#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:18:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179684 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/06/7000699.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_7000699
loop_
_publ_author_name
'Li, Ping'
'Wang, Mei'
'Chen, Lin'
'Liu, Jihong'
'Zhao, Zhenbo'
'Sun, Licheng'
_publ_section_title
;
 Structures, protonation, and electrochemical properties of diiron
 dithiolate complexes containing pyridyl-phosphine ligands
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1919
_journal_page_last               1926
_journal_paper_doi               10.1039/b814336f
_journal_year                    2009
_chemical_formula_moiety         'C26 H22 Fe2 N O5 P S2'
_chemical_formula_sum            'C26 H22 Fe2 N O5 P S2'
_chemical_formula_weight         635.24
_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_date             'Oct 31 18:25:00 2006'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.723(2)
_cell_angle_beta                 108.443(2)
_cell_angle_gamma                91.284(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0353(13)
_cell_length_b                   12.3801(18)
_cell_length_c                   12.7353(19)
_cell_measurement_reflns_used    3915
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.20
_cell_volume                     1335.9(3)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXP97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7773
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.5426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0384P)²+0.5833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                4709
_reflns_number_total             5618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814336f.txt
_cod_data_source_block           3a
_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_sg_symbol_H-M      'P-1 '
_cod_database_code               7000699
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 0.52998(4) 0.55297(3) 0.79882(3) 0.03778(9) Uani 1 1 d . . .
Fe2 Fe 0.56639(3) 0.76226(2) 0.83448(2) 0.03373(9) Uani 1 1 d . . .
S1 S 0.64981(7) 0.65368(5) 0.96744(5) 0.04077(14) Uani 1 1 d . . .
S2 S 0.69093(6) 0.65249(5) 0.73958(5) 0.03882(13) Uani 1 1 d . . .
P1 P 0.44924(6) 0.83036(4) 0.67707(4) 0.03335(12) Uani 1 1 d . . .
N1 N 0.8557(3) 0.89456(19) 0.70702(19) 0.0560(5) Uani 1 1 d . . .
O1 O 0.6720(3) 0.35027(18) 0.8576(2) 0.0903(8) Uani 1 1 d . . .
O2 O 0.2383(2) 0.5380(2) 0.8516(2) 0.0780(6) Uani 1 1 d . . .
O3 O 0.3622(3) 0.46018(19) 0.56632(18) 0.0793(6) Uani 1 1 d . . .
O4 O 0.3051(3) 0.81233(19) 0.91661(19) 0.0751(6) Uani 1 1 d . . .
O5 O 0.7717(2) 0.95539(16) 0.95463(16) 0.0662(5) Uani 1 1 d . . .
C1 C 0.6172(3) 0.4289(2) 0.8333(2) 0.0531(6) Uani 1 1 d . . .
C2 C 0.3538(3) 0.5443(2) 0.8335(2) 0.0498(6) Uani 1 1 d . . .
C3 C 0.4260(3) 0.4997(2) 0.6557(2) 0.0515(6) Uani 1 1 d . . .
C4 C 0.4067(3) 0.7931(2) 0.8836(2) 0.0460(6) Uani 1 1 d . . .
C5 C 0.6919(3) 0.8806(2) 0.90341(19) 0.0439(5) Uani 1 1 d . . .
C6 C 0.8618(3) 0.6409(2) 1.0089(2) 0.0524(6) Uani 1 1 d . . .
H6A H 0.9073 0.6744 1.0864 0.063 Uiso 1 1 calc R . .
H6B H 0.8801 0.5638 1.0056 0.063 Uiso 1 1 calc R . .
C7 C 0.9479(3) 0.6899(2) 0.9416(2) 0.0598(7) Uani 1 1 d . . .
H7A H 0.9353 0.7679 0.9482 0.072 Uiso 1 1 calc R . .
H7B H 1.0585 0.6800 0.9738 0.072 Uiso 1 1 calc R . .
C8 C 0.8961(3) 0.6431(2) 0.8199(2) 0.0531(6) Uani 1 1 d . . .
H8A H 0.9180 0.5665 0.8139 0.064 Uiso 1 1 calc R . .
H8B H 0.9599 0.6795 0.7848 0.064 Uiso 1 1 calc R . .
C9 C 0.5796(3) 0.86171(19) 0.59654(18) 0.0415(5) Uani 1 1 d . . .
H9A H 0.6171 0.7942 0.5694 0.050 Uiso 1 1 calc R . .
H9B H 0.5202 0.8939 0.5320 0.050 Uiso 1 1 calc R . .
C10 C 0.7175(3) 0.93891(19) 0.66567(19) 0.0413(5) Uani 1 1 d . . .
C11 C 0.7007(3) 1.0481(2) 0.6860(2) 0.0491(6) Uani 1 1 d . . .
H11A H 0.6051 1.0768 0.6547 0.059 Uiso 1 1 calc R . .
C12 C 0.8287(4) 1.1151(2) 0.7539(3) 0.0669(8) Uani 1 1 d . . .
H12A H 0.8194 1.1898 0.7694 0.080 Uiso 1 1 calc R . .
C13 C 0.9687(4) 1.0722(3) 0.7982(3) 0.0654(8) Uani 1 1 d . . .
H13A H 1.0552 1.1165 0.8449 0.078 Uiso 1 1 calc R . .
C14 C 0.9786(3) 0.9633(3) 0.7725(3) 0.0646(8) Uani 1 1 d . . .
H14A H 1.0746 0.9344 0.8014 0.078 Uiso 1 1 calc R . .
C15 C 0.3591(2) 0.96076(17) 0.68915(18) 0.0367(5) Uani 1 1 d . . .
C16 C 0.2545(3) 0.9937(2) 0.5940(2) 0.0461(5) Uani 1 1 d . . .
H16A H 0.2194 0.9450 0.5275 0.055 Uiso 1 1 calc R . .
C17 C 0.2029(3) 1.0978(2) 0.5977(2) 0.0580(7) Uani 1 1 d . . .
H17A H 0.1327 1.1187 0.5340 0.070 Uiso 1 1 calc R . .
C18 C 0.2553(4) 1.1705(2) 0.6954(2) 0.0608(7) Uani 1 1 d . . .
H18A H 0.2225 1.2412 0.6973 0.073 Uiso 1 1 calc R . .
C19 C 0.3558(3) 1.1391(2) 0.7901(2) 0.0567(7) Uani 1 1 d . . .
H19A H 0.3897 1.1882 0.8563 0.068 Uiso 1 1 calc R . .
C20 C 0.4073(3) 1.03446(19) 0.7877(2) 0.0467(6) Uani 1 1 d . . .
H20A H 0.4744 1.0135 0.8525 0.056 Uiso 1 1 calc R . .
C21 C 0.2888(3) 0.74417(18) 0.57332(18) 0.0398(5) Uani 1 1 d . . .
C22 C 0.1540(3) 0.7252(2) 0.5993(2) 0.0531(6) Uani 1 1 d . . .
H22A H 0.1480 0.7567 0.6683 0.064 Uiso 1 1 calc R . .
C23 C 0.0279(3) 0.6605(2) 0.5249(3) 0.0655(8) Uani 1 1 d . . .
H23A H -0.0619 0.6485 0.5437 0.079 Uiso 1 1 calc R . .
C24 C 0.0363(4) 0.6139(2) 0.4230(3) 0.0699(9) Uani 1 1 d . . .
H24A H -0.0482 0.5705 0.3724 0.084 Uiso 1 1 calc R . .
C25 C 0.1681(4) 0.6313(3) 0.3959(3) 0.0734(9) Uani 1 1 d . . .
H25A H 0.1733 0.5990 0.3270 0.088 Uiso 1 1 calc R . .
C26 C 0.2952(3) 0.6968(2) 0.4700(2) 0.0575(7) Uani 1 1 d . . .
H26A H 0.3842 0.7088 0.4503 0.069 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'
P P 0.1023 0.0942 '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
C2 Fe1 C1 103.43(12) . . ?
C2 Fe1 C3 90.67(12) . . ?
C1 Fe1 C3 95.37(12) . . ?
C2 Fe1 S2 147.73(8) . . ?
C1 Fe1 S2 108.75(9) . . ?
C3 Fe1 S2 88.69(9) . . ?
C2 Fe1 S1 89.65(9) . . ?
C1 Fe1 S1 95.99(9) . . ?
C3 Fe1 S1 168.24(9) . . ?
S2 Fe1 S1 84.78(3) . . ?
C2 Fe1 Fe2 95.90(8) . . ?
C1 Fe1 Fe2 145.47(9) . . ?
C3 Fe1 Fe2 112.91(8) . . ?
S2 Fe1 Fe2 55.236(17) . . ?
S1 Fe1 Fe2 55.375(17) . . ?
C4 Fe2 C5 98.78(12) . . ?
C4 Fe2 P1 90.60(7) . . ?
C5 Fe2 P1 95.81(7) . . ?
C4 Fe2 S2 152.75(9) . . ?
C5 Fe2 S2 108.39(8) . . ?
P1 Fe2 S2 88.72(2) . . ?
C4 Fe2 S1 89.17(7) . . ?
C5 Fe2 S1 98.78(7) . . ?
P1 Fe2 S1 165.27(3) . . ?
S2 Fe2 S1 84.78(2) . . ?
C4 Fe2 Fe1 99.88(8) . . ?
C5 Fe2 Fe1 147.53(7) . . ?
P1 Fe2 Fe1 110.28(2) . . ?
S2 Fe2 Fe1 55.272(19) . . ?
S1 Fe2 Fe1 55.337(19) . . ?
C6 S1 Fe1 110.29(9) . . ?
C6 S1 Fe2 112.58(9) . . ?
Fe1 S1 Fe2 69.29(2) . . ?
C8 S2 Fe2 112.62(9) . . ?
C8 S2 Fe1 111.76(10) . . ?
Fe2 S2 Fe1 69.49(2) . . ?
C21 P1 C15 101.62(10) . . ?
C21 P1 C9 103.37(11) . . ?
C15 P1 C9 100.71(10) . . ?
C21 P1 Fe2 115.97(7) . . ?
C15 P1 Fe2 117.92(7) . . ?
C9 P1 Fe2 114.92(8) . . ?
C10 N1 C14 117.1(2) . . ?
O1 C1 Fe1 178.4(3) . . ?
O2 C2 Fe1 177.6(3) . . ?
O3 C3 Fe1 176.2(2) . . ?
O4 C4 Fe2 179.0(2) . . ?
O5 C5 Fe2 175.3(2) . . ?
C7 C6 S1 116.95(18) . . ?
C7 C6 H6A 108.1 . . ?
S1 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
S1 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C8 C7 C6 114.8(2) . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 S2 117.07(18) . . ?
C7 C8 H8A 108.0 . . ?
S2 C8 H8A 108.0 . . ?
C7 C8 H8B 108.0 . . ?
S2 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 P1 112.35(15) . . ?
C10 C9 H9A 109.1 . . ?
P1 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
P1 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
N1 C10 C11 122.4(2) . . ?
N1 C10 C9 117.0(2) . . ?
C11 C10 C9 120.5(2) . . ?
C10 C11 C12 118.5(2) . . ?
C10 C11 H11A 120.7 . . ?
C12 C11 H11A 120.7 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C14 C13 C12 118.4(3) . . ?
C14 C13 H13A 120.8 . . ?
C12 C13 H13A 120.8 . . ?
N1 C14 C13 123.4(3) . . ?
N1 C14 H14A 118.3 . . ?
C13 C14 H14A 118.3 . . ?
C20 C15 C16 118.4(2) . . ?
C20 C15 P1 121.34(16) . . ?
C16 C15 P1 119.74(17) . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C19 C20 C15 120.4(2) . . ?
C19 C20 H20A 119.8 . . ?
C15 C20 H20A 119.8 . . ?
C22 C21 C26 118.4(2) . . ?
C22 C21 P1 118.19(18) . . ?
C26 C21 P1 123.4(2) . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C21 C26 C25 119.8(3) . . ?
C21 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
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 C2 1.786(3) . ?
Fe1 C1 1.786(3) . ?
Fe1 C3 1.790(3) . ?
Fe1 S2 2.2507(7) . ?
Fe1 S1 2.2555(7) . ?
Fe1 Fe2 2.5650(6) . ?
Fe2 C4 1.775(2) . ?
Fe2 C5 1.776(3) . ?
Fe2 P1 2.2365(6) . ?
Fe2 S2 2.2497(6) . ?
Fe2 S1 2.2565(6) . ?
S1 C6 1.835(2) . ?
S2 C8 1.827(2) . ?
P1 C21 1.824(2) . ?
P1 C15 1.834(2) . ?
P1 C9 1.855(2) . ?
N1 C10 1.353(3) . ?
N1 C14 1.354(4) . ?
O1 C1 1.137(3) . ?
O2 C2 1.141(3) . ?
O3 C3 1.136(3) . ?
O4 C4 1.141(3) . ?
O5 C5 1.146(3) . ?
C6 C7 1.499(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.499(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.506(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.362(3) . ?
C11 C12 1.380(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.364(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.355(4) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C20 1.388(3) . ?
C15 C16 1.398(3) . ?
C16 C17 1.380(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.376(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.370(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.385(3) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.382(4) . ?
C21 C26 1.386(3) . ?
C22 C23 1.382(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.373(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.361(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.391(4) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
