#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/91/7029132.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_7029132
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 Ni S4 '
_chemical_formula_sum            'C52 H52 Br4 Mn2 N12 Ni O4 S4'
_chemical_formula_weight         1525.53
_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                78.537(3)
_cell_angle_beta                 78.887(3)
_cell_angle_gamma                85.589(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3414(15)
_cell_length_b                   10.0287(18)
_cell_length_c                   18.604(3)
_cell_measurement_reflns_used    2108
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      23.3045
_cell_measurement_theta_min      2.169
_cell_volume                     1495.4(5)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0684
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10930
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    3.593
_exptl_absorpt_correction_T_max  0.7152
_exptl_absorpt_correction_T_min  0.2667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5165
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0005P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                3306
_reflns_number_total             5165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53173b.txt
_cod_data_source_block           ni-400
_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               7029132
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 0.22867(5) 0.72001(5) 1.06628(2) 0.09141(16) Uani 1 1 d .
Br2 Br 1.27804(5) 1.26904(5) 0.93774(3) 0.08673(14) Uani 1 1 d .
C1 C 0.5813(3) 0.7626(3) 0.83425(18) 0.0503(9) Uani 1 1 d .
C2 C 0.5017(4) 0.6427(4) 0.8674(2) 0.0654(11) Uani 1 1 d .
H2 H 0.5184 0.5693 0.8428 0.078 Uiso 1 1 calc R
C3 C 0.3989(4) 0.6296(4) 0.9357(2) 0.0673(12) Uani 1 1 d .
H3 H 0.3488 0.5478 0.9570 0.081 Uiso 1 1 calc R
C4 C 0.3707(4) 0.7377(4) 0.97204(19) 0.0588(11) Uani 1 1 d .
C5 C 0.4394(4) 0.8580(3) 0.94020(18) 0.0537(10) Uani 1 1 d .
H5 H 0.4145 0.9318 0.9643 0.064 Uiso 1 1 calc R
C6 C 0.5462(3) 0.8737(3) 0.87234(18) 0.0480(9) Uani 1 1 d .
C7 C 0.6005(4) 1.0077(3) 0.83521(18) 0.0543(10) Uani 1 1 d .
H7 H 0.5434 1.0818 0.8527 0.065 Uiso 1 1 calc R
C8 C 0.7332(4) 1.1735(3) 0.73784(19) 0.0618(10) Uani 1 1 d U
H8A H 0.8435 1.2026 0.7332 0.074 Uiso 1 1 calc R
H8B H 0.6585 1.2346 0.7638 0.074 Uiso 1 1 calc R
C9 C 0.6942(5) 1.1804(4) 0.6612(2) 0.0783(13) Uani 1 1 d .
H9A H 0.6896 1.2752 0.6370 0.094 Uiso 1 1 calc R
H9B H 0.5863 1.1455 0.6670 0.094 Uiso 1 1 calc R
C10 C 0.8132(5) 1.1031(4) 0.6103(2) 0.0736(13) Uani 1 1 d .
H10A H 0.7847 1.1235 0.5610 0.088 Uiso 1 1 calc R
H10B H 0.9223 1.1347 0.6059 0.088 Uiso 1 1 calc R
C11 C 0.9310(5) 0.8821(4) 0.5853(2) 0.0766(11) Uani 1 1 d U
H11A H 1.0361 0.9240 0.5742 0.092 Uiso 1 1 calc R
H11B H 0.8911 0.8903 0.5389 0.092 Uiso 1 1 calc R
C12 C 0.9515(5) 0.7346(4) 0.6189(2) 0.0755(11) Uani 1 1 d U
H12A H 0.8486 0.6904 0.6262 0.091 Uiso 1 1 calc R
H12B H 1.0322 0.6901 0.5855 0.091 Uiso 1 1 calc R
C13 C 0.9992(5) 0.5814(4) 0.7337(2) 0.0779(13) Uani 1 1 d .
H13A H 0.8881 0.5514 0.7426 0.094 Uiso 1 1 calc R
H13B H 1.0680 0.5225 0.7039 0.094 Uiso 1 1 calc R
C14 C 1.0536(5) 0.5654(4) 0.8065(2) 0.0795(14) Uani 1 1 d .
H14A H 1.1631 0.5988 0.7974 0.095 Uiso 1 1 calc R
H14B H 1.0600 0.4690 0.8276 0.095 Uiso 1 1 calc R
C15 C 0.9458(4) 0.6379(3) 0.8642(2) 0.0655(11) Uani 1 1 d .
H15A H 0.8336 0.6115 0.8711 0.079 Uiso 1 1 calc R
H15B H 0.9823 0.6116 0.9117 0.079 Uiso 1 1 calc R
C16 C 1.0264(4) 0.8528(3) 0.87405(18) 0.0527(10) Uani 1 1 d .
H16 H 1.0460 0.8100 0.9209 0.063 Uiso 1 1 calc R
C17 C 1.0803(3) 0.9903(3) 0.84606(17) 0.0469(9) Uani 1 1 d .
C18 C 1.1340(4) 1.0595(4) 0.89531(18) 0.0554(10) Uani 1 1 d .
H18 H 1.1200 1.0218 0.9459 0.066 Uiso 1 1 calc R
C19 C 1.2051(3) 1.1798(3) 0.86988(18) 0.0505(9) Uani 1 1 d .
C20 C 1.2345(4) 1.2348(3) 0.7944(2) 0.0571(10) Uani 1 1 d .
H20 H 1.2888 1.3157 0.7771 0.068 Uiso 1 1 calc R
C21 C 1.1826(4) 1.1689(4) 0.74495(19) 0.0560(10) Uani 1 1 d .
H21 H 1.2027 1.2057 0.6942 0.067 Uiso 1 1 calc R
C22 C 1.1008(3) 1.0482(3) 0.77025(17) 0.0468(8) Uani 1 1 d U
C23 C 0.4905(5) 0.5928(4) 0.6481(2) 0.0811(14) Uani 1 1 d .
C24 C 0.5165(4) 0.7066(4) 0.5880(2) 0.0633(11) Uani 1 1 d .
C25 C 0.6130(4) 0.6982(4) 0.5227(2) 0.0623(11) Uani 1 1 d .
C26 C 0.6912(5) 0.5721(5) 0.5080(2) 0.0838(14) Uani 1 1 d .
Mn1 Mn 0.86883(5) 0.87838(5) 0.74392(3) 0.04494(13) Uani 1 1 d U
N1 N 0.7184(3) 1.0334(3) 0.78119(14) 0.0505(7) Uani 1 1 d U
N2 N 0.8151(3) 0.9537(3) 0.63661(15) 0.0576(8) Uani 1 1 d U
H28 H 0.7136 0.9261 0.6369 0.069 Uiso 1 1 calc R
N3 N 1.0044(3) 0.7231(3) 0.69046(15) 0.0599(8) Uani 1 1 d U
H27 H 1.1110 0.7460 0.6799 0.072 Uiso 1 1 calc R
N4 N 0.9542(3) 0.7868(3) 0.83901(15) 0.0512(8) Uani 1 1 d .
N5 N 0.4701(6) 0.5045(4) 0.6971(2) 0.1230(17) Uani 1 1 d .
N6 N 0.7586(5) 0.4750(4) 0.4953(3) 0.1322(19) Uani 1 1 d .
Ni1 Ni 0.5000 1.0000 0.5000 0.05505(18) Uani 1 2 d S
O1 O 0.6848(2) 0.7686(2) 0.77052(12) 0.0529(6) Uani 1 1 d .
O2 O 1.0498(2) 0.9890(2) 0.72117(11) 0.0506(6) Uani 1 1 d U
S1 S 0.64719(13) 0.83997(11) 0.45249(5) 0.0724(3) Uani 1 1 d .
S2 S 0.42221(11) 0.86123(10) 0.60538(5) 0.0674(3) 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'
Ni Ni 0.3393 1.1124 '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 119.9(3) . .
O1 C1 C6 123.1(3) . .
C2 C1 C6 117.0(3) . .
C3 C2 C1 121.9(3) . .
C3 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
C4 C3 C2 119.8(3) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 120.3(3) . .
C5 C4 Br1 119.9(3) . .
C3 C4 Br1 119.8(3) . .
C4 C5 C6 121.4(3) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C1 119.6(3) . .
C5 C6 C7 119.8(3) . .
C1 C6 C7 119.8(3) . .
N1 C7 C6 125.9(3) . .
N1 C7 H7 117.0 . .
C6 C7 H7 117.0 . .
N1 C8 C9 110.5(3) . .
N1 C8 H8A 109.5 . .
C9 C8 H8A 109.5 . .
N1 C8 H8B 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
C8 C9 C10 115.8(3) . .
C8 C9 H9A 108.3 . .
C10 C9 H9A 108.3 . .
C8 C9 H9B 108.3 . .
C10 C9 H9B 108.3 . .
H9A C9 H9B 107.4 . .
N2 C10 C9 113.5(3) . .
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 110.9(3) . .
N2 C11 H11A 109.5 . .
C12 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 108.0 . .
N3 C12 C11 109.1(3) . .
N3 C12 H12A 109.9 . .
C11 C12 H12A 109.9 . .
N3 C12 H12B 109.9 . .
C11 C12 H12B 109.9 . .
H12A C12 H12B 108.3 . .
C14 C13 N3 114.1(3) . .
C14 C13 H13A 108.7 . .
N3 C13 H13A 108.7 . .
C14 C13 H13B 108.7 . .
N3 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
C13 C14 C15 115.8(3) . .
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 109.9(3) . .
N4 C15 H15A 109.7 . .
C14 C15 H15A 109.7 . .
N4 C15 H15B 109.7 . .
C14 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
N4 C16 C17 124.4(3) . .
N4 C16 H16 117.8 . .
C17 C16 H16 117.8 . .
C22 C17 C18 119.3(3) . .
C22 C17 C16 121.8(3) . .
C18 C17 C16 118.4(3) . .
C19 C18 C17 120.6(3) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 120.8(3) . .
C18 C19 Br2 119.3(3) . .
C20 C19 Br2 119.8(3) . .
C21 C20 C19 119.7(3) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C22 120.6(3) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
O2 C22 C21 119.0(3) . .
O2 C22 C17 122.2(3) . .
C21 C22 C17 118.8(3) . .
N5 C23 C24 178.2(5) . .
C25 C24 C23 122.5(4) . .
C25 C24 S2 121.0(3) . .
C23 C24 S2 116.4(3) . .
C24 C25 C26 121.5(3) . .
C24 C25 S1 121.1(3) . .
C26 C25 S1 117.4(3) . .
N6 C26 C25 177.3(5) . .
O2 Mn1 O1 177.80(10) . .
O2 Mn1 N4 87.25(10) . .
O1 Mn1 N4 91.35(10) . .
O2 Mn1 N1 90.93(10) . .
O1 Mn1 N1 87.69(10) . .
N4 Mn1 N1 101.34(11) . .
O2 Mn1 N2 89.88(10) . .
O1 Mn1 N2 91.78(10) . .
N4 Mn1 N2 170.06(11) . .
N1 Mn1 N2 88.22(11) . .
O2 Mn1 N3 92.19(10) . .
O1 Mn1 N3 89.43(10) . .
N4 Mn1 N3 87.47(11) . .
N1 Mn1 N3 170.79(11) . .
N2 Mn1 N3 83.12(11) . .
C7 N1 C8 118.9(3) . .
C7 N1 Mn1 120.9(2) . .
C8 N1 Mn1 119.60(19) . .
C11 N2 C10 111.9(3) . .
C11 N2 Mn1 106.1(2) . .
C10 N2 Mn1 117.6(2) . .
C11 N2 H28 106.9 . .
C10 N2 H28 106.9 . .
Mn1 N2 H28 106.9 . .
C12 N3 C13 112.5(3) . .
C12 N3 Mn1 106.5(2) . .
C13 N3 Mn1 117.2(2) . .
C12 N3 H27 106.7 . .
C13 N3 H27 106.7 . .
Mn1 N3 H27 106.7 . .
C16 N4 C15 118.2(3) . .
C16 N4 Mn1 121.9(2) . .
C15 N4 Mn1 119.7(2) . .
S1 Ni1 S1 180.000(1) 2_676 .
S1 Ni1 S2 91.86(4) 2_676 2_676
S1 Ni1 S2 88.14(4) . 2_676
S1 Ni1 S2 88.14(4) 2_676 .
S1 Ni1 S2 91.86(4) . .
S2 Ni1 S2 180.00(5) 2_676 .
C1 O1 Mn1 123.1(2) . .
C22 O2 Mn1 124.18(17) . .
C25 S1 Ni1 103.38(13) . .
C24 S2 Ni1 102.60(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C4 1.902(3) .
Br2 C19 1.896(4) .
C1 O1 1.319(3) .
C1 C2 1.392(5) .
C1 C6 1.419(5) .
C2 C3 1.377(5) .
C2 H2 0.9300 .
C3 C4 1.371(5) .
C3 H3 0.9300 .
C4 C5 1.352(5) .
C5 C6 1.386(4) .
C5 H5 0.9300 .
C6 C7 1.447(4) .
C7 N1 1.264(4) .
C7 H7 0.9300 .
C8 N1 1.475(4) .
C8 C9 1.509(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.515(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.481(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N2 1.473(5) .
C11 C12 1.497(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N3 1.463(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.484(6) .
C13 N3 1.487(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.526(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N4 1.476(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N4 1.269(4) .
C16 C17 1.447(5) .
C16 H16 0.9300 .
C17 C22 1.397(4) .
C17 C18 1.408(5) .
C18 C19 1.343(5) .
C18 H18 0.9300 .
C19 C20 1.384(5) .
C20 C21 1.382(5) .
C20 H20 0.9300 .
C21 C22 1.389(4) .
C21 H21 0.9300 .
C22 O2 1.330(4) .
C23 N5 1.135(5) .
C23 C24 1.427(5) .
C24 C25 1.335(5) .
C24 S2 1.744(4) .
C25 C26 1.429(6) .
C25 S1 1.729(4) .
C26 N6 1.130(6) .
Mn1 O2 1.875(2) .
Mn1 O1 1.888(2) .
Mn1 N4 2.054(3) .
Mn1 N1 2.065(3) .
Mn1 N2 2.109(3) .
Mn1 N3 2.145(3) .
N2 H28 0.9100 .
N3 H27 0.9100 .
Ni1 S1 2.1695(11) 2_676
Ni1 S1 2.1695(11) .
Ni1 S2 2.1829(10) 2_676
Ni1 S2 2.1829(10) .
