#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:03:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180024 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/18/7031899.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_7031899
loop_
_publ_author_name
'Clark, Ewan R.'
'Anwar, Muhammad U.'
'Leontowicz, Bryce J.'
'Beldjoudi, Yassine'
'Hayward, John J.'
'Chan, Wesley T. K.'
'Gavey, Emma L.'
'Pilkington, Melanie'
'Zysman-Colman, Eli'
'Rawson, Jeremy M.'
_publ_section_title
;
 Synthesis and characterisation of first row transition metal complexes of
 functionalized 1,2,4-benzothiadiazines.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12996
_journal_paper_doi               10.1039/c4dt01413h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C24 H18 Cl2 Fe N6 S2'
_chemical_formula_sum            'C24 H18 Cl2 Fe N6 S2'
_chemical_formula_weight         581.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   13.3122(16)
_cell_length_b                   9.8775(12)
_cell_length_c                   18.354(2)
_cell_measurement_reflns_used    8395
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.171
_cell_measurement_theta_min      2.219
_cell_volume                     2413.4(5)
_computing_cell_refinement       'Bruker SAINT, v6.45a'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Mercury v3.0'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25673
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.9209
_exptl_absorpt_correction_T_min  0.7374
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0413
_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)+(0.0599P)²+3.1561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                2434
_reflns_number_total             2764
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031607
_cod_data_source_file            c4dt01413h2.cif
_cod_data_source_block           cmpnd_1b
_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/current/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7031899
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.0000 0.15842(5) 0.2500 0.02175(15) Uani 1 2 d S . .
S1 S 0.01390(6) -0.04290(9) 0.39965(5) 0.0391(2) Uani 0.8914(18) 1 d PD A 1
S1A S -0.0075(4) -0.1124(8) 0.3576(4) 0.0391(2) Uani 0.1086(18) 1 d PD A 2
N1 N 0.06952(14) 0.0018(2) 0.31811(12) 0.0284(4) Uani 1 1 d D . .
Cl1 Cl 0.04213(4) 0.32769(6) 0.34096(3) 0.02728(16) Uani 1 1 d . . .
N2 N 0.21927(16) -0.1151(2) 0.34529(13) 0.0357(5) Uani 1 1 d . . .
H2 H 0.2846 -0.1145 0.3382 0.043 Uiso 1 1 calc R A .
C11 C 0.08245(19) -0.1895(3) 0.42361(14) 0.0318(5) Uani 1 1 d D . .
C12 C 0.0435(2) -0.2809(3) 0.47274(14) 0.0328(6) Uani 1 1 d . A .
H12 H -0.0239 -0.2721 0.4891 0.039 Uiso 1 1 calc R . .
C13 C 0.1031(2) -0.3858(3) 0.49812(14) 0.0384(6) Uani 1 1 d . . .
H13 H 0.0765 -0.4484 0.5323 0.046 Uiso 1 1 calc R A .
C14 C 0.2006(2) -0.3998(3) 0.47402(15) 0.0400(6) Uani 1 1 d . A .
H14 H 0.2412 -0.4713 0.4921 0.048 Uiso 1 1 calc R . .
C15 C 0.2397(2) -0.3095(3) 0.42329(14) 0.0342(6) Uani 1 1 d . . .
H15 H 0.3068 -0.3193 0.4066 0.041 Uiso 1 1 calc R A .
C16 C 0.18048(18) -0.2057(3) 0.39723(13) 0.0285(5) Uani 1 1 d . A .
C20 C 0.16269(17) -0.0290(2) 0.30562(13) 0.0262(5) Uani 1 1 d . A .
C21 C 0.21089(17) 0.0413(2) 0.24293(12) 0.0235(5) Uani 1 1 d . . .
C22 C 0.31115(19) 0.0244(3) 0.22428(15) 0.0339(6) Uani 1 1 d . A .
H22 H 0.3525 -0.0372 0.2504 0.041 Uiso 1 1 calc R . .
C23 C 0.3497(2) 0.0990(3) 0.16679(16) 0.0435(7) Uani 1 1 d . . .
H23 H 0.4184 0.0902 0.1534 0.052 Uiso 1 1 calc R A .
C24 C 0.2882(2) 0.1856(3) 0.12943(16) 0.0430(7) Uani 1 1 d . A .
H24 H 0.3131 0.2373 0.0897 0.052 Uiso 1 1 calc R . .
C25 C 0.18849(19) 0.1962(3) 0.15091(14) 0.0326(6) Uani 1 1 d . . .
H25 H 0.1454 0.2552 0.1246 0.039 Uiso 1 1 calc R A .
N26 N 0.15075(14) 0.1274(2) 0.20675(11) 0.0237(4) Uani 1 1 d . A .
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'
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
N26 Fe N26 163.85(11) 3 .
N26 Fe N1 73.74(7) 3 3
N26 Fe N1 94.69(7) . 3
N26 Fe N1 94.69(7) 3 .
N26 Fe N1 73.74(7) . .
N1 Fe N1 90.32(12) 3 .
N26 Fe Cl1 93.38(5) 3 .
N26 Fe Cl1 97.73(5) . .
N1 Fe Cl1 167.09(5) 3 .
N1 Fe Cl1 89.79(6) . .
N26 Fe Cl1 97.73(5) 3 3
N26 Fe Cl1 93.38(5) . 3
N1 Fe Cl1 89.79(6) 3 3
N1 Fe Cl1 167.09(5) . 3
Cl1 Fe Cl1 92.98(3) . 3
N1 S1 C11 101.76(11) . .
N1 S1A C11 99.3(3) . .
C20 N1 S1A 120.0(3) . .
C20 N1 S1 120.19(18) . .
C20 N1 Fe 117.91(16) . .
S1A N1 Fe 117.4(2) . .
S1 N1 Fe 119.56(10) . .
C20 N2 C16 124.2(2) . .
C20 N2 H2 117.9 . .
C16 N2 H2 117.9 . .
C12 C11 C16 120.1(2) . .
C12 C11 S1 120.4(2) . .
C16 C11 S1 119.23(19) . .
C12 C11 S1A 116.8(3) . .
C16 C11 S1A 114.8(3) . .
C11 C12 C13 119.7(2) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C14 C13 C12 120.4(2) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 120.2(3) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 119.7(3) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C11 119.8(2) . .
C15 C16 N2 119.9(2) . .
C11 C16 N2 120.3(2) . .
N1 C20 N2 125.9(2) . .
N1 C20 C21 116.0(2) . .
N2 C20 C21 118.1(2) . .
N26 C21 C22 121.8(2) . .
N26 C21 C20 114.86(19) . .
C22 C21 C20 123.3(2) . .
C23 C22 C21 118.7(2) . .
C23 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
C24 C23 C22 119.5(2) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C23 C24 C25 118.5(2) . .
C23 C24 H24 120.8 . .
C25 C24 H24 120.8 . .
N26 C25 C24 122.8(2) . .
N26 C25 H25 118.6 . .
C24 C25 H25 118.6 . .
C25 N26 C21 118.7(2) . .
C25 N26 Fe 123.86(16) . .
C21 N26 Fe 117.23(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe N26 2.1797(18) 3
Fe N26 2.1797(18) .
Fe N1 2.194(2) 3
Fe N1 2.194(2) .
Fe Cl1 2.4285(7) .
Fe Cl1 2.4285(7) 3
S1 N1 1.727(2) .
S1 C11 1.767(3) .
S1A N1 1.689(7) .
S1A C11 1.865(7) .
N1 C20 1.298(3) .
N2 C20 1.349(3) .
N2 C16 1.406(3) .
N2 H2 0.8800 .
C11 C12 1.377(3) .
C11 C16 1.401(3) .
C12 C13 1.385(4) .
C12 H12 0.9500 .
C13 C14 1.379(4) .
C13 H13 0.9500 .
C14 C15 1.390(4) .
C14 H14 0.9500 .
C15 C16 1.379(4) .
C15 H15 0.9500 .
C20 C21 1.489(3) .
C21 N26 1.344(3) .
C21 C22 1.388(3) .
C22 C23 1.386(4) .
C22 H22 0.9500 .
C23 C24 1.369(4) .
C23 H23 0.9500 .
C24 C25 1.388(4) .
C24 H24 0.9500 .
C25 N26 1.328(3) .
C25 H25 0.9500 .
