#------------------------------------------------------------------------------
#$Date: 2015-06-07 01:47:53 +0300 (Sun, 07 Jun 2015) $
#$Revision: 138602 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/49/7034957.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_7034957
loop_
_publ_author_name
'Harriman, Katie L. M.'
'Leitch, Alicea A.'
'Stoian, Sebastian A.'
'Habib, Fatemah'
'Kneebone, Jared L.'
'Gorelsky, Serge I.'
'Korobkov, Ilia'
'Desgreniers, Serge'
'Neidig, Michael L.'
'Hill, Stephen'
'Murugesu, Muralee'
'Brusso, Jaclyn L.'
_publ_section_title
;
 Ambivalent binding between a radical-based pincer ligand and iron.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10516
_journal_page_last               10523
_journal_paper_doi               10.1039/c5dt01374g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C12 H8 Cl2 Fe N5 S'
_chemical_formula_sum            'C12 H8 Cl2 Fe N5 S'
_chemical_formula_weight         381.04
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-08-26 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7473(4)
_cell_length_b                   7.1687(2)
_cell_length_c                   14.4831(3)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.81
_cell_volume                     1427.31(6)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_laue_measured_fraction_full 0.979
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18203
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         2.042
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0397P)²+0.3011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1803
_reflns_number_total             1890
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01374g2.cif
_cod_data_source_block           mm355a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

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

 Adding full bibliography for 7034957.cif.
;
_cod_database_code               7034957
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.810
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.79405(2) 0.2500 0.42677(2) 0.01786(8) Uani 1 2 d S T P
Cl1 Cl 0.88236(2) 0.50483(4) 0.40681(2) 0.02966(9) Uani 1 1 d . . .
S1 S 0.44649(3) 0.2500 0.51453(3) 0.04244(14) Uani 1 2 d S T P
N1 N 0.65514(9) 0.2500 0.46162(9) 0.0231(3) Uani 1 2 d S T P
N2 N 0.54170(11) 0.2500 0.58801(10) 0.0320(3) Uani 1 2 d S T P
N3 N 0.49035(11) 0.2500 0.40588(10) 0.0318(3) Uani 1 2 d S T P
N4 N 0.79913(9) 0.2500 0.57339(8) 0.0215(3) Uani 1 2 d S T P
N5 N 0.72143(9) 0.2500 0.29635(9) 0.0213(2) Uani 1 2 d S T P
C1 C 0.62757(11) 0.2500 0.55380(10) 0.0231(3) Uani 1 2 d S T P
C2 C 0.58305(11) 0.2500 0.39486(10) 0.0229(3) Uani 1 2 d S T P
C3 C 0.71244(11) 0.2500 0.61664(10) 0.0213(3) Uani 1 2 d S T P
C4 C 0.70540(12) 0.2500 0.71231(11) 0.0285(3) Uani 1 2 d S T P
H4A H 0.6437 0.2500 0.7418 0.034 Uiso 1 2 calc R U P
C5 C 0.79020(13) 0.2500 0.76370(11) 0.0314(4) Uani 1 2 d S T P
H5A H 0.7873 0.2500 0.8292 0.038 Uiso 1 2 calc R U P
C6 C 0.87926(13) 0.2500 0.71924(12) 0.0307(4) Uani 1 2 d S T P
H6A H 0.9381 0.2500 0.7537 0.037 Uiso 1 2 calc R U P
C7 C 0.88115(12) 0.2500 0.62335(11) 0.0288(3) Uani 1 2 d S T P
H7A H 0.9421 0.2500 0.5924 0.035 Uiso 1 2 calc R U P
C8 C 0.62343(11) 0.2500 0.30029(10) 0.0211(3) Uani 1 2 d S T P
C9 C 0.56672(12) 0.2500 0.22120(11) 0.0306(4) Uani 1 2 d S T P
H9A H 0.4978 0.2500 0.2255 0.037 Uiso 1 2 calc R U P
C10 C 0.61190(12) 0.2500 0.13598(11) 0.0316(4) Uani 1 2 d S T P
H10A H 0.5744 0.2500 0.0809 0.038 Uiso 1 2 calc R U P
C11 C 0.71236(12) 0.2500 0.13192(11) 0.0298(4) Uani 1 2 d S T P
H11A H 0.7448 0.2500 0.0740 0.036 Uiso 1 2 calc R U P
C12 C 0.76490(12) 0.2500 0.21331(11) 0.0279(3) Uani 1 2 d S T P
H12A H 0.8339 0.2500 0.2104 0.033 Uiso 1 2 calc R U P
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_3
N1 Fe1 N4 77.08(5) .
N1 Fe1 N5 76.95(5) .
N4 Fe1 N5 154.03(5) .
N1 Fe1 Cl1 124.328(9) .
N4 Fe1 Cl1 96.46(2) .
N5 Fe1 Cl1 98.10(2) .
N1 Fe1 Cl1 124.329(9) 7_565
N4 Fe1 Cl1 96.46(2) 7_565
N5 Fe1 Cl1 98.10(2) 7_565
Cl1 Fe1 Cl1 111.319(19) 7_565
N3 S1 N2 108.15(7) .
C2 N1 C1 118.44(13) .
C2 N1 Fe1 120.90(10) .
C1 N1 Fe1 120.66(10) .
C1 N2 S1 118.12(12) .
C2 N3 S1 118.10(12) .
C7 N4 C3 119.58(14) .
C7 N4 Fe1 124.57(11) .
C3 N4 Fe1 115.85(10) .
C12 N5 C8 118.85(13) .
C12 N5 Fe1 125.72(10) .
C8 N5 Fe1 115.43(10) .
N2 C1 N1 128.62(15) .
N2 C1 C3 119.27(14) .
N1 C1 C3 112.11(13) .
N3 C2 N1 128.57(14) .
N3 C2 C8 119.20(13) .
N1 C2 C8 112.23(13) .
N4 C3 C4 121.73(14) .
N4 C3 C1 114.31(13) .
C4 C3 C1 123.96(14) .
C5 C4 C3 118.56(15) .
C4 C5 C6 119.70(16) .
C5 C6 C7 118.81(16) .
N4 C7 C6 121.62(16) .
N5 C8 C9 121.81(14) .
N5 C8 C2 114.49(12) .
C9 C8 C2 123.70(14) .
C10 C9 C8 119.05(15) .
C9 C10 C11 119.15(15) .
C10 C11 C12 119.05(15) .
N5 C12 C11 122.08(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.9751(13) .
Fe1 N4 2.1246(12) .
Fe1 N5 2.1364(13) .
Fe1 Cl1 2.2124(3) .
Fe1 Cl1 2.2124(3) 7_565
S1 N3 1.6852(15) .
S1 N2 1.6869(16) .
N1 C2 1.3847(19) .
N1 C1 1.3878(19) .
N2 C1 1.280(2) .
N3 C2 1.284(2) .
N4 C7 1.340(2) .
N4 C3 1.3463(19) .
N5 C12 1.343(2) .
N5 C8 1.3484(19) .
C1 C3 1.480(2) .
C2 C8 1.478(2) .
C3 C4 1.389(2) .
C4 C5 1.383(2) .
C5 C6 1.383(2) .
C6 C7 1.389(2) .
C8 C9 1.386(2) .
C9 C10 1.382(2) .
C10 C11 1.382(2) .
C11 C12 1.383(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N3 S1 N2 C1 0.000(0)
N2 S1 N3 C2 0.000(0)
S1 N2 C1 N1 0.000(0)
S1 N2 C1 C3 180.000(0)
C2 N1 C1 N2 0.000(0)
Fe1 N1 C1 N2 180.000(0)
C2 N1 C1 C3 180.000(0)
Fe1 N1 C1 C3 0.000(0)
S1 N3 C2 N1 0.000(0)
S1 N3 C2 C8 180.000(0)
C1 N1 C2 N3 0.000(0)
Fe1 N1 C2 N3 180.000(0)
C1 N1 C2 C8 180.000(0)
Fe1 N1 C2 C8 0.000(0)
C7 N4 C3 C4 0.000(0)
Fe1 N4 C3 C4 180.000(0)
C7 N4 C3 C1 180.000(0)
Fe1 N4 C3 C1 0.000(0)
N2 C1 C3 N4 180.000(0)
N1 C1 C3 N4 0.000(0)
N2 C1 C3 C4 0.000(0)
N1 C1 C3 C4 180.000(0)
N4 C3 C4 C5 0.000(0)
C1 C3 C4 C5 180.000(0)
C3 C4 C5 C6 0.000(0)
C4 C5 C6 C7 0.000(0)
C3 N4 C7 C6 0.000(0)
Fe1 N4 C7 C6 180.000(0)
C5 C6 C7 N4 0.000(0)
C12 N5 C8 C9 0.000(0)
Fe1 N5 C8 C9 180.000(0)
C12 N5 C8 C2 180.000(0)
Fe1 N5 C8 C2 0.000(0)
N3 C2 C8 N5 180.000(0)
N1 C2 C8 N5 0.000(0)
N3 C2 C8 C9 0.000(0)
N1 C2 C8 C9 180.000(0)
N5 C8 C9 C10 0.000(0)
C2 C8 C9 C10 180.000(0)
C8 C9 C10 C11 0.000(0)
C9 C10 C11 C12 0.000(0)
C8 N5 C12 C11 0.000(0)
Fe1 N5 C12 C11 180.000(0)
C10 C11 C12 N5 0.000(0)
