735 images at 1.0 deg. stepwise rotation in omega and phi, 80 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            29940
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0323P)²+3.3647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                6183
_reflns_number_total             8345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011734_si_001_5.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               4306332
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.00580(5) 0.35290(4) 0.28340(2) 0.01559(12) Uani 1 1 d . . .
Cl1 Cl 0.09065(8) 0.49478(8) 0.36949(4) 0.02228(18) Uani 1 1 d . . .
O1 O 0.0916(2) 0.18604(19) 0.28920(10) 0.0153(4) Uani 1 1 d . . .
C2 C 0.0297(3) 0.0953(3) 0.32067(14) 0.0138(6) Uani 1 1 d . . .
C3 C 0.0905(3) -0.0300(3) 0.33190(15) 0.0145(6) Uani 1 1 d . . .
C4 C 0.0100(3) -0.1146(3) 0.36504(15) 0.0160(6) Uani 1 1 d . . .
H4 H 0.0478 -0.1992 0.3720 0.019 Uiso 1 1 calc R . .
C5 C -0.1280(3) -0.0843(3) 0.39012(14) 0.0142(6) Uani 1 1 d . . .
C6 C -0.1855(3) 0.0358(3) 0.37956(15) 0.0147(6) Uani 1 1 d . . .
H6 H -0.2765 0.0576 0.3954 0.018 Uiso 1 1 calc R . .
C7 C -0.1095(3) 0.1285(3) 0.34483(14) 0.0139(6) Uani 1 1 d . . .
N8 N -0.1551(3) 0.2481(2) 0.32902(12) 0.0137(5) Uani 1 1 d . . .
C9 C -0.2818(3) 0.2985(3) 0.35591(15) 0.0140(6) Uani 1 1 d . . .
C10 C -0.2825(3) 0.3188(3) 0.42606(15) 0.0161(6) Uani 1 1 d . . .
H10 H -0.1975 0.3009 0.4559 0.019 Uiso 1 1 calc R . .
C11 C -0.4059(3) 0.3650(3) 0.45289(16) 0.0195(7) Uani 1 1 d . . .
H11 H -0.4057 0.3778 0.5010 0.023 Uiso 1 1 calc R . .
C12 C -0.5297(3) 0.3925(3) 0.40977(16) 0.0190(6) Uani 1 1 d . . .
H12 H -0.6151 0.4227 0.4282 0.023 Uiso 1 1 calc R . .
C13 C -0.5288(3) 0.3760(3) 0.33987(16) 0.0162(6) Uani 1 1 d . . .
H13 H -0.6135 0.3966 0.3106 0.019 Uiso 1 1 calc R . .
C14 C -0.4056(3) 0.3295(3) 0.31147(15) 0.0140(6) Uani 1 1 d . . .
C15 C -0.4097(3) 0.3042(3) 0.23593(15) 0.0132(6) Uani 1 1 d . . .
C16 C -0.5197(3) 0.2211(3) 0.19940(16) 0.0174(6) Uani 1 1 d . . .
H16 H -0.5931 0.1825 0.2226 0.021 Uiso 1 1 calc R . .
C17 C -0.5229(3) 0.1941(3) 0.12916(16) 0.0184(6) Uani 1 1 d . . .
H17 H -0.5984 0.1375 0.1045 0.022 Uiso 1 1 calc R . .
C18 C -0.4159(3) 0.2502(3) 0.09549(16) 0.0194(7) Uani 1 1 d . . .
H18 H -0.4160 0.2294 0.0479 0.023 Uiso 1 1 calc R . .
C19 C -0.3083(3) 0.3366(3) 0.13072(15) 0.0172(6) Uani 1 1 d . . .
H19 H -0.2364 0.3765 0.1071 0.021 Uiso 1 1 calc R . .
C20 C -0.3063(3) 0.3643(3) 0.20050(15) 0.0145(6) Uani 1 1 d . . .
N21 N -0.1974(3) 0.4571(2) 0.23854(13) 0.0143(5) Uani 1 1 d . . .
H21 H -0.236(4) 0.496(3) 0.2708(17) 0.017 Uiso 1 1 d . . .
C22 C -0.1317(3) 0.5501(3) 0.19776(15) 0.0150(6) Uani 1 1 d . . .
C23 C -0.2005(3) 0.6626(3) 0.17804(15) 0.0152(6) Uani 1 1 d . . .
H23 H -0.2916 0.6846 0.1937 0.018 Uiso 1 1 calc R . .
C24 C -0.1365(3) 0.7437(3) 0.13518(15) 0.0152(6) Uani 1 1 d . . .
C25 C -0.0049(3) 0.7030(3) 0.11237(14) 0.0149(6) Uani 1 1 d . . .
H25 H 0.0381 0.7555 0.0817 0.018 Uiso 1 1 calc R . .
C26 C 0.0679(3) 0.5898(3) 0.13183(15) 0.0142(6) Uani 1 1 d . . .
C27 C 0.0032(3) 0.5125(3) 0.17735(15) 0.0158(6) Uani 1 1 d . . .
O28 O 0.0628(2) 0.4032(2) 0.20154(11) 0.0192(5) Uani 1 1 d . . .
C29 C 0.2376(3) -0.0647(3) 0.30713(16) 0.0167(6) Uani 1 1 d . . .
C30 C 0.3589(3) 0.0346(3) 0.34222(15) 0.0182(6) Uani 1 1 d . . .
H30A H 0.3331 0.1242 0.3314 0.027 Uiso 1 1 calc R . .
H30B H 0.4530 0.0135 0.3257 0.027 Uiso 1 1 calc R . .
H30C H 0.3676 0.0292 0.3918 0.027 Uiso 1 1 calc R . .
C31 C 0.2829(4) -0.2042(3) 0.32485(18) 0.0235(7) Uani 1 1 d . . .
H31A H 0.2908 -0.2091 0.3744 0.035 Uiso 1 1 calc R . .
H31B H 0.3782 -0.2227 0.3089 0.035 Uiso 1 1 calc R . .
H31C H 0.2084 -0.2694 0.3024 0.035 Uiso 1 1 calc R . .
C32 C 0.2275(3) -0.0620(3) 0.22906(16) 0.0198(7) Uani 1 1 d . . .
H32A H 0.1529 -0.1277 0.2073 0.030 Uiso 1 1 calc R . .
H32B H 0.3231 -0.0826 0.2141 0.030 Uiso 1 1 calc R . .
H32C H 0.2000 0.0259 0.2161 0.030 Uiso 1 1 calc R . .
C33 C -0.2053(3) -0.1884(3) 0.42639(15) 0.0162(6) Uani 1 1 d . . .
C34 C -0.2573(4) -0.3055(3) 0.37450(17) 0.0227(7) Uani 1 1 d . . .
H34A H -0.3296 -0.2758 0.3388 0.034 Uiso 1 1 calc R . .
H34B H -0.3025 -0.3748 0.3978 0.034 Uiso 1 1 calc R . .
H34C H -0.1728 -0.3405 0.3538 0.034 Uiso 1 1 calc R . .
C35 C -0.0970(4) -0.2375(3) 0.48427(17) 0.0248(7) Uani 1 1 d . . .
H35A H -0.0142 -0.2786 0.4648 0.037 Uiso 1 1 calc R . .
H35B H -0.1479 -0.3024 0.5082 0.037 Uiso 1 1 calc R . .
H35C H -0.0603 -0.1626 0.5165 0.037 Uiso 1 1 calc R . .
C36 C -0.3380(4) -0.1340(3) 0.45808(17) 0.0234(7) Uani 1 1 d . . .
H36A H -0.3067 -0.0560 0.4891 0.035 Uiso 1 1 calc R . .
H36B H -0.3800 -0.2017 0.4836 0.035 Uiso 1 1 calc R . .
H36C H -0.4124 -0.1097 0.4218 0.035 Uiso 1 1 calc R . .
C37 C -0.2098(3) 0.8713(3) 0.11524(15) 0.0181(6) Uani 1 1 d . . .
C38 C -0.2104(4) 0.9651(3) 0.17951(17) 0.0273(8) Uani 1 1 d . . .
H38A H -0.2626 0.9220 0.2128 0.041 Uiso 1 1 calc R . .
H38B H -0.2602 1.0457 0.1675 0.041 Uiso 1 1 calc R . .
H38C H -0.1089 0.9877 0.1994 0.041 Uiso 1 1 calc R . .
C39 C -0.1304(4) 0.9416(4) 0.0638(2) 0.0347(9) Uani 1 1 d . . .
H39A H -0.0304 0.9685 0.0844 0.052 Uiso 1 1 calc R . .
H39B H -0.1842 1.0197 0.0510 0.052 Uiso 1 1 calc R . .
H39C H -0.1258 0.8815 0.0230 0.052 Uiso 1 1 calc R . .
C40 C -0.3691(4) 0.8394(3) 0.08315(18) 0.0299(8) Uani 1 1 d . . .
H40A H -0.3695 0.7745 0.0439 0.045 Uiso 1 1 calc R . .
H40B H -0.4140 0.9202 0.0680 0.045 Uiso 1 1 calc R . .
H40C H -0.4253 0.8031 0.1170 0.045 Uiso 1 1 calc R . .
C41 C 0.2111(3) 0.5498(3) 0.10408(15) 0.0178(6) Uani 1 1 d . . .
C42 C 0.3368(3) 0.5492(3) 0.16352(16) 0.0217(7) Uani 1 1 d . . .
H42A H 0.3531 0.6382 0.1863 0.033 Uiso 1 1 calc R . .
H42B H 0.4271 0.5208 0.1456 0.033 Uiso 1 1 calc R . .
H42C H 0.3098 0.4881 0.1963 0.033 Uiso 1 1 calc R . .
C43 C 0.1887(4) 0.4113(3) 0.06633(17) 0.0246(7) Uani 1 1 d . . .
H43A H 0.1597 0.3482 0.0978 0.037 Uiso 1 1 calc R . .
H43B H 0.2807 0.3847 0.0495 0.037 Uiso 1 1 calc R . .
H43C H 0.1113 0.4130 0.0277 0.037 Uiso 1 1 calc R . .
C44 C 0.2596(4) 0.6445(4) 0.05372(17) 0.0253(7) Uani 1 1 d . . .
H44A H 0.1825 0.6464 0.0150 0.038 Uiso 1 1 calc R . .
H44B H 0.3508 0.6145 0.0372 0.038 Uiso 1 1 calc R . .
H44C H 0.2766 0.7333 0.0767 0.038 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'
Cl Cl 0.1484 0.1585 '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
O28 Fe1 O1 98.20(9) . . ?
O28 Fe1 N8 148.62(10) . . ?
O1 Fe1 N8 79.79(9) . . ?
O28 Fe1 N21 79.33(9) . . ?
O1 Fe1 N21 146.61(9) . . ?
N8 Fe1 N21 85.47(9) . . ?
O28 Fe1 Cl1 108.52(7) . . ?
O1 Fe1 Cl1 109.49(6) . . ?
N8 Fe1 Cl1 101.49(7) . . ?
N21 Fe1 Cl1 102.71(7) . . ?
C2 O1 Fe1 117.21(18) . . ?
O1 C2 C3 124.1(3) . . ?
O1 C2 C7 115.8(2) . . ?
C3 C2 C7 120.1(3) . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 C29 123.2(3) . . ?
C2 C3 C29 120.3(3) . . ?
C3 C4 C5 124.7(3) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 C33 122.5(3) . . ?
C4 C5 C33 118.9(3) . . ?
C5 C6 C7 120.1(3) . . ?
N8 C7 C6 126.5(3) . . ?
N8 C7 C2 113.5(3) . . ?
C6 C7 C2 119.9(3) . . ?
C7 N8 C9 119.1(2) . . ?
C7 N8 Fe1 113.4(2) . . ?
C9 N8 Fe1 126.34(18) . . ?
C10 C9 C14 119.9(3) . . ?
C10 C9 N8 120.0(3) . . ?
C14 C9 N8 120.1(3) . . ?
C11 C10 C9 120.6(3) . . ?
C10 C11 C12 120.1(3) . . ?
C13 C12 C11 119.9(3) . . ?
C12 C13 C14 121.2(3) . . ?
C13 C14 C9 118.4(3) . . ?
C13 C14 C15 120.5(3) . . ?
C9 C14 C15 120.9(3) . . ?
C16 C15 C20 118.9(3) . . ?
C16 C15 C14 119.9(3) . . ?
C20 C15 C14 121.3(3) . . ?
C15 C16 C17 120.5(3) . . ?
C18 C17 C16 119.7(3) . . ?
C17 C18 C19 120.5(3) . . ?
C20 C19 C18 119.6(3) . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 N21 120.9(3) . . ?
C15 C20 N21 118.4(3) . . ?
C22 N21 C20 114.9(2) . . ?
C22 N21 Fe1 102.90(17) . . ?
C20 N21 Fe1 110.72(18) . . ?
C23 C22 C27 123.0(3) . . ?
C23 C22 N21 122.6(3) . . ?
C27 C22 N21 114.3(3) . . ?
C22 C23 C24 120.0(3) . . ?
C23 C24 C25 116.9(3) . . ?
C23 C24 C37 120.2(3) . . ?
C25 C24 C37 122.9(3) . . ?
C24 C25 C26 124.3(3) . . ?
C25 C26 C27 117.4(3) . . ?
C25 C26 C41 121.6(3) . . ?
C27 C26 C41 121.0(3) . . ?
O28 C27 C22 118.0(3) . . ?
O28 C27 C26 123.8(3) . . ?
C22 C27 C26 118.2(3) . . ?
C27 O28 Fe1 114.78(19) . . ?
C3 C29 C32 110.4(2) . . ?
C3 C29 C31 111.6(3) . . ?
C32 C29 C31 107.4(3) . . ?
C3 C29 C30 109.3(2) . . ?
C32 C29 C30 110.1(2) . . ?
C31 C29 C30 107.8(2) . . ?
C5 C33 C36 112.0(2) . . ?
C5 C33 C34 108.9(2) . . ?
C36 C33 C34 109.0(3) . . ?
C5 C33 C35 109.8(2) . . ?
C36 C33 C35 107.9(3) . . ?
C34 C33 C35 109.1(3) . . ?
C39 C37 C38 108.5(3) . . ?
C39 C37 C24 112.7(3) . . ?
C38 C37 C24 108.9(2) . . ?
C39 C37 C40 107.9(3) . . ?
C38 C37 C40 109.2(3) . . ?
C24 C37 C40 109.5(3) . . ?
C44 C41 C26 112.5(3) . . ?
C44 C41 C43 107.7(3) . . ?
C26 C41 C43 109.3(3) . . ?
C44 C41 C42 107.5(3) . . ?
C26 C41 C42 109.9(2) . . ?
C43 C41 C42 109.8(3) . . ?
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 O28 1.905(2) . ?
Fe1 O1 1.943(2) . ?
Fe1 N8 2.044(2) . ?
Fe1 N21 2.206(3) . ?
Fe1 Cl1 2.2277(9) . ?
O1 C2 1.305(3) . ?
C2 C3 1.426(4) . ?
C2 C7 1.453(4) . ?
C3 C4 1.371(4) . ?
C3 C29 1.528(4) . ?
C4 C5 1.444(4) . ?
C5 C6 1.364(4) . ?
C5 C33 1.528(4) . ?
C6 C7 1.422(4) . ?
C7 N8 1.345(4) . ?
N8 C9 1.424(4) . ?
C9 C10 1.389(4) . ?
C9 C14 1.409(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.384(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.396(4) . ?
C14 C15 1.493(4) . ?
C15 C16 1.392(4) . ?
C15 C20 1.398(4) . ?
C16 C17 1.393(4) . ?
C17 C18 1.383(4) . ?
C18 C19 1.387(4) . ?
C19 C20 1.386(4) . ?
C20 N21 1.454(4) . ?
N21 C22 1.452(4) . ?
C22 C23 1.381(4) . ?
C22 C27 1.398(4) . ?
C23 C24 1.393(4) . ?
C24 C25 1.398(4) . ?
C24 C37 1.534(4) . ?
C25 C26 1.402(4) . ?
C26 C27 1.411(4) . ?
C26 C41 1.534(4) . ?
C27 O28 1.347(3) . ?
C29 C32 1.539(4) . ?
C29 C31 1.543(4) . ?
C29 C30 1.545(4) . ?
C33 C36 1.530(4) . ?
C33 C34 1.538(4) . ?
C33 C35 1.545(4) . ?
C37 C39 1.527(5) . ?
C37 C38 1.531(4) . ?
C37 C40 1.536(4) . ?
C41 C44 1.532(4) . ?
C41 C43 1.539(4) . ?
C41 C42 1.545(4) . ?
