#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:03:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180024 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/18/7031898.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_7031898
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 Mn N6 S2'
_chemical_formula_sum            'C24 H18 Cl2 Mn N6 S2'
_chemical_formula_weight         580.40
_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                   13.468(6)
_cell_length_b                   9.758(4)
_cell_length_c                   18.440(8)
_cell_measurement_reflns_used    4126
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.58
_cell_volume                     2423.4(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0361
_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       -24
_diffrn_reflns_number            26085
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.9624
_exptl_absorpt_correction_T_min  0.8768
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2803
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0458
_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)+(0.0368P)²+1.8870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                2375
_reflns_number_total             2803
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031606
_cod_data_source_file            c4dt01413h2.cif
_cod_data_source_block           cmpnd_1a
_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_cell_volume        2423.3(17)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7031898
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
Mn Mn 0.5000 0.16114(5) 0.2500 0.01889(15) Uani 1 2 d S
Cl1 Cl 0.46170(4) 0.33081(7) 0.15535(3) 0.02343(16) Uani 1 1 d .
S1 S 0.51827(7) -0.04992(13) 0.39858(7) 0.0327(3) Uani 0.850(3) 1 d P
S1A S 0.5023(6) -0.0967(13) 0.3703(8) 0.0327(3) Uani 0.104(3) 1 d P
S1B S 0.5025(11) -0.149(2) 0.3379(12) 0.0327(3) Uani 0.046(2) 1 d P
N1 N 0.57468(15) -0.0025(2) 0.31820(12) 0.0250(5) Uani 1 1 d .
N2 N 0.72383(16) -0.1174(2) 0.34647(12) 0.0296(5) Uani 1 1 d .
H2 H 0.7884 -0.1168 0.3392 0.036 Uiso 1 1 calc R
N3 N 0.65517(15) 0.1256(2) 0.20725(11) 0.0207(4) Uani 1 1 d .
C11 C 0.5884(2) -0.1956(3) 0.42357(15) 0.0278(6) Uani 1 1 d .
C12 C 0.5504(2) -0.2875(3) 0.47280(15) 0.0288(6) Uani 1 1 d .
H12 H 0.4833 -0.2802 0.4883 0.035 Uiso 1 1 calc R
C13 C 0.6106(2) -0.3911(3) 0.49958(14) 0.0307(6) Uani 1 1 d .
H13 H 0.5849 -0.4548 0.5337 0.037 Uiso 1 1 calc R
C14 C 0.7076(2) -0.4017(3) 0.47675(15) 0.0316(6) Uani 1 1 d .
H14 H 0.7488 -0.4720 0.4958 0.038 Uiso 1 1 calc R
C15 C 0.7459(2) -0.3107(3) 0.42619(14) 0.0265(6) Uani 1 1 d .
H15 H 0.8128 -0.3187 0.4106 0.032 Uiso 1 1 calc R
C16 C 0.68582(19) -0.2082(3) 0.39871(14) 0.0240(5) Uani 1 1 d .
C20 C 0.66710(18) -0.0307(3) 0.30665(14) 0.0221(5) Uani 1 1 d .
C21 C 0.71554(18) 0.0414(2) 0.24468(13) 0.0194(5) Uani 1 1 d .
C22 C 0.8151(2) 0.0281(3) 0.22759(15) 0.0291(6) Uani 1 1 d .
H22 H 0.8564 -0.0318 0.2548 0.035 Uiso 1 1 calc R
C23 C 0.8538(2) 0.1028(3) 0.17062(16) 0.0361(7) Uani 1 1 d .
H23 H 0.9222 0.0960 0.1584 0.043 Uiso 1 1 calc R
C24 C 0.7916(2) 0.1870(3) 0.13199(16) 0.0366(7) Uani 1 1 d .
H24 H 0.8161 0.2389 0.0922 0.044 Uiso 1 1 calc R
C25 C 0.6932(2) 0.1951(3) 0.15167(14) 0.0288(6) Uani 1 1 d .
H25 H 0.6506 0.2529 0.1244 0.035 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'
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'
Mn Mn 0.3368 0.7283 '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
N3 Mn N3 162.33(11) . 3_655
N3 Mn N1 71.04(8) . .
N3 Mn N1 96.23(8) 3_655 .
N3 Mn N1 96.23(8) . 3_655
N3 Mn N1 71.04(8) 3_655 3_655
N1 Mn N1 90.50(12) . 3_655
N3 Mn Cl1 92.85(6) . .
N3 Mn Cl1 99.03(6) 3_655 .
N1 Mn Cl1 163.77(5) . .
N1 Mn Cl1 89.27(7) 3_655 .
N3 Mn Cl1 99.03(6) . 3_655
N3 Mn Cl1 92.85(6) 3_655 3_655
N1 Mn Cl1 89.27(7) . 3_655
N1 Mn Cl1 163.77(5) 3_655 3_655
Cl1 Mn Cl1 95.42(5) . 3_655
N1 S1 C11 101.76(13) . .
N1 S1A C11 103.6(5) . .
N1 S1B C11 91.7(9) . .
C20 N1 S1A 123.1(4) . .
C20 N1 S1 120.48(19) . .
C20 N1 S1B 113.1(6) . .
C20 N1 Mn 119.08(17) . .
S1A N1 Mn 117.0(3) . .
S1 N1 Mn 117.98(11) . .
S1B N1 Mn 116.1(5) . .
C20 N2 C16 124.0(2) . .
C20 N2 H2 118.0 . .
C16 N2 H2 118.0 . .
C25 N3 C21 118.2(2) . .
C25 N3 Mn 123.10(17) . .
C21 N3 Mn 118.25(16) . .
C12 C11 C16 120.7(3) . .
C12 C11 S1 119.8(2) . .
C16 C11 S1 119.2(2) . .
C12 C11 S1A 118.0(3) . .
C16 C11 S1A 118.3(3) . .
C12 C11 S1B 116.9(5) . .
C16 C11 S1B 107.6(5) . .
C11 C12 C13 119.5(3) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C14 C13 C12 120.1(3) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.7(3) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C16 C15 C14 119.5(3) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C15 C16 C11 119.6(2) . .
C15 C16 N2 119.6(2) . .
C11 C16 N2 120.8(2) . .
N1 C20 N2 125.9(2) . .
N1 C20 C21 116.5(2) . .
N2 C20 C21 117.6(2) . .
N3 C21 C22 121.7(2) . .
N3 C21 C20 114.6(2) . .
C22 C21 C20 123.6(2) . .
C23 C22 C21 119.3(2) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C24 C23 C22 118.7(3) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C23 C24 C25 119.0(3) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
N3 C25 C24 123.0(2) . .
N3 C25 H25 118.5 . .
C24 C25 H25 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn N3 2.260(2) .
Mn N3 2.260(2) 3_655
Mn N1 2.268(2) .
Mn N1 2.268(2) 3_655
Mn Cl1 2.4604(10) .
Mn Cl1 2.4604(10) 3_655
S1 N1 1.729(2) .
S1 C11 1.768(3) .
S1A N1 1.649(8) .
S1A C11 1.801(9) .
S1B N1 1.765(18) .
S1B C11 2.010(19) .
N1 C20 1.293(3) .
N2 C20 1.356(3) .
N2 C16 1.405(3) .
N2 H2 0.8800 .
N3 C25 1.332(3) .
N3 C21 1.346(3) .
C11 C12 1.375(4) .
C11 C16 1.395(4) .
C12 C13 1.387(4) .
C12 H12 0.9500 .
C13 C14 1.377(4) .
C13 H13 0.9500 .
C14 C15 1.387(4) .
C14 H14 0.9500 .
C15 C16 1.382(4) .
C15 H15 0.9500 .
C20 C21 1.492(3) .
C21 C22 1.384(4) .
C22 C23 1.380(4) .
C22 H22 0.9500 .
C23 C24 1.373(4) .
C23 H23 0.9500 .
C24 C25 1.376(4) .
C24 H24 0.9500 .
C25 H25 0.9500 .
