#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309313.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_4309313
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         'C26 H20 Fe N4 O2 S2'
_chemical_formula_sum            'C26 H20 Fe N4 O2 S2'
_chemical_formula_weight         540.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 108.3180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6370(9)
_cell_length_b                   14.0882(11)
_cell_length_c                   15.7578(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2241.7(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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14618
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0420
_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)+(0.0380P)²+2.1118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                5045
_reflns_number_total             5527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050057ssi20050429_104514_2.cif
_cod_data_source_block           '[Fe(II)bpctb]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4309313
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.73617(3) 0.22167(2) 0.059544(19) 0.01103(8) Uani 1 1 d . . .
S1 S 0.83871(5) 0.10287(4) 0.15125(3) 0.01478(11) Uani 1 1 d . . .
S2 S 0.63144(5) 0.26112(4) 0.15815(3) 0.01472(11) Uani 1 1 d . . .
O1 O 0.99371(17) 0.44277(12) 0.10187(12) 0.0272(4) Uani 1 1 d . . .
O2 O 0.47234(15) 0.08017(11) -0.14442(10) 0.0194(3) Uani 1 1 d . . .
N1 N 0.67807(18) 0.34120(13) -0.00583(12) 0.0163(4) Uani 1 1 d . . .
N2 N 0.89799(17) 0.29624(12) 0.11434(12) 0.0145(3) Uani 1 1 d . . .
N3 N 0.57356(17) 0.15123(12) -0.00509(11) 0.0137(3) Uani 1 1 d . . .
N4 N 0.79470(17) 0.17114(12) -0.03815(12) 0.0144(3) Uani 1 1 d . . .
C1 C 0.5578(2) 0.36226(17) -0.06302(15) 0.0214(5) Uani 1 1 d . . .
H1 H 0.4906 0.3174 -0.0731 0.026 Uiso 1 1 calc R . .
C2 C 0.5307(3) 0.44823(19) -0.10720(17) 0.0283(5) Uani 1 1 d . . .
H2 H 0.4461 0.4613 -0.1453 0.034 Uiso 1 1 calc R . .
C3 C 0.6304(3) 0.51451(19) -0.09429(18) 0.0309(6) Uani 1 1 d . . .
H3 H 0.6145 0.5719 -0.1250 0.037 Uiso 1 1 calc R . .
C4 C 0.7555(3) 0.49434(17) -0.03445(17) 0.0263(5) Uani 1 1 d . . .
H4 H 0.8243 0.5379 -0.0245 0.032 Uiso 1 1 calc R . .
C5 C 0.7747(2) 0.40791(15) 0.00971(15) 0.0187(4) Uani 1 1 d . . .
C6 C 0.9030(2) 0.38346(15) 0.08043(15) 0.0176(4) Uani 1 1 d . . .
C7 C 1.0004(2) 0.25948(15) 0.18617(14) 0.0151(4) Uani 1 1 d . . .
C8 C 1.1209(2) 0.30551(16) 0.23175(15) 0.0177(4) Uani 1 1 d . . .
H8 H 1.1400 0.3643 0.2120 0.021 Uiso 1 1 calc R . .
C9 C 1.2108(2) 0.26342(17) 0.30580(15) 0.0211(5) Uani 1 1 d . . .
H9 H 1.2902 0.2941 0.3345 0.025 Uiso 1 1 calc R . .
C10 C 1.1842(2) 0.17627(18) 0.33774(15) 0.0225(5) Uani 1 1 d . . .
H10 H 1.2429 0.1507 0.3895 0.027 Uiso 1 1 calc R . .
C11 C 1.0697(2) 0.12780(16) 0.29203(15) 0.0187(4) Uani 1 1 d . . .
H11 H 1.0526 0.0684 0.3117 0.022 Uiso 1 1 calc R . .
C12 C 0.9806(2) 0.16820(15) 0.21663(14) 0.0150(4) Uani 1 1 d . . .
C13 C 0.7458(2) 0.08962(15) 0.23006(14) 0.0160(4) Uani 1 1 d . . .
H13B H 0.6672 0.0518 0.2031 0.019 Uiso 1 1 calc R . .
H13A H 0.7998 0.0568 0.2831 0.019 Uiso 1 1 calc R . .
C14 C 0.7061(2) 0.18589(15) 0.25598(13) 0.0163(4) Uani 1 1 d . . .
H14A H 0.7837 0.2174 0.2953 0.020 Uiso 1 1 calc R . .
H14B H 0.6433 0.1774 0.2886 0.020 Uiso 1 1 calc R . .
C15 C 0.4809(2) 0.19834(15) 0.10816(14) 0.0148(4) Uani 1 1 d . . .
C16 C 0.3816(2) 0.20062(16) 0.14831(15) 0.0183(4) Uani 1 1 d . . .
H16 H 0.3920 0.2370 0.1993 0.022 Uiso 1 1 calc R . .
C17 C 0.2668(2) 0.14813(16) 0.11166(15) 0.0196(4) Uani 1 1 d . . .
H17 H 0.2000 0.1486 0.1381 0.024 Uiso 1 1 calc R . .
C18 C 0.2528(2) 0.09486(15) 0.03492(15) 0.0179(4) Uani 1 1 d . . .
H18 H 0.1767 0.0588 0.0109 0.021 Uiso 1 1 calc R . .
C19 C 0.3501(2) 0.09447(14) -0.00647(14) 0.0155(4) Uani 1 1 d . . .
H19 H 0.3378 0.0591 -0.0583 0.019 Uiso 1 1 calc R . .
C20 C 0.4674(2) 0.14703(14) 0.02923(13) 0.0137(4) Uani 1 1 d . . .
C21 C 0.5676(2) 0.11574(14) -0.08542(14) 0.0138(4) Uani 1 1 d . . .
C22 C 0.6992(2) 0.12363(14) -0.10102(14) 0.0142(4) Uani 1 1 d . . .
C23 C 0.7226(2) 0.08134(15) -0.17376(14) 0.0179(4) Uani 1 1 d . . .
H23 H 0.6552 0.0493 -0.2163 0.021 Uiso 1 1 calc R . .
C24 C 0.8485(2) 0.08734(16) -0.18256(15) 0.0220(5) Uani 1 1 d . . .
H24 H 0.8668 0.0592 -0.2308 0.026 Uiso 1 1 calc R . .
C25 C 0.9453(2) 0.13575(17) -0.11843(15) 0.0218(5) Uani 1 1 d . . .
H25 H 1.0302 0.1406 -0.1229 0.026 Uiso 1 1 calc R . .
C26 C 0.9161(2) 0.17711(16) -0.04753(15) 0.0184(4) Uani 1 1 d . . .
H26 H 0.9821 0.2101 -0.0049 0.022 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'
S S 0.1246 0.1234 '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
N4 Fe N2 95.06(7) . . ?
N4 Fe N1 91.41(7) . . ?
N2 Fe N1 81.98(8) . . ?
N4 Fe N3 81.72(7) . . ?
N2 Fe N3 175.26(7) . . ?
N1 Fe N3 94.58(7) . . ?
N4 Fe S2 168.06(6) . . ?
N2 Fe S2 96.88(5) . . ?
N1 Fe S2 90.45(5) . . ?
N3 Fe S2 86.38(5) . . ?
N4 Fe S1 91.41(5) . . ?
N2 Fe S1 86.27(5) . . ?
N1 Fe S1 168.11(6) . . ?
N3 Fe S1 97.25(5) . . ?
S2 Fe S1 89.17(2) . . ?
C12 S1 C13 101.53(10) . . ?
C12 S1 Fe 97.91(7) . . ?
C13 S1 Fe 104.83(7) . . ?
C15 S2 C14 100.16(10) . . ?
C15 S2 Fe 98.25(7) . . ?
C14 S2 Fe 105.10(7) . . ?
C1 N1 C5 118.4(2) . . ?
C1 N1 Fe 127.91(16) . . ?
C5 N1 Fe 113.72(15) . . ?
C6 N2 C7 122.69(18) . . ?
C6 N2 Fe 116.77(15) . . ?
C7 N2 Fe 120.53(14) . . ?
C21 N3 C20 122.96(17) . . ?
C21 N3 Fe 116.52(14) . . ?
C20 N3 Fe 120.29(13) . . ?
C26 N4 C22 118.41(18) . . ?
C26 N4 Fe 127.83(15) . . ?
C22 N4 Fe 113.75(14) . . ?
N1 C1 C2 122.3(2) . . ?
C3 C2 C1 119.4(2) . . ?
C2 C3 C4 119.1(2) . . ?
C5 C4 C3 118.4(2) . . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 C6 115.72(19) . . ?
C4 C5 C6 122.0(2) . . ?
O1 C6 N2 129.1(2) . . ?
O1 C6 C5 119.6(2) . . ?
N2 C6 C5 111.28(18) . . ?
N2 C7 C12 116.76(18) . . ?
N2 C7 C8 126.27(19) . . ?
C12 C7 C8 117.0(2) . . ?
C9 C8 C7 120.4(2) . . ?
C8 C9 C10 121.2(2) . . ?
C11 C10 C9 119.6(2) . . ?
C10 C11 C12 119.7(2) . . ?
C11 C12 C7 122.0(2) . . ?
C11 C12 S1 120.46(17) . . ?
C7 C12 S1 117.49(16) . . ?
C14 C13 S1 110.43(14) . . ?
C13 C14 S2 112.01(14) . . ?
C16 C15 C20 122.20(19) . . ?
C16 C15 S2 119.52(16) . . ?
C20 C15 S2 118.28(16) . . ?
C17 C16 C15 119.5(2) . . ?
C16 C17 C18 119.3(2) . . ?
C19 C18 C17 121.3(2) . . ?
C18 C19 C20 120.6(2) . . ?
N3 C20 C15 116.74(18) . . ?
N3 C20 C19 126.15(19) . . ?
C15 C20 C19 117.08(19) . . ?
O2 C21 N3 129.7(2) . . ?
O2 C21 C22 119.35(18) . . ?
N3 C21 C22 110.92(17) . . ?
N4 C22 C23 122.1(2) . . ?
N4 C22 C21 116.22(18) . . ?
C23 C22 C21 121.68(19) . . ?
C22 C23 C24 119.1(2) . . ?
C25 C24 C23 118.6(2) . . ?
C24 C25 C26 119.8(2) . . ?
N4 C26 C25 122.0(2) . . ?
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 N4 1.9665(18) . ?
Fe N2 1.9691(18) . ?
Fe N1 1.9694(18) . ?
Fe N3 1.9765(17) . ?
Fe S2 2.2478(6) . ?
Fe S1 2.2558(6) . ?
S1 C12 1.791(2) . ?
S1 C13 1.823(2) . ?
S2 C15 1.782(2) . ?
S2 C14 1.833(2) . ?
O1 C6 1.241(3) . ?
O2 C21 1.245(2) . ?
N1 C1 1.346(3) . ?
N1 C5 1.357(3) . ?
N2 C6 1.348(3) . ?
N2 C7 1.400(3) . ?
N3 C21 1.344(3) . ?
N3 C20 1.398(3) . ?
N4 C26 1.347(3) . ?
N4 C22 1.353(3) . ?
C1 C2 1.382(3) . ?
C2 C3 1.379(4) . ?
C3 C4 1.398(4) . ?
C4 C5 1.385(3) . ?
C5 C6 1.505(3) . ?
C7 C12 1.411(3) . ?
C7 C8 1.414(3) . ?
C8 C9 1.388(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.388(3) . ?
C13 C14 1.515(3) . ?
C15 C16 1.392(3) . ?
C15 C20 1.406(3) . ?
C16 C17 1.388(3) . ?
C17 C18 1.391(3) . ?
C18 C19 1.386(3) . ?
C19 C20 1.407(3) . ?
C21 C22 1.499(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.391(3) . ?
C24 C25 1.376(3) . ?
C25 C26 1.380(3) . ?
