#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/91/7029136.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_7029136
loop_
_publ_author_name
'Chen, Ying'
'Cao, Fan'
'Wei, Rong-Min'
'Zhang, Yang'
'Zhang, Yi-Quan'
'Song, You'
_publ_section_title
;
 Spin-crossover phenomena of the mononuclear Mn(III) complex tuned by
 metal dithiolene counteranions.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3783
_journal_page_last               3791
_journal_paper_doi               10.1039/c3dt53173b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '2(C22 H26 Br2 Mn N4 O2), C8 N4 Pt S4'
_chemical_formula_sum            'C52 H52 Br4 Mn2 N12 O4 Pt S4'
_chemical_formula_weight         1661.91
_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                78.835(2)
_cell_angle_beta                 78.768(2)
_cell_angle_gamma                85.630(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3184(11)
_cell_length_b                   10.0509(13)
_cell_length_c                   18.595(2)
_cell_measurement_reflns_used    3333
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      23.666
_cell_measurement_theta_min      2.4985
_cell_volume                     1494.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      400(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0369
_diffrn_reflns_av_unetI/netI     0.0569
_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       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12122
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    5.617
_exptl_absorpt_correction_T_max  0.5521
_exptl_absorpt_correction_T_min  0.2586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5813
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1009P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                4449
_reflns_number_total             5813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53173b.txt
_cod_data_source_block           pt400
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/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_Hall     -P1
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7029136
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
Br1 Br 0.22910(9) 0.71838(8) 1.06611(4) 0.0894(2) Uani 1 1 d .
Br2 Br 1.27603(9) 1.26728(7) 0.93933(4) 0.08414(19) Uani 1 1 d .
C1 C 0.5816(6) 0.7608(5) 0.8351(3) 0.0498(12) Uani 1 1 d .
C2 C 0.5033(7) 0.6408(5) 0.8670(3) 0.0624(15) Uani 1 1 d .
H2 H 0.5207 0.5673 0.8424 0.075 Uiso 1 1 calc R
C3 C 0.3998(7) 0.6306(6) 0.9351(4) 0.0667(17) Uani 1 1 d .
H3 H 0.3492 0.5492 0.9560 0.080 Uiso 1 1 calc R
C4 C 0.3694(6) 0.7352(5) 0.9726(3) 0.0568(14) Uani 1 1 d .
C5 C 0.4408(6) 0.8581(5) 0.9403(3) 0.0513(13) Uani 1 1 d .
H5 H 0.4174 0.9310 0.9653 0.062 Uiso 1 1 calc R
C6 C 0.5463(5) 0.8751(5) 0.8716(3) 0.0466(12) Uani 1 1 d .
C7 C 0.5978(6) 1.0055(4) 0.8366(3) 0.0477(12) Uani 1 1 d .
H7 H 0.5412 1.0788 0.8552 0.057 Uiso 1 1 calc R
C8 C 0.7331(7) 1.1710(5) 0.7391(3) 0.0600(15) Uani 1 1 d .
H8A H 0.8444 1.1987 0.7345 0.072 Uiso 1 1 calc R
H8B H 0.6594 1.2323 0.7656 0.072 Uiso 1 1 calc R
C9 C 0.6931(8) 1.1792(6) 0.6622(4) 0.0710(18) Uani 1 1 d .
H9A H 0.6879 1.2738 0.6385 0.085 Uiso 1 1 calc R
H9B H 0.5853 1.1436 0.6677 0.085 Uiso 1 1 calc R
C10 C 0.8152(7) 1.1024(6) 0.6113(3) 0.0662(16) Uani 1 1 d .
H10A H 0.7889 1.1231 0.5617 0.079 Uiso 1 1 calc R
H10B H 0.9242 1.1339 0.6081 0.079 Uiso 1 1 calc R
C11 C 0.9360(7) 0.8849(6) 0.5841(3) 0.0678(16) Uani 1 1 d .
H11A H 1.0428 0.9237 0.5754 0.081 Uiso 1 1 calc R
H11B H 0.8997 0.8957 0.5367 0.081 Uiso 1 1 calc R
C12 C 0.9467(8) 0.7340(6) 0.6192(3) 0.0720(17) Uani 1 1 d .
H12A H 0.8399 0.6952 0.6276 0.086 Uiso 1 1 calc R
H12B H 1.0230 0.6853 0.5860 0.086 Uiso 1 1 calc R
C13 C 1.0036(8) 0.5839(6) 0.7323(4) 0.0744(19) Uani 1 1 d .
H13A H 1.0748 0.5269 0.7020 0.089 Uiso 1 1 calc R
H13B H 0.8934 0.5511 0.7413 0.089 Uiso 1 1 calc R
C14 C 1.0593(8) 0.5697(6) 0.8060(4) 0.0756(19) Uani 1 1 d .
H14A H 1.1680 0.6053 0.7967 0.091 Uiso 1 1 calc R
H14B H 1.0686 0.4738 0.8269 0.091 Uiso 1 1 calc R
C15 C 0.9495(7) 0.6401(5) 0.8640(3) 0.0634(16) Uani 1 1 d .
H15A H 0.8378 0.6113 0.8713 0.076 Uiso 1 1 calc R
H15B H 0.9870 0.6156 0.9112 0.076 Uiso 1 1 calc R
C16 C 1.0298(6) 0.8505(5) 0.8744(3) 0.0519(12) Uani 1 1 d U
H16 H 1.0539 0.8065 0.9200 0.062 Uiso 1 1 calc R
C17 C 1.0797(5) 0.9895(5) 0.8467(3) 0.0448(10) Uani 1 1 d U
C18 C 1.1325(6) 1.0555(5) 0.8963(3) 0.0518(11) Uani 1 1 d U
H18 H 1.1177 1.0176 0.9467 0.062 Uiso 1 1 calc R
C19 C 1.2079(6) 1.1791(5) 0.8698(3) 0.0499(11) Uani 1 1 d U
C20 C 1.2314(6) 1.2302(5) 0.7973(3) 0.0544(12) Uani 1 1 d U
H20 H 1.2837 1.3120 0.7806 0.065 Uiso 1 1 calc R
C21 C 1.1832(6) 1.1693(5) 0.7462(3) 0.0524(13) Uani 1 1 d .
H21 H 1.2038 1.2082 0.6959 0.063 Uiso 1 1 calc R
C22 C 1.0999(5) 1.0440(5) 0.7713(3) 0.0441(12) Uani 1 1 d .
C23 C 0.4958(8) 0.5896(7) 0.6506(4) 0.080(2) Uani 1 1 d .
C24 C 0.5178(6) 0.7011(5) 0.5913(3) 0.0578(14) Uani 1 1 d .
C25 C 0.6124(7) 0.6881(6) 0.5246(3) 0.0620(14) Uani 1 1 d U
C26 C 0.6889(8) 0.5660(6) 0.5110(4) 0.0720(17) Uani 1 1 d U
Mn1 Mn 0.86968(8) 0.87747(7) 0.74395(4) 0.04165(17) Uani 1 1 d .
N1 N 0.7164(5) 1.0319(4) 0.7814(2) 0.0491(10) Uani 1 1 d .
N2 N 0.8163(5) 0.9547(5) 0.6369(2) 0.0592(12) Uani 1 1 d .
H28 H 0.7148 0.9271 0.6365 0.071 Uiso 1 1 calc R
N3 N 1.0038(5) 0.7220(4) 0.6910(3) 0.0600(12) Uani 1 1 d .
H27 H 1.1104 0.7459 0.6793 0.072 Uiso 1 1 calc R
N4 N 0.9539(5) 0.7853(4) 0.8389(2) 0.0491(10) Uani 1 1 d .
N5 N 0.4701(10) 0.4976(6) 0.6989(4) 0.121(3) Uani 1 1 d .
N6 N 0.7582(9) 0.4677(6) 0.4988(4) 0.110(2) Uani 1 1 d U
O1 O 0.6869(4) 0.7683(3) 0.7703(2) 0.0537(9) Uani 1 1 d .
O2 O 1.0514(4) 0.9887(3) 0.72149(17) 0.0475(8) Uani 1 1 d .
Pt1 Pt 0.5000 1.0000 0.5000 0.04956(8) Uani 1 2 d S
S1 S 0.6521(2) 0.82739(15) 0.45220(8) 0.0645(4) Uani 1 1 d .
S2 S 0.42139(18) 0.85284(14) 0.61046(8) 0.0610(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'
Br Br -0.2901 2.4595 '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
O1 C1 C2 119.6(5) . .
O1 C1 C6 121.1(4) . .
C2 C1 C6 119.2(5) . .
C3 C2 C1 119.9(5) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C4 C3 C2 122.2(5) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C3 C4 C5 118.9(5) . .
C3 C4 Br1 121.4(4) . .
C5 C4 Br1 119.6(4) . .
C4 C5 C6 121.7(5) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C5 C6 C7 119.4(5) . .
C5 C6 C1 117.9(4) . .
C7 C6 C1 122.2(4) . .
N1 C7 C6 125.3(4) . .
N1 C7 H7 117.3 . .
C6 C7 H7 117.3 . .
N1 C8 C9 110.2(5) . .
N1 C8 H8A 109.6 . .
C9 C8 H8A 109.6 . .
N1 C8 H8B 109.6 . .
C9 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
C8 C9 C10 114.5(5) . .
C8 C9 H9A 108.6 . .
C10 C9 H9A 108.6 . .
C8 C9 H9B 108.6 . .
C10 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
N2 C10 C9 113.3(4) . .
N2 C10 H10A 108.9 . .
C9 C10 H10A 108.9 . .
N2 C10 H10B 108.9 . .
C9 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
N2 C11 C12 107.9(4) . .
N2 C11 H11A 110.1 . .
C12 C11 H11A 110.1 . .
N2 C11 H11B 110.1 . .
C12 C11 H11B 110.1 . .
H11A C11 H11B 108.4 . .
N3 C12 C11 108.4(5) . .
N3 C12 H12A 110.0 . .
C11 C12 H12A 110.0 . .
N3 C12 H12B 110.0 . .
C11 C12 H12B 110.0 . .
H12A C12 H12B 108.4 . .
N3 C13 C14 113.7(5) . .
N3 C13 H13A 108.8 . .
C14 C13 H13A 108.8 . .
N3 C13 H13B 108.8 . .
C14 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
C13 C14 C15 115.8(5) . .
C13 C14 H14A 108.3 . .
C15 C14 H14A 108.3 . .
C13 C14 H14B 108.3 . .
C15 C14 H14B 108.3 . .
H14A C14 H14B 107.4 . .
N4 C15 C14 109.4(4) . .
N4 C15 H15A 109.8 . .
C14 C15 H15A 109.8 . .
N4 C15 H15B 109.8 . .
C14 C15 H15B 109.8 . .
H15A C15 H15B 108.2 . .
N4 C16 C17 123.4(5) . .
N4 C16 H16 118.3 . .
C17 C16 H16 118.3 . .
C22 C17 C18 121.4(4) . .
C22 C17 C16 120.6(5) . .
C18 C17 C16 117.0(4) . .
C17 C18 C19 119.4(5) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C20 C19 C18 119.4(5) . .
C20 C19 Br2 122.3(4) . .
C18 C19 Br2 118.2(4) . .
C19 C20 C21 123.6(5) . .
C19 C20 H20 118.2 . .
C21 C20 H20 118.2 . .
C20 C21 C22 118.9(5) . .
C20 C21 H21 120.5 . .
C22 C21 H21 120.6 . .
O2 C22 C17 124.9(4) . .
O2 C22 C21 117.9(4) . .
C17 C22 C21 117.2(5) . .
N5 C23 C24 176.7(8) . .
C25 C24 C23 120.8(5) . .
C25 C24 S2 123.5(4) . .
C23 C24 S2 115.7(5) . .
C24 C25 C26 122.4(5) . .
C24 C25 S1 121.5(4) . .
C26 C25 S1 116.0(5) . .
N6 C26 C25 177.2(7) . .
O1 Mn1 O2 177.64(16) . .
O1 Mn1 N4 90.81(16) . .
O2 Mn1 N4 87.64(15) . .
O1 Mn1 N1 87.41(15) . .
O2 Mn1 N1 91.16(15) . .
N4 Mn1 N1 101.76(17) . .
O1 Mn1 N2 92.32(17) . .
O2 Mn1 N2 89.48(16) . .
N4 Mn1 N2 170.46(17) . .
N1 Mn1 N2 87.38(17) . .
O1 Mn1 N3 88.82(16) . .
O2 Mn1 N3 92.88(16) . .
N4 Mn1 N3 87.13(18) . .
N1 Mn1 N3 170.38(18) . .
N2 Mn1 N3 83.93(18) . .
C7 N1 C8 119.5(4) . .
C7 N1 Mn1 120.7(3) . .
C8 N1 Mn1 119.4(3) . .
C10 N2 C11 110.9(4) . .
C10 N2 Mn1 117.9(4) . .
C11 N2 Mn1 106.0(3) . .
C10 N2 H28 107.2 . .
C11 N2 H28 107.2 . .
Mn1 N2 H28 107.2 . .
C13 N3 C12 112.9(5) . .
C13 N3 Mn1 118.8(4) . .
C12 N3 Mn1 105.5(3) . .
C13 N3 H27 106.3 . .
C12 N3 H27 106.3 . .
Mn1 N3 H27 106.3 . .
C16 N4 C15 116.2(4) . .
C16 N4 Mn1 122.0(3) . .
C15 N4 Mn1 121.3(4) . .
C1 O1 Mn1 123.5(3) . .
C22 O2 Mn1 122.9(3) . .
S1 Pt1 S1 180.00(7) 2_676 .
S1 Pt1 S2 90.45(5) 2_676 .
S1 Pt1 S2 89.55(5) . .
S1 Pt1 S2 89.55(5) 2_676 2_676
S1 Pt1 S2 90.45(5) . 2_676
S2 Pt1 S2 180.000(1) . 2_676
C25 S1 Pt1 103.0(2) . .
C24 S2 Pt1 102.25(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C4 1.881(5) .
Br2 C19 1.892(5) .
C1 O1 1.337(6) .
C1 C2 1.387(7) .
C1 C6 1.428(7) .
C2 C3 1.376(8) .
C2 H2 0.9300 .
C3 C4 1.353(9) .
C3 H3 0.9300 .
C4 C5 1.388(7) .
C5 C6 1.391(7) .
C5 H5 0.9300 .
C6 C7 1.404(6) .
C7 N1 1.280(6) .
C7 H7 0.9300 .
C8 N1 1.467(6) .
C8 C9 1.516(9) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.520(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.468(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N2 1.493(7) .
C11 C12 1.533(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N3 1.483(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N3 1.450(7) .
C13 C14 1.508(10) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.520(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N4 1.444(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N4 1.286(7) .
C16 C17 1.454(6) .
C16 H16 0.9300 .
C17 C22 1.385(6) .
C17 C18 1.386(7) .
C18 C19 1.394(7) .
C18 H18 0.9300 .
C19 C20 1.329(7) .
C20 C21 1.359(8) .
C20 H20 0.9300 .
C21 C22 1.437(6) .
C21 H21 0.9300 .
C22 O2 1.308(6) .
C23 N5 1.158(9) .
C23 C24 1.407(8) .
C24 C25 1.356(8) .
C24 S2 1.735(6) .
C25 C26 1.383(8) .
C25 S1 1.746(6) .
C26 N6 1.144(9) .
Mn1 O1 1.874(3) .
Mn1 O2 1.882(3) .
Mn1 N4 2.054(4) .
Mn1 N1 2.071(4) .
Mn1 N2 2.111(4) .
Mn1 N3 2.135(5) .
N2 H28 0.9100 .
N3 H27 0.9100 .
Pt1 S1 2.2859(16) 2_676
Pt1 S1 2.2859(16) .
Pt1 S2 2.2982(14) .
Pt1 S2 2.2982(14) 2_676
