#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:27:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180430 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/99/7209970.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_7209970
loop_
_publ_author_name
'Šilha, Tomáš'
'Nemec, Ivan'
'Herchel, Radovan'
'Trávníček, Zdeněk'
_publ_section_title
;
 Structural and magnetic characterizations of the first manganese(iii)
 Schiff base complexes involving hexathiocyanidoplatinate(iv) bridges
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5351
_journal_paper_doi               10.1039/c3ce40524a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C38 H28 Mn2 N10 O4 Pt S6'
_chemical_formula_sum            'C38 H28 Mn2 N10 O4 Pt S6'
_chemical_formula_weight         1186.03
_chemical_name_systematic
;
?
;
_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_method           SHELXL-97
_cell_angle_alpha                94.6444(18)
_cell_angle_beta                 108.0186(19)
_cell_angle_gamma                108.183(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2341(2)
_cell_length_b                   10.5536(2)
_cell_length_c                   10.9976(2)
_cell_measurement_reflns_used    13328
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.23
_cell_measurement_theta_min      3.13
_cell_volume                     1052.24(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9753
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    4.259
_exptl_absorpt_correction_T_max  0.4543
_exptl_absorpt_correction_T_min  0.2945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0142
_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)+(0.0229P)²+0.5002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0364
_reflns_number_gt                3670
_reflns_number_total             3699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40524a.txt
_cod_data_source_block           t
_cod_database_code               7209970
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
Pt1 Pt 0.0000 0.0000 0.0000 0.00859(4) Uani 1 2 d S
Mn1 Mn 0.50570(3) 0.42339(3) 0.37062(3) 0.00904(7) Uani 1 1 d .
O1 O 0.36490(15) 0.47723(14) 0.25849(13) 0.0119(3) Uani 1 1 d .
O2 O 0.39592(15) 0.36661(14) 0.48076(13) 0.0111(3) Uani 1 1 d .
S1 S 0.09678(6) 0.23996(5) 0.01552(5) 0.01362(11) Uani 1 1 d .
S2 S 0.04641(6) 0.04240(6) 0.22776(5) 0.01622(12) Uani 1 1 d .
S3 S 0.23627(5) -0.01664(5) 0.04656(5) 0.01461(11) Uani 1 1 d .
N1 N 0.65117(18) 0.50213(17) 0.28965(16) 0.0114(4) Uani 1 1 d .
N2 N 0.66767(18) 0.37562(17) 0.48499(16) 0.0117(4) Uani 1 1 d .
N3 N -0.0295(2) 0.2822(2) -0.2387(2) 0.0249(5) Uani 1 1 d .
N4 N -0.0707(2) 0.2416(2) 0.2786(2) 0.0289(5) Uani 1 1 d .
N5 N 0.41917(19) 0.21511(18) 0.24346(17) 0.0151(4) Uani 1 1 d .
C1 C 0.3761(2) 0.5526(2) 0.16922(19) 0.0120(4) Uani 1 1 d .
C2 C 0.2518(2) 0.5812(2) 0.0987(2) 0.0132(4) Uani 1 1 d .
H2A H 0.1625 0.5439 0.1141 0.016 Uiso 1 1 calc R
C3 C 0.2584(2) 0.6625(2) 0.0077(2) 0.0155(4) Uani 1 1 d .
H3A H 0.1729 0.6795 -0.0401 0.019 Uiso 1 1 calc R
C4 C 0.3885(2) 0.7205(2) -0.0155(2) 0.0177(5) Uani 1 1 d .
H4A H 0.3928 0.7796 -0.0761 0.021 Uiso 1 1 calc R
C5 C 0.5102(2) 0.6915(2) 0.0495(2) 0.0168(5) Uani 1 1 d .
H5A H 0.5983 0.7295 0.0322 0.020 Uiso 1 1 calc R
C6 C 0.5067(2) 0.6065(2) 0.14154(19) 0.0132(4) Uani 1 1 d .
C7 C 0.6361(2) 0.5755(2) 0.2021(2) 0.0139(4) Uani 1 1 d .
H7A H 0.7176 0.6124 0.1752 0.017 Uiso 1 1 calc R
C8 C 0.7858(2) 0.4687(2) 0.3377(2) 0.0165(5) Uani 1 1 d .
H8A H 0.8709 0.5425 0.3328 0.020 Uiso 1 1 calc R
H8B H 0.7738 0.3834 0.2836 0.020 Uiso 1 1 calc R
C9 C 0.8113(2) 0.4522(2) 0.4784(2) 0.0157(4) Uani 1 1 d .
H9A H 0.8795 0.4023 0.5051 0.019 Uiso 1 1 calc R
H9B H 0.8545 0.5424 0.5372 0.019 Uiso 1 1 calc R
C10 C 0.6523(2) 0.2859(2) 0.55639(19) 0.0134(4) Uani 1 1 d .
H10A H 0.7367 0.2663 0.6024 0.016 Uiso 1 1 calc R
C11 C 0.5150(2) 0.2127(2) 0.5714(2) 0.0142(4) Uani 1 1 d .
C12 C 0.3923(2) 0.2541(2) 0.53188(19) 0.0120(4) Uani 1 1 d .
C13 C 0.2637(2) 0.1792(2) 0.5514(2) 0.0154(4) Uani 1 1 d .
H13A H 0.1801 0.2056 0.5246 0.018 Uiso 1 1 calc R
C14 C 0.2574(3) 0.0673(2) 0.6091(2) 0.0208(5) Uani 1 1 d .
H14A H 0.1689 0.0167 0.6207 0.025 Uiso 1 1 calc R
C15 C 0.3789(3) 0.0275(2) 0.6507(2) 0.0226(5) Uani 1 1 d .
H15A H 0.3739 -0.0493 0.6911 0.027 Uiso 1 1 calc R
C16 C 0.5062(3) 0.1006(2) 0.6326(2) 0.0184(5) Uani 1 1 d .
H16A H 0.5898 0.0746 0.6623 0.022 Uiso 1 1 calc R
C17 C 0.0185(2) 0.2606(2) -0.1366(2) 0.0159(5) Uani 1 1 d .
C18 C -0.0235(2) 0.1617(2) 0.2516(2) 0.0170(5) Uani 1 1 d .
C19 C 0.3426(2) 0.1211(2) 0.1630(2) 0.0119(4) Uani 1 1 d .
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
S2 Pt1 S2 180.0 . 2
S2 Pt1 S3 88.891(18) . .
S2 Pt1 S3 91.109(18) 2 .
S2 Pt1 S3 91.108(18) . 2
S2 Pt1 S3 88.892(18) 2 2
S3 Pt1 S3 180.0 . 2
S2 Pt1 S1 92.074(18) . 2
S2 Pt1 S1 87.926(18) 2 2
S3 Pt1 S1 87.915(17) . 2
S3 Pt1 S1 92.085(18) 2 2
S2 Pt1 S1 87.926(18) . .
S2 Pt1 S1 92.074(18) 2 .
S3 Pt1 S1 92.085(17) . .
S3 Pt1 S1 87.916(17) 2 .
S1 Pt1 S1 180.0 2 .
O1 Mn1 O2 94.70(6) . .
O1 Mn1 N1 92.67(7) . .
O2 Mn1 N1 168.56(7) . .
O1 Mn1 N2 175.35(7) . .
O2 Mn1 N2 89.65(6) . .
N1 Mn1 N2 82.78(7) . .
O1 Mn1 N5 92.68(6) . .
O2 Mn1 N5 94.33(6) . .
N1 Mn1 N5 94.04(7) . .
N2 Mn1 N5 88.62(6) . .
O1 Mn1 O2 91.70(5) . 2_666
O2 Mn1 O2 83.14(6) . 2_666
N1 Mn1 O2 87.92(6) . 2_666
N2 Mn1 O2 87.18(6) . 2_666
N5 Mn1 O2 175.10(6) . 2_666
O1 Mn1 Mn1 94.04(4) . 2_666
O2 Mn1 Mn1 47.04(4) . 2_666
N1 Mn1 Mn1 123.70(5) . 2_666
N2 Mn1 Mn1 87.71(5) . 2_666
N5 Mn1 Mn1 141.20(5) . 2_666
O2 Mn1 Mn1 36.09(3) 2_666 2_666
C1 O1 Mn1 129.64(13) . .
C12 O2 Mn1 122.03(12) . .
C12 O2 Mn1 117.04(11) . 2_666
Mn1 O2 Mn1 96.86(6) . 2_666
C17 S1 Pt1 103.46(7) . .
C18 S2 Pt1 105.26(8) . .
C19 S3 Pt1 101.97(7) . .
C7 N1 C8 120.64(17) . .
C7 N1 Mn1 125.63(14) . .
C8 N1 Mn1 113.72(13) . .
C10 N2 C9 122.03(17) . .
C10 N2 Mn1 125.06(14) . .
C9 N2 Mn1 112.90(13) . .
C19 N5 Mn1 160.55(16) . .
O1 C1 C2 118.10(18) . .
O1 C1 C6 123.47(18) . .
C2 C1 C6 118.43(19) . .
C3 C2 C1 120.6(2) . .
C3 C2 H2A 119.7 . .
C1 C2 H2A 119.7 . .
C2 C3 C4 121.00(19) . .
C2 C3 H3A 119.5 . .
C4 C3 H3A 119.5 . .
C5 C4 C3 119.5(2) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
C4 C5 C6 121.0(2) . .
C4 C5 H5A 119.5 . .
C6 C5 H5A 119.5 . .
C5 C6 C1 119.31(19) . .
C5 C6 C7 118.19(19) . .
C1 C6 C7 122.49(19) . .
N1 C7 C6 125.58(19) . .
N1 C7 H7A 117.2 . .
C6 C7 H7A 117.2 . .
N1 C8 C9 107.90(17) . .
N1 C8 H8A 110.1 . .
C9 C8 H8A 110.1 . .
N1 C8 H8B 110.1 . .
C9 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
N2 C9 C8 107.10(16) . .
N2 C9 H9A 110.3 . .
C8 C9 H9A 110.3 . .
N2 C9 H9B 110.3 . .
C8 C9 H9B 110.3 . .
H9A C9 H9B 108.5 . .
N2 C10 C11 124.17(19) . .
N2 C10 H10A 117.9 . .
C11 C10 H10A 117.9 . .
C16 C11 C12 119.1(2) . .
C16 C11 C10 118.55(19) . .
C12 C11 C10 122.25(19) . .
O2 C12 C13 118.42(18) . .
O2 C12 C11 122.56(18) . .
C13 C12 C11 118.96(19) . .
C14 C13 C12 120.5(2) . .
C14 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
C13 C14 C15 120.9(2) . .
C13 C14 H14A 119.5 . .
C15 C14 H14A 119.5 . .
C16 C15 C14 119.2(2) . .
C16 C15 H15A 120.4 . .
C14 C15 H15A 120.4 . .
C15 C16 C11 121.3(2) . .
C15 C16 H16A 119.4 . .
C11 C16 H16A 119.4 . .
N3 C17 S1 176.1(2) . .
N4 C18 S2 174.1(2) . .
N5 C19 S3 178.16(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 S2 2.3769(5) .
Pt1 S2 2.3769(5) 2
Pt1 S3 2.3777(5) .
Pt1 S3 2.3777(5) 2
Pt1 S1 2.3840(5) 2
Pt1 S1 2.3840(5) .
Mn1 O1 1.8560(13) .
Mn1 O2 1.9047(14) .
Mn1 N1 1.9667(17) .
Mn1 N2 1.9795(17) .
Mn1 N5 2.2567(18) .
Mn1 O2 2.3664(14) 2_666
Mn1 Mn1 3.2101(6) 2_666
O1 C1 1.323(2) .
O2 C12 1.350(2) .
O2 Mn1 2.3663(14) 2_666
S1 C17 1.681(2) .
S2 C18 1.671(2) .
S3 C19 1.669(2) .
N1 C7 1.286(3) .
N1 C8 1.478(3) .
N2 C10 1.281(3) .
N2 C9 1.467(3) .
N3 C17 1.151(3) .
N4 C18 1.155(3) .
N5 C19 1.151(3) .
C1 C2 1.406(3) .
C1 C6 1.417(3) .
C2 C3 1.374(3) .
C2 H2A 0.9500 .
C3 C4 1.393(3) .
C3 H3A 0.9500 .
C4 C5 1.370(3) .
C4 H4A 0.9500 .
C5 C6 1.407(3) .
C5 H5A 0.9500 .
C6 C7 1.437(3) .
C7 H7A 0.9500 .
C8 C9 1.521(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.444(3) .
C10 H10A 0.9500 .
C11 C16 1.401(3) .
C11 C12 1.411(3) .
C12 C13 1.398(3) .
C13 C14 1.379(3) .
C13 H13A 0.9500 .
C14 C15 1.392(3) .
C14 H14A 0.9500 .
C15 C16 1.374(3) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
