#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:09:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179278 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/98/4319892.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_4319892
loop_
_publ_author_name
'Wen-Feng Liaw'
'Chien-Kuo Hsieh'
'Ging-Yi Lin'
'Gene-Hsiang Lee'
_publ_section_title
;
 Syntheses, Reactivity, and π-Donating Ligand Metathesis Reaction of
 Five-Coordinate Sixteen-Electron Manganese(I) Complexes: Crystal
 Structures of [Mn(CO)3(-TeC6H4-o-NH-)]-,
 [(Mn(CO)3)2(μ-SC6H4-o-S-S-C6H4-o-μ-S-)], [(CO)3Mn(μ-SC6H4-o-NH2-)]2,
 and [(CO)3Mn(μ-SC8N2H4-o-S-)]22-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3468
_journal_page_last               3475
_journal_paper_doi               10.1021/ic000795a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C12 H12 N2 Te2'
_chemical_formula_weight         439.44
_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
_cell_angle_alpha                91.652(1)
_cell_angle_beta                 102.690(1)
_cell_angle_gamma                92.070(1)
_cell_formula_units_Z            4
_cell_length_a                   9.9473(1)
_cell_length_b                   10.1823(2)
_cell_length_c                   13.3691(2)
_cell_measurement_reflns_used    5586
_cell_measurement_temperature    150(1)
_cell_volume                     1319.23(4)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measurement_device       'Siemens SMART CCD'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16624
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.398
_exptl_absorpt_correction_T_max  0.6944
_exptl_absorpt_correction_T_min  0.4966
_exptl_absorpt_correction_type   ' empirical used sadabs'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.00193(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.027
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.027
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_obs          0.0243
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0285P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0580
_refine_ls_wR_factor_obs         0.0523
_reflns_number_observed          5115
_reflns_number_total             5970
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000795a_3.cif
_cod_data_source_block           ic6669
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319892
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Te1 Te 0.70188(2) 0.01443(2) 0.54004(2) 0.02517(7) Uani 1 d . .
Te2 Te 0.60567(2) 0.21483(2) 0.64456(2) 0.02448(6) Uani 1 d . .
Te3 Te 0.54738(2) 0.48682(2) 0.25203(2) 0.02806(7) Uani 1 d . .
Te4 Te 0.44533(2) 0.28905(2) 0.35509(2) 0.02832(7) Uani 1 d . .
N1 N 0.8919(3) 0.2454(3) 0.4612(2) 0.0345(7) Uani 1 d . .
H1A H 0.8040(3) 0.2232(3) 0.4383(2) 0.041 Uiso 1 calc R .
H1B H 0.9308(3) 0.3088(3) 0.4324(2) 0.041 Uiso 1 calc R .
N2 N 0.5005(3) 0.0134(3) 0.8088(3) 0.0336(7) Uani 1 d . .
H2A H 0.4528(3) 0.0396(3) 0.7499(3) 0.040 Uiso 1 calc R .
H2B H 0.4629(3) -0.0435(3) 0.8441(3) 0.040 Uiso 1 calc R .
N3 N 0.5865(3) 0.2563(3) 0.0804(3) 0.0359(7) Uani 1 d . .
H3A H 0.6071(3) 0.1914(3) 0.0423(3) 0.043 Uiso 1 calc R .
H3B H 0.6415(3) 0.2784(3) 0.1400(3) 0.043 Uiso 1 calc R .
N4 N 0.2632(3) 0.4907(3) 0.4719(2) 0.0324(7) Uani 1 d . .
H4A H 0.3474(3) 0.4650(3) 0.4957(2) 0.039 Uiso 1 calc R .
H4B H 0.2274(3) 0.5487(3) 0.5074(2) 0.039 Uiso 1 calc R .
C1 C 0.9127(3) 0.0784(3) 0.5914(3) 0.0236(7) Uani 1 d . .
C2 C 0.9702(4) 0.1798(3) 0.5433(3) 0.0260(7) Uani 1 d . .
C3 C 1.1093(4) 0.2188(4) 0.5822(3) 0.0331(8) Uani 1 d . .
H3C H 1.1505(4) 0.2870(4) 0.5505(3) 0.040 Uiso 1 calc R .
C3 C 1.1862(4) 0.1599(4) 0.6650(3) 0.0360(9) Uani 1 d . .
H3D H 1.2795(4) 0.1892(4) 0.6907(3) 0.043 Uiso 1 calc R .
C5 C 1.1306(4) 0.0582(4) 0.7124(3) 0.0353(9) Uani 1 d . .
H5A H 1.1853(4) 0.0169(4) 0.7692(3) 0.042 Uiso 1 calc R .
C6 C 0.9928(4) 0.0181(3) 0.6747(3) 0.0290(8) Uani 1 d . .
H6A H 0.9532(4) -0.0512(3) 0.7063(3) 0.035 Uiso 1 calc R .
C7 C 0.7000(3) 0.1525(3) 0.7931(3) 0.0254(7) Uani 1 d . .
C8 C 0.6346(4) 0.0615(3) 0.8460(3) 0.0270(7) Uani 1 d . .
C9 C 0.7085(4) 0.0222(4) 0.9422(3) 0.0341(8) Uani 1 d . .
H9A H 0.6674(4) -0.0405(4) 0.9790(3) 0.041 Uiso 1 calc R .
C10 C 0.8402(4) 0.0739(4) 0.9836(3) 0.0390(9) Uani 1 d . .
H10A H 0.8876(4) 0.0472(4) 1.0490(3) 0.047 Uiso 1 calc R .
C11 C 0.9037(4) 0.1634(4) 0.9319(3) 0.0369(9) Uani 1 d . .
H11A H 0.9945(4) 0.1977(4) 0.9608(3) 0.044 Uiso 1 calc R .
C12 C 0.8335(4) 0.2023(4) 0.8374(3) 0.0311(8) Uani 1 d . .
H12A H 0.8767(4) 0.2644(4) 0.8016(3) 0.037 Uiso 1 calc R .
C13 C 0.4257(4) 0.4231(3) 0.1069(3) 0.0260(7) Uani 1 d . .
C14 C 0.4670(4) 0.3242(3) 0.0462(3) 0.0301(8) Uani 1 d . .
C15 C 0.3798(4) 0.2883(4) -0.0490(3) 0.0351(9) Uani 1 d . .
H15A H 0.4066(4) 0.2225(4) -0.0916(3) 0.042 Uiso 1 calc R .
C16 C 0.2545(4) 0.3478(4) -0.0821(3) 0.0373(9) Uani 1 d . .
H16A H 0.1968(4) 0.3221(4) -0.1467(3) 0.045 Uiso 1 calc R .
C17 C 0.2135(4) 0.4447(4) -0.0210(3) 0.0374(9) Uani 1 d . .
H17A H 0.1276(4) 0.4847(4) -0.0429(3) 0.045 Uiso 1 calc R .
C18 C 0.3001(4) 0.4818(4) 0.0725(3) 0.0315(8) Uani 1 d . .
H18A H 0.2733(4) 0.5487(4) 0.1141(3) 0.038 Uiso 1 calc R .
C19 C 0.2376(3) 0.3473(3) 0.3178(3) 0.0238(7) Uani 1 d . .
C20 C 0.1869(3) 0.4399(3) 0.3782(3) 0.0241(7) Uani 1 d . .
C21 C 0.0506(4) 0.4780(4) 0.3449(3) 0.0305(8) Uani 1 d . .
H21A H 0.0151(4) 0.5420(4) 0.3840(3) 0.037 Uiso 1 calc R .
C22 C -0.0325(4) 0.4231(4) 0.2556(3) 0.0343(9) Uani 1 d . .
H22A H -0.1248(4) 0.4494(4) 0.2345(3) 0.041 Uiso 1 calc R .
C23 C 0.0168(4) 0.3312(4) 0.1972(3) 0.0358(9) Uani 1 d . .
H23A H -0.0412(4) 0.2939(4) 0.1362(3) 0.043 Uiso 1 calc R .
C24 C 0.1517(4) 0.2931(4) 0.2279(3) 0.0296(8) Uani 1 d . .
H24A H 0.1860(4) 0.2297(4) 0.1874(3) 0.035 Uiso 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'
Te Te -0.5308 1.6751 '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
C1 Te1 Te2 94.08(9) . . ?
C7 Te2 Te1 95.16(9) . . ?
C13 Te3 Te4 93.95(9) . . ?
C19 Te4 Te3 95.35(8) . . ?
C6 C1 C2 120.3(3) . . ?
C6 C1 Te1 118.7(2) . . ?
C2 C1 Te1 121.1(3) . . ?
N1 C2 C1 122.0(3) . . ?
N1 C2 C3 119.9(3) . . ?
C1 C2 C3 118.1(3) . . ?
C3 C3 C2 121.0(3) . . ?
C3 C3 C5 121.3(3) . . ?
C3 C5 C6 118.5(4) . . ?
C1 C6 C5 120.8(3) . . ?
C12 C7 C8 119.6(3) . . ?
C12 C7 Te2 118.0(3) . . ?
C8 C7 Te2 122.4(3) . . ?
N2 C8 C7 122.5(3) . . ?
N2 C8 C9 119.5(3) . . ?
C7 C8 C9 118.0(3) . . ?
C10 C9 C8 120.7(4) . . ?
C11 C10 C9 121.3(4) . . ?
C10 C11 C12 118.9(4) . . ?
C11 C12 C7 121.6(4) . . ?
C18 C13 C14 119.9(3) . . ?
C18 C13 Te3 117.9(3) . . ?
C14 C13 Te3 122.2(3) . . ?
N3 C14 C15 119.7(3) . . ?
N3 C14 C13 122.0(3) . . ?
C15 C14 C13 118.3(4) . . ?
C16 C15 C14 121.1(4) . . ?
C17 C16 C15 120.4(4) . . ?
C18 C17 C16 118.8(4) . . ?
C17 C18 C13 121.6(3) . . ?
C24 C19 C20 119.9(3) . . ?
C24 C19 Te4 117.8(3) . . ?
C20 C19 Te4 122.2(2) . . ?
N4 C20 C19 123.0(3) . . ?
N4 C20 C21 118.5(3) . . ?
C19 C20 C21 118.4(3) . . ?
C22 C21 C20 120.7(3) . . ?
C23 C22 C21 120.8(3) . . ?
C22 C23 C24 119.6(4) . . ?
C23 C24 C19 120.5(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
Te1 C1 2.130(3) . ?
Te1 Te2 2.7561(3) . ?
Te2 C7 2.127(3) . ?
Te3 C13 2.119(4) . ?
Te3 Te4 2.7588(3) . ?
Te4 C19 2.127(3) . ?
N1 C2 1.400(5) . ?
N2 C8 1.384(5) . ?
N3 C14 1.392(5) . ?
N4 C20 1.389(4) . ?
C1 C6 1.393(5) . ?
C1 C2 1.402(5) . ?
C2 C3 1.405(5) . ?
C3 C3 1.367(6) . ?
C3 C5 1.389(6) . ?
C5 C6 1.394(5) . ?
C7 C12 1.400(5) . ?
C7 C8 1.407(5) . ?
C8 C9 1.410(5) . ?
C9 C10 1.384(6) . ?
C10 C11 1.376(6) . ?
C11 C12 1.379(5) . ?
C13 C18 1.395(5) . ?
C13 C14 1.404(5) . ?
C14 C15 1.404(5) . ?
C15 C16 1.394(6) . ?
C16 C17 1.391(6) . ?
C17 C18 1.387(5) . ?
C19 C24 1.398(5) . ?
C19 C20 1.401(5) . ?
C20 C21 1.403(5) . ?
C21 C22 1.383(5) . ?
C22 C23 1.373(6) . ?
C23 C24 1.387(5) . ?
