#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:55:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179135 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/97/4309782.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_4309782
loop_
_publ_author_name
'David P. Goldberg'
'Robert C. di Targiani'
'Frances Namuswe'
'Ellen C. Minnihan'
'SeChin Chang'
'Lev N. Zakharov'
'Arnold L. Rheingold'
_publ_section_title
;
Phosphate Triester Hydrolysis Promoted by an N2S(thiolate)Zn Complex:
Mechanistic Implications for the Metal-Dependent Reactivity of Peptide
Deformylase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7559
_journal_page_last               7569
_journal_paper_doi               10.1021/ic0511571
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C24 H38 Cl2 Fe2 N4 S2'
_chemical_formula_weight         629.30
_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                93.439(17)
_cell_angle_beta                 94.924(18)
_cell_angle_gamma                107.698(17)
_cell_formula_units_Z            2
_cell_length_a                   9.232(3)
_cell_length_b                   9.634(3)
_cell_length_c                   16.524(5)
_cell_measurement_reflns_used    4589
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.6125
_cell_measurement_theta_min      2.3295
_cell_volume                     1389.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.665
_diffrn_measured_fraction_theta_max 0.665
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9485
_diffrn_reflns_theta_full        29.39
_diffrn_reflns_theta_max         29.39
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.6939
_exptl_absorpt_correction_T_min  0.5396
_exptl_absorpt_correction_type   'Empirical from SADABS'
_exptl_crystal_colour            red/brown
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0566
_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)+(0.0460P)²+7.5164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1762
_reflns_number_gt                4012
_reflns_number_total             5093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0511571si20050711_065839.cif
_cod_data_source_block           gold08
_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_original_cell_volume        1389.2(7)
_cod_database_code               4309782
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 0.37139(9) 0.88173(9) 0.27440(4) 0.01883(19) Uani 1 1 d . . .
Fe2 Fe 0.08920(9) 0.55701(9) 0.22459(4) 0.01986(19) Uani 1 1 d . . .
S1 S 0.13282(16) 0.82416(16) 0.19037(8) 0.0220(3) Uani 1 1 d . . .
S2 S 0.21059(15) 0.69106(15) 0.34834(8) 0.0205(3) Uani 1 1 d . . .
C10 C 0.2064(7) 0.8867(6) 0.0959(3) 0.0232(11) Uani 1 1 d . . .
N4 N 0.0382(6) 0.3588(6) 0.3081(3) 0.0254(10) Uani 1 1 d . . .
C17 C -0.2555(6) 0.4374(6) 0.2290(3) 0.0181(10) Uani 1 1 d . . .
N2 N 0.4704(5) 0.8855(5) 0.1572(3) 0.0170(8) Uani 1 1 d . . .
C16 C -0.4104(6) 0.3946(6) 0.1974(3) 0.0214(10) Uani 1 1 d . . .
H16A H -0.4884 0.3546 0.2311 0.026 Uiso 1 1 calc R . .
N3 N -0.1446(5) 0.4905(5) 0.1830(3) 0.0207(9) Uani 1 1 d . . .
N1 N 0.5951(5) 0.8678(6) 0.3306(3) 0.0232(10) Uani 1 1 d . . .
C21 C 0.1161(7) 0.4161(7) 0.3906(4) 0.0268(12) Uani 1 1 d . . .
H21A H 0.1396 0.3347 0.4170 0.032 Uiso 1 1 calc R . .
H21B H 0.0429 0.4460 0.4226 0.032 Uiso 1 1 calc R . .
C23 C 0.3096(8) 0.5890(8) 0.4876(4) 0.0349(14) Uani 1 1 d . . .
H23A H 0.3365 0.5103 0.5139 0.052 Uiso 1 1 calc R . .
H23B H 0.2254 0.6095 0.5131 0.052 Uiso 1 1 calc R . .
H23C H 0.3987 0.6773 0.4940 0.052 Uiso 1 1 calc R . .
C22 C 0.2604(7) 0.5420(7) 0.3973(4) 0.0254(12) Uani 1 1 d . . .
C13 C -0.1827(6) 0.5054(6) 0.1045(3) 0.0220(11) Uani 1 1 d . . .
H13A H -0.1032 0.5452 0.0716 0.026 Uiso 1 1 calc R . .
C9 C 0.3504(6) 0.8417(7) 0.0868(3) 0.0238(11) Uani 1 1 d . . .
H9A H 0.3190 0.7339 0.0759 0.029 Uiso 1 1 calc R . .
H9B H 0.3961 0.8841 0.0383 0.029 Uiso 1 1 calc R . .
C14 C -0.3313(7) 0.4655(7) 0.0696(3) 0.0257(12) Uani 1 1 d . . .
H14A H -0.3544 0.4748 0.0134 0.031 Uiso 1 1 calc R . .
C5 C 0.7104(7) 0.8386(7) 0.2965(3) 0.0241(11) Uani 1 1 d . . .
C1 C 0.6076(7) 0.8918(7) 0.4108(4) 0.0292(12) Uani 1 1 d . . .
H1A H 0.5249 0.9108 0.4349 0.035 Uiso 1 1 calc R . .
C15 C -0.4466(7) 0.4115(7) 0.1181(3) 0.0254(12) Uani 1 1 d . . .
H15A H -0.5507 0.3862 0.0961 0.030 Uiso 1 1 calc R . .
C6 C 0.7059(7) 0.8145(7) 0.2068(4) 0.0284(13) Uani 1 1 d . . .
H6A H 0.7521 0.7362 0.1952 0.034 Uiso 1 1 calc R . .
H6B H 0.7727 0.9050 0.1877 0.034 Uiso 1 1 calc R . .
C19 C -0.1266(8) 0.2963(7) 0.3136(4) 0.0324(13) Uani 1 1 d . . .
H19A H -0.1411 0.2460 0.3642 0.039 Uiso 1 1 calc R . .
H19B H -0.1717 0.2217 0.2670 0.039 Uiso 1 1 calc R . .
C18 C -0.2137(7) 0.4084(7) 0.3137(3) 0.0272(12) Uani 1 1 d . . .
H18A H -0.3076 0.3709 0.3409 0.033 Uiso 1 1 calc R . .
H18B H -0.1492 0.5007 0.3448 0.033 Uiso 1 1 calc R . .
C12 C 0.2337(8) 1.0521(7) 0.0993(4) 0.0320(13) Uani 1 1 d . . .
H12A H 0.2738 1.0889 0.0490 0.048 Uiso 1 1 calc R . .
H12B H 0.3077 1.1008 0.1463 0.048 Uiso 1 1 calc R . .
H12C H 0.1370 1.0723 0.1047 0.048 Uiso 1 1 calc R . .
C20 C 0.0912(8) 0.2388(7) 0.2752(4) 0.0356(15) Uani 1 1 d . . .
H20A H 0.0683 0.1591 0.3110 0.053 Uiso 1 1 calc R . .
H20B H 0.2019 0.2753 0.2724 0.053 Uiso 1 1 calc R . .
H20C H 0.0388 0.2024 0.2204 0.053 Uiso 1 1 calc R . .
C2 C 0.7337(8) 0.8908(9) 0.4616(4) 0.0391(17) Uani 1 1 d . . .
H2A H 0.7391 0.9107 0.5190 0.047 Uiso 1 1 calc R . .
C8 C 0.5780(8) 1.0322(7) 0.1504(4) 0.0319(13) Uani 1 1 d . . .
H8A H 0.6212 1.0332 0.0982 0.048 Uiso 1 1 calc R . .
H8B H 0.6606 1.0558 0.1953 0.048 Uiso 1 1 calc R . .
H8C H 0.5236 1.1049 0.1532 0.048 Uiso 1 1 calc R . .
C7 C 0.5521(6) 0.7736(6) 0.1552(3) 0.0222(10) Uani 1 1 d . . .
H7A H 0.5680 0.7520 0.0979 0.027 Uiso 1 1 calc R . .
H7B H 0.4848 0.6824 0.1733 0.027 Uiso 1 1 calc R . .
C11 C 0.0949(7) 0.8136(8) 0.0227(4) 0.0322(13) Uani 1 1 d . . .
H11A H 0.1378 0.8500 -0.0270 0.048 Uiso 1 1 calc R . .
H11B H -0.0013 0.8355 0.0268 0.048 Uiso 1 1 calc R . .
H11C H 0.0754 0.7075 0.0207 0.048 Uiso 1 1 calc R . .
C4 C 0.8402(7) 0.8345(8) 0.3431(4) 0.0315(13) Uani 1 1 d . . .
H4A H 0.9209 0.8142 0.3178 0.038 Uiso 1 1 calc R . .
C3 C 0.8518(8) 0.8601(9) 0.4263(4) 0.0402(17) Uani 1 1 d . . .
H3A H 0.9400 0.8566 0.4592 0.048 Uiso 1 1 calc R . .
Cl1 Cl 0.42113(18) 1.11376(16) 0.33592(9) 0.0286(3) Uani 1 1 d . . .
Cl2 Cl 0.18774(17) 0.45432(17) 0.12379(8) 0.0282(3) Uani 1 1 d . . .
C24 C 0.3905(7) 0.5069(7) 0.3580(4) 0.0287(13) Uani 1 1 d . . .
H24A H 0.4158 0.4279 0.3848 0.043 Uiso 1 1 calc R . .
H24B H 0.4806 0.5942 0.3640 0.043 Uiso 1 1 calc R . .
H24C H 0.3585 0.4760 0.2999 0.043 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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N2 Fe1 N1 85.92(16) . . ?
N2 Fe1 Cl1 111.30(12) . . ?
N1 Fe1 Cl1 91.41(14) . . ?
N2 Fe1 S1 84.39(12) . . ?
N1 Fe1 S1 161.15(13) . . ?
Cl1 Fe1 S1 107.18(6) . . ?
N2 Fe1 S2 134.96(12) . . ?
N1 Fe1 S2 96.06(14) . . ?
Cl1 Fe1 S2 113.62(6) . . ?
S1 Fe1 S2 79.64(6) . . ?
N3 Fe2 Cl2 102.30(13) . . ?
N3 Fe2 S2 127.68(12) . . ?
Cl2 Fe2 S2 129.92(6) . . ?
N3 Fe2 N4 88.28(19) . . ?
Cl2 Fe2 N4 97.80(12) . . ?
S2 Fe2 N4 82.39(14) . . ?
N3 Fe2 S1 93.79(14) . . ?
Cl2 Fe2 S1 104.78(6) . . ?
S2 Fe2 S1 77.69(5) . . ?
N4 Fe2 S1 156.30(13) . . ?
C10 S1 Fe1 98.5(2) . . ?
C10 S1 Fe2 121.39(18) . . ?
Fe1 S1 Fe2 86.31(5) . . ?
C22 S2 Fe2 97.7(2) . . ?
C22 S2 Fe1 128.32(19) . . ?
Fe2 S2 Fe1 90.55(6) . . ?
C11 C10 C12 109.0(5) . . ?
C11 C10 C9 106.3(5) . . ?
C12 C10 C9 114.1(5) . . ?
C11 C10 S1 111.6(4) . . ?
C12 C10 S1 107.7(4) . . ?
C9 C10 S1 108.2(3) . . ?
C19 N4 C21 108.7(4) . . ?
C19 N4 C20 106.9(5) . . ?
C21 N4 C20 110.6(4) . . ?
C19 N4 Fe2 111.3(3) . . ?
C21 N4 Fe2 107.7(4) . . ?
C20 N4 Fe2 111.7(4) . . ?
N3 C17 C16 121.8(5) . . ?
N3 C17 C18 118.5(5) . . ?
C16 C17 C18 119.4(5) . . ?
C8 N2 C9 110.8(4) . . ?
C8 N2 C7 110.2(4) . . ?
C9 N2 C7 106.1(4) . . ?
C8 N2 Fe1 109.9(3) . . ?
C9 N2 Fe1 111.8(3) . . ?
C7 N2 Fe1 107.8(3) . . ?
C15 C16 C17 118.9(5) . . ?
C17 N3 C13 118.5(5) . . ?
C17 N3 Fe2 124.5(4) . . ?
C13 N3 Fe2 117.0(4) . . ?
C1 N1 C5 118.3(5) . . ?
C1 N1 Fe1 110.9(3) . . ?
C5 N1 Fe1 130.9(4) . . ?
N4 C21 C22 117.6(5) . . ?
C21 C22 C23 107.4(5) . . ?
C21 C22 C24 113.9(5) . . ?
C23 C22 C24 109.5(5) . . ?
C21 C22 S2 106.3(4) . . ?
C23 C22 S2 109.1(4) . . ?
C24 C22 S2 110.5(4) . . ?
N3 C13 C14 122.8(5) . . ?
N2 C9 C10 116.3(4) . . ?
C13 C14 C15 118.4(5) . . ?
N1 C5 C4 121.5(5) . . ?
N1 C5 C6 121.2(5) . . ?
C4 C5 C6 117.3(5) . . ?
N1 C1 C2 123.7(5) . . ?
C16 C15 C14 119.6(5) . . ?
C5 C6 C7 118.7(5) . . ?
N4 C19 C18 114.3(5) . . ?
C17 C18 C19 110.5(5) . . ?
C1 C2 C3 117.8(6) . . ?
N2 C7 C6 116.1(5) . . ?
C3 C4 C5 119.5(5) . . ?
C4 C3 C2 119.1(5) . . ?
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 N2 2.209(4) . ?
Fe1 N1 2.236(5) . ?
Fe1 Cl1 2.2943(17) . ?
Fe1 S1 2.3931(18) . ?
Fe1 S2 2.4481(17) . ?
Fe2 N3 2.096(5) . ?
Fe2 Cl2 2.2783(14) . ?
Fe2 S2 2.3484(17) . ?
Fe2 N4 2.378(5) . ?
Fe2 S1 2.5863(18) . ?
S1 C10 1.819(5) . ?
S2 C22 1.845(5) . ?
C10 C11 1.503(9) . ?
C10 C12 1.532(8) . ?
C10 C9 1.535(7) . ?
N4 C19 1.470(9) . ?
N4 C21 1.477(8) . ?
N4 C20 1.479(7) . ?
C17 N3 1.322(7) . ?
C17 C16 1.405(7) . ?
C17 C18 1.486(7) . ?
N2 C8 1.477(8) . ?
N2 C9 1.481(7) . ?
N2 C7 1.492(6) . ?
C16 C15 1.356(8) . ?
N3 C13 1.343(7) . ?
N1 C1 1.321(7) . ?
N1 C5 1.340(6) . ?
C21 C22 1.495(9) . ?
C23 C22 1.522(9) . ?
C22 C24 1.528(7) . ?
C13 C14 1.371(8) . ?
C14 C15 1.381(8) . ?
C5 C4 1.380(8) . ?
C5 C6 1.482(8) . ?
C1 C2 1.378(8) . ?
C6 C7 1.520(8) . ?
C19 C18 1.530(8) . ?
C2 C3 1.378(9) . ?
C4 C3 1.371(9) . ?
