#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:20:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179105 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/67/4306736.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_4306736
loop_
_publ_author_name
'Chia-Huei Lin'
'Chien-Ge Chen'
'Ming-Li Tsai'
'Gene-Hsiang Lee'
'Wen-Feng Liaw'
_publ_section_title
;
Monoanionic {Mn(NO)}5 and Dianionic {Mn(NO)}6 Thiolatonitrosylmanganese
Complexes: [(NO)Mn(L)2]- and [(NO)Mn(L)2]2- (LH2= 1,2-Benzenedithiol and
Toluene-3,4-dithiol)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11435
_journal_page_last               11443
_journal_paper_doi               10.1021/ic801553s
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C20 H32 Mn N3 O S4'
_chemical_formula_weight         513.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 102.7350(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7365(3)
_cell_length_b                   9.0875(2)
_cell_length_c                   12.2076(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     1269.98(5)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15925
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+2.0012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                2242
_reflns_number_total             2912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801553s_si_005.cif
_cod_data_source_block           ic10512
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306736
#BEGIN Tags that were not found in dictionaries:
_expt-colour                     green
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.49202(10) 0.46101(11) 0.47734(9) 0.0349(3) Uani 0.50 1 d P . .
S1 S 0.48358(9) 0.34497(10) 0.63585(9) 0.0437(3) Uani 1 1 d . . .
S2 S 0.31310(9) 0.55762(10) 0.47702(8) 0.0409(3) Uani 1 1 d . . .
O1 O 0.4368(5) 0.2258(6) 0.3252(5) 0.0456(13) Uani 0.50 1 d P . .
N1 N 0.4609(5) 0.3289(6) 0.3883(5) 0.0341(13) Uani 0.50 1 d P . .
N2 N 0.2314(3) 0.0035(4) 0.4256(3) 0.0524(10) Uani 1 1 d . . .
C1 C 0.3380(4) 0.3568(4) 0.6483(3) 0.0409(9) Uani 1 1 d . . .
C2 C 0.2937(4) 0.2698(5) 0.7234(3) 0.0479(10) Uani 1 1 d . . .
H2A H 0.3444 0.2042 0.7717 0.058 Uiso 1 1 calc R . .
C3 C 0.1779(4) 0.2773(5) 0.7291(4) 0.0520(11) Uani 1 1 d . . .
H3A H 0.1494 0.2157 0.7799 0.062 Uiso 1 1 calc R . .
C4 C 0.1023(4) 0.3744(5) 0.6607(4) 0.0499(10) Uani 1 1 d . . .
H4A H 0.0226 0.3801 0.6650 0.060 Uiso 1 1 calc R . .
C5 C 0.1453(4) 0.4637(4) 0.5855(4) 0.0461(10) Uani 1 1 d . . .
H5A H 0.0943 0.5310 0.5392 0.055 Uiso 1 1 calc R . .
C6 C 0.2612(3) 0.4554(4) 0.5776(3) 0.0380(8) Uani 1 1 d . . .
C7 C 0.1892(5) 0.1573(5) 0.4231(4) 0.0633(14) Uani 1 1 d . . .
H7A H 0.2494 0.2237 0.4072 0.095 Uiso 1 1 calc R . .
H7B H 0.1726 0.1824 0.4961 0.095 Uiso 1 1 calc R . .
H7C H 0.1178 0.1676 0.3644 0.095 Uiso 1 1 calc R . .
C8 C 0.3286(4) -0.0217(5) 0.5234(4) 0.0538(11) Uani 1 1 d . . .
H8A H 0.3928 0.0458 0.5200 0.081 Uiso 1 1 calc R . .
H8B H 0.3560 -0.1235 0.5224 0.081 Uiso 1 1 calc R . .
H8D H 0.3016 -0.0042 0.5927 0.081 Uiso 1 1 calc R . .
C9 C 0.2632(8) -0.0419(9) 0.3239(5) 0.126(4) Uani 1 1 d . . .
H9A H 0.3310 0.0150 0.3137 0.189 Uiso 1 1 calc R . .
H9D H 0.1975 -0.0248 0.2601 0.189 Uiso 1 1 calc R . .
H9B H 0.2829 -0.1469 0.3285 0.189 Uiso 1 1 calc R . .
C10 C 0.1298(6) -0.0954(6) 0.4405(9) 0.125(4) Uani 1 1 d . . .
H10D H 0.1514 -0.1988 0.4349 0.187 Uiso 1 1 calc R . .
H10A H 0.0604 -0.0730 0.3818 0.187 Uiso 1 1 calc R . .
H10B H 0.1127 -0.0774 0.5144 0.187 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'
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'
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
_geom_angle_publ_flag
Mn Mn N1 175.9(3) 3_666 . ?
Mn Mn S1 83.15(15) 3_666 . ?
N1 Mn S1 100.8(2) . . ?
Mn Mn S2 80.94(15) 3_666 3_666 ?
N1 Mn S2 100.3(2) . 3_666 ?
S1 Mn S2 89.23(5) . 3_666 ?
Mn Mn S2 76.25(15) 3_666 . ?
N1 Mn S2 102.4(2) . . ?
S1 Mn S2 88.07(6) . . ?
S2 Mn S2 157.19(5) 3_666 . ?
Mn Mn S1 74.13(14) 3_666 3_666 ?
N1 Mn S1 101.9(2) . 3_666 ?
S1 Mn S1 157.29(5) . 3_666 ?
S2 Mn S1 87.23(5) 3_666 3_666 ?
S2 Mn S1 86.57(5) . 3_666 ?
Mn Mn N1 2.66(18) 3_666 3_666 ?
N1 Mn N1 178.52(10) . 3_666 ?
S1 Mn N1 80.64(14) . 3_666 ?
S2 Mn N1 80.11(14) 3_666 3_666 ?
S2 Mn N1 77.10(14) . 3_666 ?
S1 Mn N1 76.65(14) 3_666 3_666 ?
C1 S1 Mn 106.11(13) . . ?
C1 S1 Mn 104.98(13) . 3_666 ?
Mn S1 Mn 22.71(5) . 3_666 ?
C6 S2 Mn 106.22(14) . 3_666 ?
C6 S2 Mn 104.90(14) . . ?
Mn S2 Mn 22.81(5) 3_666 . ?
O1 N1 Mn 177.2(6) . . ?
O1 N1 Mn 178.5(5) . 3_666 ?
Mn N1 Mn 1.48(10) . 3_666 ?
C9 N2 C8 110.6(4) . . ?
C9 N2 C7 113.8(4) . . ?
C8 N2 C7 111.0(3) . . ?
C9 N2 C10 107.0(6) . . ?
C8 N2 C10 107.2(5) . . ?
C7 N2 C10 106.9(4) . . ?
C2 C1 C6 118.6(4) . . ?
C2 C1 S1 122.3(3) . . ?
C6 C1 S1 119.1(3) . . ?
C3 C2 C1 121.3(4) . . ?
C2 C3 C4 120.4(4) . . ?
C3 C4 C5 119.2(4) . . ?
C6 C5 C4 121.0(4) . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 S2 121.2(3) . . ?
C1 C6 S2 119.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn Mn 0.893(2) 3_666 ?
Mn N1 1.607(6) . ?
Mn S1 2.2249(15) . ?
Mn S2 2.2380(15) 3_666 ?
Mn S2 2.2753(16) . ?
Mn S1 2.2966(14) 3_666 ?
Mn N1 2.498(6) 3_666 ?
S1 C1 1.751(4) . ?
S1 Mn 2.2966(14) 3_666 ?
S2 C6 1.752(4) . ?
S2 Mn 2.2380(15) 3_666 ?
O1 N1 1.206(8) . ?
N1 Mn 2.498(6) 3_666 ?
N2 C9 1.434(7) . ?
N2 C8 1.476(5) . ?
N2 C7 1.481(5) . ?
N2 C10 1.535(8) . ?
C1 C2 1.395(6) . ?
C1 C6 1.420(5) . ?
C2 C3 1.378(7) . ?
C3 C4 1.391(6) . ?
C4 C5 1.399(6) . ?
C5 C6 1.388(6) . ?
