#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309312.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_4309312
loop_
_publ_author_name
'Akhilesh Kumar Singh'
'Rabindranath Mukherjee'
_publ_contact_author
; Rabindranath Mukherjee
  Department of Chemistry
  Indian Institute of Technology
  Kanpur 208016
  INDIA
;
_publ_contact_author_email       RNM@IITK.AC.IN
_publ_contact_author_fax         '+91 (512) 2597437'
_publ_contact_author_phone       '+91 (512) 2597437'
_publ_section_title
;
Bivalent and Trivalent Iron Complexes of Acyclic Hexadentate Ligands
Providing Pyridyl/Pyrazine-Amide-Thioether Coordination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5813
_journal_page_last               5819
_journal_paper_doi               10.1021/ic050057s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C25 H18 Cl2 Fe N6 O2 S2'
_chemical_formula_sum            'C25 H18 Cl2 Fe N6 O2 S2'
_chemical_formula_weight         625.32
_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                105.886(2)
_cell_angle_beta                 98.377(2)
_cell_angle_gamma                103.353(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5082(14)
_cell_length_b                   10.6166(15)
_cell_length_c                   13.924(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1282.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8344
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0474
_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)+(0.0558P)²+0.4031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                4657
_reflns_number_total             6033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050057ssi20050429_104514_1.cif
_cod_data_source_block           '[Fe(II)bpzctb].CH2Cl2'
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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               4309312
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
Fe Fe 0.21075(4) 0.16658(4) 0.29031(3) 0.00878(11) Uani 1 1 d . . .
S1 S 0.38232(7) 0.18116(7) 0.19611(5) 0.01103(15) Uani 1 1 d . . .
S2 S 0.17352(7) 0.36036(7) 0.27359(5) 0.01048(15) Uani 1 1 d . . .
Cl1 Cl 0.50946(10) -0.35276(9) 0.09334(7) 0.0335(2) Uani 1 1 d . . .
Cl2 Cl 0.59282(9) -0.06005(9) 0.20509(7) 0.0293(2) Uani 1 1 d . . .
O1 O 0.4233(2) 0.3049(2) 0.59051(15) 0.0172(5) Uani 1 1 d . . .
O2 O -0.1163(2) -0.1513(2) 0.08626(15) 0.0160(4) Uani 1 1 d . . .
N1 N 0.0946(2) 0.1684(2) 0.39325(17) 0.0107(5) Uani 1 1 d . . .
N2 N -0.0381(3) 0.1719(3) 0.56096(19) 0.0209(6) Uani 1 1 d . . .
N3 N 0.3745(2) 0.2563(2) 0.41195(17) 0.0119(5) Uani 1 1 d . . .
N4 N 0.0386(3) 0.0705(2) 0.17510(17) 0.0116(5) Uani 1 1 d . . .
N5 N 0.1846(3) -0.2980(3) 0.24284(19) 0.0176(5) Uani 1 1 d . . .
N6 N 0.2131(2) -0.0190(2) 0.28119(17) 0.0114(5) Uani 1 1 d . . .
C1 C -0.0533(3) 0.1262(3) 0.3813(2) 0.0152(6) Uani 1 1 d . . .
C2 C -0.1174(3) 0.1278(3) 0.4646(2) 0.0190(7) Uani 1 1 d . . .
C3 C 0.1085(3) 0.2167(3) 0.5722(2) 0.0180(6) Uani 1 1 d . . .
C4 C 0.1773(3) 0.2151(3) 0.4904(2) 0.0121(6) Uani 1 1 d . . .
C5 C 0.3411(3) 0.2651(3) 0.5029(2) 0.0123(6) Uani 1 1 d . . .
C6 C 0.5201(3) 0.3051(3) 0.3999(2) 0.0116(6) Uani 1 1 d . . .
C7 C 0.6445(3) 0.3824(3) 0.4791(2) 0.0130(6) Uani 1 1 d . . .
C8 C 0.7802(3) 0.4291(3) 0.4572(2) 0.0163(6) Uani 1 1 d . . .
C9 C 0.7985(3) 0.3991(3) 0.3569(2) 0.0180(6) Uani 1 1 d . . .
C10 C 0.6783(3) 0.3205(3) 0.2775(2) 0.0152(6) Uani 1 1 d . . .
C11 C 0.5399(3) 0.2762(3) 0.2986(2) 0.0123(6) Uani 1 1 d . . .
C12 C 0.3563(3) 0.3136(3) 0.1399(2) 0.0131(6) Uani 1 1 d . . .
C13 C 0.3218(3) 0.4278(3) 0.2154(2) 0.0133(6) Uani 1 1 d . . .
C14 C 0.0196(3) 0.2874(3) 0.1663(2) 0.0115(6) Uani 1 1 d . . .
C15 C -0.0436(3) 0.3725(3) 0.1257(2) 0.0152(6) Uani 1 1 d . . .
C16 C -0.1673(3) 0.3166(3) 0.0459(2) 0.0174(6) Uani 1 1 d . . .
C17 C -0.2289(3) 0.1759(3) 0.0099(2) 0.0166(6) Uani 1 1 d . . .
C18 C -0.1667(3) 0.0902(3) 0.0494(2) 0.0148(6) Uani 1 1 d . . .
C19 C -0.0385(3) 0.1446(3) 0.1287(2) 0.0116(6) Uani 1 1 d . . .
C20 C -0.0061(3) -0.0666(3) 0.1492(2) 0.0120(6) Uani 1 1 d . . .
C21 C 0.1003(3) -0.1156(3) 0.2100(2) 0.0122(6) Uani 1 1 d . . .
C22 C 0.0874(3) -0.2526(3) 0.1925(2) 0.0166(6) Uani 1 1 d . . .
C23 C 0.2964(3) -0.2011(3) 0.3142(2) 0.0164(6) Uani 1 1 d . . .
C24 C 0.3110(3) -0.0628(3) 0.3342(2) 0.0141(6) Uani 1 1 d . . .
C25 C 0.6279(4) -0.2174(4) 0.2001(3) 0.0244(7) Uani 1 1 d . . .
H1 H -0.116(3) 0.099(3) 0.314(2) 0.015(8) Uiso 1 1 d . . .
H2 H -0.224(4) 0.097(3) 0.449(2) 0.020(9) Uiso 1 1 d . . .
H3 H 0.166(4) 0.247(3) 0.640(2) 0.019(9) Uiso 1 1 d . . .
H7 H 0.644(3) 0.408(3) 0.548(2) 0.018(9) Uiso 1 1 d . . .
H8 H 0.857(4) 0.477(3) 0.512(3) 0.023(9) Uiso 1 1 d . . .
H9 H 0.898(4) 0.432(3) 0.339(2) 0.018(8) Uiso 1 1 d . . .
H10 H 0.691(3) 0.300(3) 0.213(2) 0.004(7) Uiso 1 1 d . . .
H12A H 0.274(3) 0.262(3) 0.080(2) 0.001(7) Uiso 1 1 d . . .
H12B H 0.440(3) 0.345(3) 0.119(2) 0.010(8) Uiso 1 1 d . . .
H13A H 0.287(3) 0.485(3) 0.183(2) 0.016(8) Uiso 1 1 d . . .
H13B H 0.406(3) 0.483(3) 0.275(2) 0.005(7) Uiso 1 1 d . . .
H15 H -0.002(3) 0.468(3) 0.156(2) 0.009(7) Uiso 1 1 d . . .
H16 H -0.204(3) 0.378(3) 0.020(2) 0.013(8) Uiso 1 1 d . . .
H17 H -0.306(3) 0.139(3) -0.041(2) 0.001(7) Uiso 1 1 d . . .
H18 H -0.208(4) -0.007(4) 0.022(3) 0.027(9) Uiso 1 1 d . . .
H22 H 0.012(3) -0.315(3) 0.142(2) 0.013(8) Uiso 1 1 d . . .
H23 H 0.363(3) -0.227(3) 0.353(2) 0.014(8) Uiso 1 1 d . . .
H24 H 0.387(3) 0.004(3) 0.382(2) 0.010(8) Uiso 1 1 d . . .
H25A H 0.607(4) -0.242(3) 0.259(3) 0.026(9) Uiso 1 1 d . . .
H25B H 0.729(4) -0.209(4) 0.188(3) 0.029(10) Uiso 1 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'
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
N1 Fe N6 90.00(10) . . ?
N1 Fe N4 94.11(10) . . ?
N6 Fe N4 82.32(10) . . ?
N1 Fe N3 82.01(9) . . ?
N6 Fe N3 95.76(10) . . ?
N4 Fe N3 175.69(9) . . ?
N1 Fe S2 91.93(7) . . ?
N6 Fe S2 169.00(7) . . ?
N4 Fe S2 86.75(7) . . ?
N3 Fe S2 95.22(7) . . ?
N1 Fe S1 169.18(7) . . ?
N6 Fe S1 90.36(7) . . ?
N4 Fe S1 96.66(7) . . ?
N3 Fe S1 87.19(7) . . ?
S2 Fe S1 89.77(3) . . ?
C11 S1 C12 100.71(13) . . ?
C11 S1 Fe 97.81(9) . . ?
C12 S1 Fe 104.04(10) . . ?
C14 S2 C13 101.65(13) . . ?
C14 S2 Fe 98.22(10) . . ?
C13 S2 Fe 105.05(10) . . ?
C1 N1 C4 117.0(2) . . ?
C1 N1 Fe 129.24(19) . . ?
C4 N1 Fe 113.76(18) . . ?
C3 N2 C2 115.4(3) . . ?
C5 N3 C6 123.3(2) . . ?
C5 N3 Fe 117.08(18) . . ?
C6 N3 Fe 119.63(18) . . ?
C20 N4 C19 122.8(2) . . ?
C20 N4 Fe 116.60(19) . . ?
C19 N4 Fe 120.38(18) . . ?
C22 N5 C23 115.6(3) . . ?
C21 N6 C24 116.8(2) . . ?
C21 N6 Fe 113.72(18) . . ?
C24 N6 Fe 129.5(2) . . ?
N1 C1 C2 121.2(3) . . ?
N2 C2 C1 122.9(3) . . ?
N2 C3 C4 123.4(3) . . ?
N1 C4 C3 120.1(3) . . ?
N1 C4 C5 116.5(2) . . ?
C3 C4 C5 123.4(3) . . ?
O1 C5 N3 130.5(3) . . ?
O1 C5 C4 119.3(2) . . ?
N3 C5 C4 110.2(2) . . ?
C7 C6 C11 117.6(2) . . ?
C7 C6 N3 125.9(3) . . ?
C11 C6 N3 116.5(2) . . ?
C8 C7 C6 120.4(3) . . ?
C7 C8 C9 121.4(3) . . ?
C10 C9 C8 119.3(3) . . ?
C9 C10 C11 119.7(3) . . ?
C10 C11 C6 121.5(3) . . ?
C10 C11 S1 120.0(2) . . ?
C6 C11 S1 118.5(2) . . ?
C13 C12 S1 111.2(2) . . ?
C12 C13 S2 110.8(2) . . ?
C15 C14 C19 122.0(3) . . ?
C15 C14 S2 119.5(2) . . ?
C19 C14 S2 118.4(2) . . ?
C16 C15 C14 119.7(3) . . ?
C15 C16 C17 119.1(3) . . ?
C18 C17 C16 121.7(3) . . ?
C17 C18 C19 120.2(3) . . ?
C14 C19 C18 117.3(3) . . ?
C14 C19 N4 116.1(2) . . ?
C18 C19 N4 126.6(3) . . ?
O2 C20 N4 130.5(3) . . ?
O2 C20 C21 119.2(2) . . ?
N4 C20 C21 110.4(2) . . ?
N6 C21 C22 121.0(3) . . ?
N6 C21 C20 116.7(2) . . ?
C22 C21 C20 122.3(3) . . ?
N5 C22 C21 123.1(3) . . ?
N5 C23 C24 122.5(3) . . ?
N6 C24 C23 121.0(3) . . ?
Cl2 C25 Cl1 111.76(19) . . ?
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
Fe N1 1.931(2) . ?
Fe N6 1.945(2) . ?
Fe N4 1.965(2) . ?
Fe N3 1.965(2) . ?
Fe S2 2.2331(9) . ?
Fe S1 2.2413(8) . ?
S1 C11 1.786(3) . ?
S1 C12 1.832(3) . ?
S2 C14 1.783(3) . ?
S2 C13 1.828(3) . ?
Cl1 C25 1.772(3) . ?
Cl2 C25 1.763(4) . ?
O1 C5 1.251(3) . ?
O2 C20 1.241(3) . ?
N1 C1 1.344(4) . ?
N1 C4 1.355(3) . ?
N2 C3 1.336(4) . ?
N2 C2 1.336(4) . ?
N3 C5 1.334(4) . ?
N3 C6 1.414(3) . ?
N4 C20 1.346(4) . ?
N4 C19 1.407(4) . ?
N5 C22 1.334(4) . ?
N5 C23 1.343(4) . ?
N6 C21 1.346(3) . ?
N6 C24 1.347(4) . ?
C1 C2 1.384(4) . ?
C3 C4 1.392(4) . ?
C4 C5 1.492(4) . ?
C6 C7 1.402(4) . ?
C6 C11 1.409(4) . ?
C7 C8 1.381(4) . ?
C8 C9 1.391(4) . ?
C9 C10 1.383(4) . ?
C10 C11 1.394(4) . ?
C12 C13 1.507(4) . ?
C14 C15 1.389(4) . ?
C14 C19 1.404(4) . ?
C15 C16 1.380(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.381(4) . ?
C18 C19 1.405(4) . ?
C20 C21 1.499(4) . ?
C21 C22 1.380(4) . ?
C23 C24 1.387(4) . ?
