#------------------------------------------------------------------------------
#$Date: 2022-03-18 10:45:34 +0200 (Fri, 18 Mar 2022) $
#$Revision: 273793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/47/8104793.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_8104793
loop_
_publ_author_name
'Ha, Kwang'
_publ_section_title
;
 Crystal structure of catena-poly[di(μ 2-cyanido-κ2
 C:N)-dicyanido-tetrakis(dimethyl
 sulfoxide-\kO)-manganese(II)-platinum(II)], C12H24MnN4O4PtS4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              657
_journal_page_last               658
_journal_paper_doi               10.1515/ncrs-2021-0029
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C12 H24 Mn N4 O4 Pt S4'
_chemical_formula_sum            'C12 H24 Mn N4 O4 Pt S4'
_chemical_formula_weight         666.62
_chemical_name_systematic
;
catena-[di(μ₂-cyanido)-dicyanido-tetrakis(dimethyl 
sulfoxide-κ-O)-manganese(II)-platinum(II)]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                68.9266(7)
_cell_angle_beta                 76.5614(8)
_cell_angle_gamma                85.8639(8)
_cell_formula_units_Z            1
_cell_length_a                   7.5234(2)
_cell_length_b                   9.2143(2)
_cell_length_c                   9.4188(2)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.38
_cell_volume                     592.54(2)
_computing_cell_refinement       'Bruker SAINT [1]'
_computing_data_collection       'Bruker APEX2 [1]'
_computing_data_reduction        'Bruker SAINT [1]'
_computing_molecular_graphics    'ORTEP-III [3]'
_computing_publication_material  'SHELXL-2014/7 [2]'
_computing_structure_refinement  'SHELXL-2014/7 [2]'
_computing_structure_solution    'SHELXL-2014/7 [2]'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16474
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         3.634
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.803
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016) [1]'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_description       Block
_exptl_crystal_F_000             323
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+0.0391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0409
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2793
_reflns_number_total             2794
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0029_suppl.cif
_cod_data_source_block           Mn(DMSO)4Pt(CN)4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               8104793
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.0000 0.5000 0.01992(5) Uani 1 2 d S . P . .
Mn1 Mn 0.5000 0.5000 0.0000 0.01939(9) Uani 1 2 d S . P . .
S1 S 0.16671(7) 0.24650(6) 0.08218(7) 0.02969(11) Uani 1 1 d . . . . .
S2 S 0.40896(8) 0.63399(8) 0.28672(7) 0.03753(13) Uani 1 1 d . . . . .
O1 O 0.2583(2) 0.4018(2) -0.02187(19) 0.0332(3) Uani 1 1 d . . . . .
O2 O 0.3319(2) 0.5695(2) 0.1872(2) 0.0338(3) Uani 1 1 d . . . . .
N1 N 0.1455(4) 0.1482(3) 0.6396(3) 0.0547(6) Uani 1 1 d . . . . .
N2 N 0.5449(3) 0.2803(2) 0.1848(2) 0.0327(4) Uani 1 1 d . . . . .
C1 C 0.2745(3) 0.0953(3) 0.5877(3) 0.0325(5) Uani 1 1 d . . . . .
C2 C 0.5301(3) 0.1783(2) 0.2991(2) 0.0256(4) Uani 1 1 d . . . . .
C3 C -0.0059(4) 0.2262(4) -0.0098(3) 0.0425(6) Uani 1 1 d . . . . .
H3A H 0.0502 0.2072 -0.1051 0.064 Uiso 1 1 calc R U . . .
H3B H -0.0764 0.3208 -0.0345 0.064 Uiso 1 1 calc R U . . .
H3C H -0.0859 0.1394 0.0599 0.064 Uiso 1 1 calc R U . . .
C4 C 0.0243(4) 0.2815(4) 0.2456(3) 0.0469(7) Uani 1 1 d . . . . .
H4A H -0.0520 0.3706 0.2095 0.070 Uiso 1 1 calc R U . . .
H4B H 0.0996 0.3022 0.3070 0.070 Uiso 1 1 calc R U . . .
H4C H -0.0525 0.1907 0.3093 0.070 Uiso 1 1 calc R U . . .
C5 C 0.2392(5) 0.5929(6) 0.4631(4) 0.0677(10) Uani 1 1 d . . . . .
H5A H 0.1254 0.6411 0.4399 0.102 Uiso 1 1 calc R U . . .
H5B H 0.2789 0.6339 0.5323 0.102 Uiso 1 1 calc R U . . .
H5C H 0.2209 0.4813 0.5131 0.102 Uiso 1 1 calc R U . . .
C6 C 0.3754(8) 0.8379(4) 0.2065(6) 0.0814(13) Uani 1 1 d . . . . .
H6A H 0.4131 0.8884 0.2692 0.122 Uiso 1 1 calc R U . . .
H6B H 0.2472 0.8579 0.2060 0.122 Uiso 1 1 calc R U . . .
H6C H 0.4477 0.8786 0.1005 0.122 Uiso 1 1 calc R U . . .
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'
Mn Mn 0.3368 0.7283 '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'
Pt Pt -1.7033 8.3905 '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'
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
C2 Pt1 C2 180.0 2_656 .
C2 Pt1 C1 89.84(9) 2_656 .
C2 Pt1 C1 90.16(9) . .
C2 Pt1 C1 90.16(9) 2_656 2_656
C2 Pt1 C1 89.84(9) . 2_656
C1 Pt1 C1 180.0 . 2_656
O1 Mn1 O1 180.0 . 2_665
O1 Mn1 O2 90.60(6) . 2_665
O1 Mn1 O2 89.40(6) 2_665 2_665
O1 Mn1 O2 89.40(6) . .
O1 Mn1 O2 90.60(6) 2_665 .
O2 Mn1 O2 180.0 2_665 .
O1 Mn1 N2 90.78(7) . .
O1 Mn1 N2 89.22(7) 2_665 .
O2 Mn1 N2 93.43(7) 2_665 .
O2 Mn1 N2 86.57(7) . .
O1 Mn1 N2 89.22(7) . 2_665
O1 Mn1 N2 90.78(7) 2_665 2_665
O2 Mn1 N2 86.57(7) 2_665 2_665
O2 Mn1 N2 93.43(7) . 2_665
N2 Mn1 N2 180.0 . 2_665
O1 S1 C3 104.62(12) . .
O1 S1 C4 105.29(13) . .
C3 S1 C4 98.58(14) . .
O2 S2 C6 103.92(16) . .
O2 S2 C5 105.00(16) . .
C6 S2 C5 98.3(2) . .
S1 O1 Mn1 127.03(10) . .
S2 O2 Mn1 123.69(10) . .
C2 N2 Mn1 163.19(18) . .
N1 C1 Pt1 179.1(2) . .
N2 C2 Pt1 179.14(19) . .
S1 C3 H3A 109.5 . .
S1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
S1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
S1 C4 H4A 109.5 . .
S1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
S1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
S2 C5 H5A 109.5 . .
S2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
S2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
S2 C6 H6A 109.5 . .
S2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
S2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C2 1.987(2) 2_656
Pt1 C2 1.987(2) .
Pt1 C1 1.997(2) .
Pt1 C1 1.997(2) 2_656
Mn1 O1 2.1713(15) .
Mn1 O1 2.1713(15) 2_665
Mn1 O2 2.1862(16) 2_665
Mn1 O2 2.1862(16) .
Mn1 N2 2.2097(19) .
Mn1 N2 2.2097(19) 2_665
S1 O1 1.5173(16) .
S1 C3 1.774(3) .
S1 C4 1.778(3) .
S2 O2 1.5064(17) .
S2 C6 1.779(4) .
S2 C5 1.779(3) .
N1 C1 1.140(4) .
N2 C2 1.135(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 H3C 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 H4C 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 H5C 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 H6C 0.9700 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C3 S1 O1 Mn1 -173.76(14) . . . .
C4 S1 O1 Mn1 82.87(16) . . . .
C6 S2 O2 Mn1 101.5(2) . . . .
C5 S2 O2 Mn1 -155.77(17) . . . .
