#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/60/4086076.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_4086076
loop_
_publ_author_name
'Tong, Peng'
'Yang, Dawei'
'Li, Yang'
'Wang, Baomin'
'Qu, Jingping'
_publ_section_title
;
 Hydration of Nitriles to Amides by Thiolate-Bridged Diiron Complexes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3571
_journal_paper_doi               10.1021/acs.organomet.5b00387
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C40 H54 Cl4 F12 Fe2 N2 P2 S2'
_chemical_formula_weight         1170.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.750(8)
_cell_length_b                   18.400(9)
_cell_length_c                   17.337(8)
_cell_measurement_temperature    296(2)
_cell_volume                     5024(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16831
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.7645
_exptl_absorpt_correction_T_min  0.7309
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0709
_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)+(0.0200P)²+24.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                1588
_reflns_number_total             3087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00387_si_006.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4086073--4086077.cif.
;
_cod_original_sg_symbol_H-M      'Cmcm '
_cod_database_code               4086076
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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
Fe1 Fe 0.58696(7) 0.69774(5) 0.2500 0.0586(3) Uani 1 2 d S
S1 S 0.5000 0.69702(10) 0.35082(10) 0.0639(5) Uani 1 2 d S
N1 N 0.5970(4) 0.5950(3) 0.2500 0.0623(15) Uani 1 2 d S
C1 C 0.6144(6) 0.8536(4) 0.3428(6) 0.216(6) Uani 1 1 d .
H1A H 0.6616 0.8799 0.3640 0.324 Uiso 1 1 calc R
H1B H 0.5821 0.8321 0.3838 0.324 Uiso 1 1 calc R
H1C H 0.5789 0.8864 0.3142 0.324 Uiso 1 1 calc R
C2 C 0.7139(6) 0.7131(6) 0.3961(5) 0.237(7) Uani 1 1 d .
H2A H 0.7718 0.6970 0.3986 0.355 Uiso 1 1 calc R
H2B H 0.6771 0.6749 0.4135 0.355 Uiso 1 1 calc R
H2C H 0.7067 0.7550 0.4285 0.355 Uiso 1 1 calc R
C3 C 0.6920(4) 0.7327(4) 0.3139(4) 0.099(2) Uani 1 1 d .
C4 C 0.6466(4) 0.7948(3) 0.2898(3) 0.0930(19) Uani 1 1 d .
C5 C 0.7213(6) 0.6972(5) 0.2500 0.102(3) Uani 1 2 d S
C6 C 0.7781(7) 0.6306(6) 0.2500 0.240(10) Uani 1 2 d S
H6A H 0.8359 0.6452 0.2418 0.361 Uiso 0.50 1 calc PR
H6B H 0.7608 0.5983 0.2095 0.361 Uiso 0.50 1 calc PR
H6C H 0.7735 0.6062 0.2988 0.361 Uiso 0.50 1 calc PR
C7 C 0.5000 0.6118(4) 0.4050(4) 0.094(3) Uani 1 2 d S
H7A H 0.4503 0.5838 0.3906 0.113 Uiso 0.50 1 calc PR
H7B H 0.5497 0.5838 0.3906 0.113 Uiso 0.50 1 calc PR
C8 C 0.5000 0.6215(6) 0.4852(5) 0.143(5) Uani 1 2 d S
H8A H 0.5568 0.6310 0.5025 0.214 Uiso 0.50 1 calc PR
H8B H 0.4791 0.5782 0.5096 0.214 Uiso 0.50 1 calc PR
H8C H 0.4641 0.6618 0.4983 0.214 Uiso 0.50 1 calc PR
C25 C 0.6073(4) 0.5335(4) 0.2500 0.0611(18) Uani 1 2 d S
C26 C 0.6150(5) 0.4562(4) 0.2500 0.0671(19) Uani 1 2 d S
C27 C 0.6166(4) 0.4189(3) 0.1820(4) 0.107(2) Uani 1 1 d .
H11A H 0.6178 0.4439 0.1354 0.128 Uiso 1 1 calc R
C28 C 0.6164(6) 0.3450(4) 0.1826(6) 0.146(4) Uani 1 1 d .
H12A H 0.6171 0.3193 0.1365 0.175 Uiso 1 1 calc R
C29 C 0.6151(8) 0.3096(6) 0.2500 0.142(6) Uani 1 2 d S
H13A H 0.6132 0.2591 0.2500 0.171 Uiso 1 2 calc SR
P1 P 0.2461(4) 0.5000 0.5000 0.206(2) Uani 1 2 d S
F1 F 0.2463(7) 0.4864(4) 0.5862(4) 0.286(5) Uani 1 1 d .
F2 F 0.2478(8) 0.4204(4) 0.4847(5) 0.316(7) Uani 1 1 d .
F3 F 0.3391(7) 0.5000 0.5000 0.322(8) Uani 1 2 d S
F4 F 0.1546(9) 0.5000 0.5000 0.458(15) Uani 1 2 d S
C14 C 0.5000 1.0922(7) 0.4333(7) 0.186(6) Uani 1 2 d S
H14A H 0.5498 1.0759 0.4614 0.224 Uiso 0.50 1 calc PR
H14B H 0.4502 1.0759 0.4614 0.224 Uiso 0.50 1 calc PR
Cl1 Cl 0.5000 1.0548(4) 0.3478(5) 0.331(4) Uani 1 2 d S
Cl2 Cl 0.5000 1.1821(2) 0.4297(3) 0.217(2) Uani 1 2 d S
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N1 Fe1 C3 104.0(3) . .
N1 Fe1 C3 104.0(3) . 10_556
C3 Fe1 C3 63.9(4) . 10_556
N1 Fe1 C5 85.0(3) . .
C3 Fe1 C5 37.9(2) . .
C3 Fe1 C5 37.9(2) 10_556 .
N1 Fe1 C4 142.9(3) . .
C3 Fe1 C4 39.0(2) . .
C3 Fe1 C4 64.2(2) 10_556 .
C5 Fe1 C4 64.1(3) . .
N1 Fe1 C4 142.9(3) . 10_556
C3 Fe1 C4 64.2(2) . 10_556
C3 Fe1 C4 39.0(2) 10_556 10_556
C5 Fe1 C4 64.1(3) . 10_556
C4 Fe1 C4 37.8(3) . 10_556
N1 Fe1 S1 92.59(12) . 10_556
C3 Fe1 S1 154.97(18) . 10_556
C3 Fe1 S1 94.2(2) 10_556 10_556
C5 Fe1 S1 128.08(4) . 10_556
C4 Fe1 S1 122.1(2) . 10_556
C4 Fe1 S1 91.25(16) 10_556 10_556
N1 Fe1 S1 92.59(12) . .
C3 Fe1 S1 94.2(2) . .
C3 Fe1 S1 154.97(18) 10_556 .
C5 Fe1 S1 128.08(4) . .
C4 Fe1 S1 91.25(16) . .
C4 Fe1 S1 122.1(2) 10_556 .
S1 Fe1 S1 103.83(8) 10_556 .
N1 Fe1 Fe1 94.76(18) . 3_655
C3 Fe1 Fe1 142.3(2) . 3_655
C3 Fe1 Fe1 142.3(2) 10_556 3_655
C5 Fe1 Fe1 179.7(3) . 3_655
C4 Fe1 Fe1 116.13(18) . 3_655
C4 Fe1 Fe1 116.13(18) 10_556 3_655
S1 Fe1 Fe1 51.92(4) 10_556 3_655
S1 Fe1 Fe1 51.92(4) . 3_655
C7 S1 Fe1 114.2(2) . 3_655
C7 S1 Fe1 114.2(2) . .
Fe1 S1 Fe1 76.16(8) 3_655 .
C25 N1 Fe1 176.6(6) . .
C4 C1 H1A 109.5 . .
C4 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C4 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C5 C3 C4 108.7(6) . .
C5 C3 C2 125.0(8) . .
C4 C3 C2 126.0(8) . .
C5 C3 Fe1 72.0(5) . .
C4 C3 Fe1 72.1(3) . .
C2 C3 Fe1 127.3(5) . .
C4 C4 C3 107.2(4) 10_556 .
C4 C4 C1 127.5(5) 10_556 .
C3 C4 C1 124.9(7) . .
C4 C4 Fe1 71.11(17) 10_556 .
C3 C4 Fe1 68.9(3) . .
C1 C4 Fe1 130.5(5) . .
C3 C5 C3 108.2(9) 10_556 .
C3 C5 C6 125.9(5) 10_556 .
C3 C5 C6 125.9(5) . .
C3 C5 Fe1 70.1(5) 10_556 .
C3 C5 Fe1 70.1(5) . .
C6 C5 Fe1 126.4(7) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 S1 113.6(7) . .
C8 C7 H7A 108.8 . .
S1 C7 H7A 108.8 . .
C8 C7 H7B 108.8 . .
S1 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C25 C26 176.7(8) . .
C27 C26 C27 119.6(8) . 10_556
C27 C26 C25 120.2(4) . .
C27 C26 C25 120.2(4) 10_556 .
C28 C27 C26 119.7(8) . .
C28 C27 H11A 120.1 . .
C26 C27 H11A 120.1 . .
C29 C28 C27 119.6(10) . .
C29 C28 H12A 120.2 . .
C27 C28 H12A 120.2 . .
C28 C29 C28 121.6(12) 10_556 .
C28 C29 H13A 119.2 10_556 .
C28 C29 H13A 119.2 . .
F4 P1 F3 180.000(2) . .
F4 P1 F2 91.0(6) . 4_566
F3 P1 F2 89.0(6) . 4_566
F4 P1 F2 91.0(6) . .
F3 P1 F2 89.0(6) . .
F2 P1 F2 177.9(11) 4_566 .
F4 P1 F1 90.1(5) . .
F3 P1 F1 89.9(5) . .
F2 P1 F1 89.2(4) 4_566 .
F2 P1 F1 90.8(4) . .
F4 P1 F1 90.1(5) . 4_566
F3 P1 F1 89.9(5) . 4_566
F2 P1 F1 90.8(4) 4_566 4_566
F2 P1 F1 89.2(4) . 4_566
F1 P1 F1 179.8(11) . 4_566
Cl1 C14 Cl2 112.7(8) . .
Cl1 C14 H14A 109.0 . .
Cl2 C14 H14A 109.0 . .
Cl1 C14 H14B 109.0 . .
Cl2 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.897(6) .
Fe1 C3 2.092(6) .
Fe1 C3 2.092(6) 10_556
Fe1 C5 2.116(9) .
Fe1 C4 2.133(5) .
Fe1 C4 2.133(5) 10_556
Fe1 S1 2.2207(17) 10_556
Fe1 S1 2.2207(17) .
Fe1 Fe1 2.739(2) 3_655
S1 C7 1.828(7) .
S1 Fe1 2.2207(16) 3_655
N1 C25 1.144(8) .
C1 C4 1.507(8) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.510(9) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C5 1.367(8) .
C3 C4 1.411(9) .
C4 C4 1.381(12) 10_556
C5 C3 1.367(8) 10_556
C5 C6 1.517(13) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.401(11) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C25 C26 1.427(9) .
C26 C27 1.365(7) .
C26 C27 1.365(7) 10_556
C27 C28 1.360(9) .
C27 H11A 0.9300 .
C28 C29 1.338(10) .
C28 H12A 0.9300 .
C29 C28 1.338(10) 10_556
C29 H13A 0.9300 .
P1 F4 1.442(14) .
P1 F3 1.464(11) .
P1 F2 1.489(8) 4_566
P1 F2 1.489(8) .
P1 F1 1.516(7) .
P1 F1 1.516(7) 4_566
C14 Cl1 1.633(12) .
C14 Cl2 1.656(12) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
