#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/06/2210692.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2210692
loop_
_publ_author_name
'Anna Kromm'
'William S. Sheldrick'
_publ_section_title
Tetra-μ₂-selenido-diselenidobis[tris(2-aminoethyl)amine]dimanganese(II)ditin(IV)
_journal_coeditor_code           KP2055
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2767
_journal_page_last               m2769
_journal_paper_doi               10.1107/S1600536806039286
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn2 Sn2 Se6 (C6 H18 N4)2]'
_chemical_formula_moiety         'C12 H36 Mn2 N8 Se6 Sn2'
_chemical_formula_sum            'C12 H36 Mn2 N8 Se6 Sn2'
_chemical_formula_weight         1113.51
_chemical_name_systematic
;
Tetra-μ₂-selenido-diselenidobis[tris(2-
aminoethyl)amine]dimanganese(II)ditin(IV)
;
_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           SHELXL97
_cell_angle_alpha                97.36(4)
_cell_angle_beta                 104.432(18)
_cell_angle_gamma                107.26(3)
_cell_formula_units_Z            1
_cell_length_a                   7.772(3)
_cell_length_b                   8.193(3)
_cell_length_c                   12.481(4)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      14.4235
_cell_measurement_theta_min      7.8875
_cell_volume                     717.2(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       ω
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3093
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.212
_exptl_absorpt_correction_T_max  0.363
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0441
_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)+(0.0592P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                1869
_reflns_number_total             2497
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kp2055.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        717.2(4)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2210692
_cod_database_fobs_code          2210692
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Sn Sn1 0.40099(8) 0.29646(8) 0.90326(5) 0.0215(2) Uani d . 1
Se Se2 0.21487(13) 0.02224(12) 0.94619(7) 0.0253(2) Uani d . 1
Se Se3 0.41912(14) 0.25281(13) 0.70930(8) 0.0297(3) Uani d . 1
Se Se1 0.27142(13) 0.54602(12) 0.94813(8) 0.0262(2) Uani d . 1
Mn Mn1 0.2242(2) 0.10283(19) 1.15708(12) 0.0296(4) Uani d . 1
N N4 0.2704(10) 0.1652(10) 1.3542(6) 0.0240(17) Uani d . 1
N N2 0.1554(12) -0.1579(10) 1.2025(7) 0.0327(19) Uani d . 1
H H2A 0.0485 -0.2312 1.1503 0.039 Uiso calc R 1
H H2B 0.2486 -0.2002 1.1986 0.039 Uiso calc R 1
N N1 0.1665(12) 0.3510(10) 1.1879(7) 0.0323(19) Uani d . 1
H H1A 0.2727 0.4428 1.1999 0.039 Uiso calc R 1
H H1B 0.0784 0.3552 1.1269 0.039 Uiso calc R 1
N N3 0.5381(12) 0.1837(12) 1.2329(7) 0.039(2) Uani d . 1
H H3A 0.5724 0.0880 1.2264 0.047 Uiso calc R 1
H H3B 0.5952 0.2555 1.1936 0.047 Uiso calc R 1
C C22 0.1286(15) 0.0134(13) 1.3711(9) 0.034(2) Uani d . 1
H H22A 0.0040 0.0206 1.3412 0.041 Uiso calc R 1
H H22B 0.1523 0.0187 1.4518 0.041 Uiso calc R 1
C C32 0.4666(13) 0.1778(14) 1.4109(8) 0.032(2) Uani d . 1
H H32A 0.4718 0.0610 1.4109 0.039 Uiso calc R 1
H H32B 0.5049 0.2403 1.4891 0.039 Uiso calc R 1
C C31 0.6033(15) 0.2725(13) 1.3518(9) 0.037(2) Uani d . 1
H H31A 0.6088 0.3933 1.3582 0.044 Uiso calc R 1
H H31B 0.7292 0.2719 1.3873 0.044 Uiso calc R 1
C C21 0.1303(14) -0.1595(13) 1.3150(9) 0.033(2) Uani d . 1
H H21A 0.2320 -0.1878 1.3625 0.040 Uiso calc R 1
H H21B 0.0121 -0.2503 1.3077 0.040 Uiso calc R 1
C C12 0.2370(15) 0.3294(13) 1.3846(8) 0.036(2) Uani d . 1
H H12A 0.3558 0.4261 1.4058 0.043 Uiso calc R 1
H H12B 0.1908 0.3269 1.4500 0.043 Uiso calc R 1
C C11 0.0974(14) 0.3603(13) 1.2900(9) 0.034(2) Uani d . 1
H H11A 0.0872 0.4744 1.3110 0.041 Uiso calc R 1
H H11B -0.0263 0.2718 1.2735 0.041 Uiso calc R 1
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Se3 Sn1 Se2 . . 112.41(5)
Se3 Sn1 Se1 . 2_667 112.52(5)
Se2 Sn1 Se1 . 2_667 113.50(5)
Se3 Sn1 Se1 . . 112.13(5)
Se2 Sn1 Se1 . . 110.63(4)
Se1 Sn1 Se1 2_667 . 94.40(5)
Sn1 Se2 Mn1 . . 106.15(6)
Sn1 Se1 Sn1 2_667 . 85.60(5)
N1 Mn1 N2 . . 140.0(3)
N1 Mn1 N3 . . 103.7(3)
N2 Mn1 N3 . . 96.2(3)
N1 Mn1 N4 . . 76.2(3)
N2 Mn1 N4 . . 75.3(3)
N3 Mn1 N4 . . 76.3(3)
N1 Mn1 Se2 . . 109.6(2)
N2 Mn1 Se2 . . 102.0(2)
N3 Mn1 Se2 . . 96.8(2)
N4 Mn1 Se2 . . 172.1(2)
C12 N4 C22 . . 112.3(8)
C12 N4 C32 . . 112.1(8)
C22 N4 C32 . . 112.6(7)
C12 N4 Mn1 . . 108.6(5)
C22 N4 Mn1 . . 103.7(5)
C32 N4 Mn1 . . 107.0(5)
C21 N2 Mn1 . . 115.5(6)
C21 N2 H2A . . 108.4
Mn1 N2 H2A . . 108.4
C21 N2 H2B . . 108.4
Mn1 N2 H2B . . 108.4
H2A N2 H2B . . 107.5
C11 N1 Mn1 . . 108.9(5)
C11 N1 H1A . . 109.9
Mn1 N1 H1A . . 109.9
C11 N1 H1B . . 109.9
Mn1 N1 H1B . . 109.9
H1A N1 H1B . . 108.3
C31 N3 Mn1 . . 112.7(6)
C31 N3 H3A . . 109.0
Mn1 N3 H3A . . 109.0
C31 N3 H3B . . 109.0
Mn1 N3 H3B . . 109.0
H3A N3 H3B . . 107.8
N4 C22 C21 . . 113.3(8)
N4 C22 H22A . . 108.9
C21 C22 H22A . . 108.9
N4 C22 H22B . . 108.9
C21 C22 H22B . . 108.9
H22A C22 H22B . . 107.7
N4 C32 C31 . . 111.5(8)
N4 C32 H32A . . 109.3
C31 C32 H32A . . 109.3
N4 C32 H32B . . 109.3
C31 C32 H32B . . 109.3
H32A C32 H32B . . 108.0
N3 C31 C32 . . 108.8(8)
N3 C31 H31A . . 109.9
C32 C31 H31A . . 109.9
N3 C31 H31B . . 109.9
C32 C31 H31B . . 109.9
H31A C31 H31B . . 108.3
N2 C21 C22 . . 112.2(8)
N2 C21 H21A . . 109.2
C22 C21 H21A . . 109.2
N2 C21 H21B . . 109.2
C22 C21 H21B . . 109.2
H21A C21 H21B . . 107.9
N4 C12 C11 . . 112.6(8)
N4 C12 H12A . . 109.1
C11 C12 H12A . . 109.1
N4 C12 H12B . . 109.1
C11 C12 H12B . . 109.1
H12A C12 H12B . . 107.8
C12 C11 N1 . . 107.6(8)
C12 C11 H11A . . 110.2
N1 C11 H11A . . 110.2
C12 C11 H11B . . 110.2
N1 C11 H11B . . 110.2
H11A C11 H11B . . 108.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sn1 Se3 . 2.4466(13)
Sn1 Se2 . 2.4885(13)
Sn1 Se1 2_667 2.5827(16)
Sn1 Se1 . 2.5919(14)
Se2 Mn1 . 2.6078(19)
Se1 Sn1 2_667 2.5827(16)
Mn1 N1 . 2.216(8)
Mn1 N2 . 2.225(8)
Mn1 N3 . 2.240(9)
Mn1 N4 . 2.360(7)
N4 C12 . 1.466(12)
N4 C22 . 1.475(12)
N4 C32 . 1.479(12)
N2 C21 . 1.466(12)
N2 H2A . 0.9000
N2 H2B . 0.9000
N1 C11 . 1.503(12)
N1 H1A . 0.9000
N1 H1B . 0.9000
N3 C31 . 1.455(13)
N3 H3A . 0.9000
N3 H3B . 0.9000
C22 C21 . 1.503(14)
C22 H22A . 0.9700
C22 H22B . 0.9700
C32 C31 . 1.524(14)
C32 H32A . 0.9700
C32 H32B . 0.9700
C31 H31A . 0.9700
C31 H31B . 0.9700
C21 H21A . 0.9700
C21 H21B . 0.9700
C12 C11 . 1.495(14)
C12 H12A . 0.9700
C12 H12B . 0.9700
C11 H11A . 0.9700
C11 H11B . 0.9700
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A Se3 2_667 0.90 2.76 3.636(8) 164.7 y
N3 H3B Se1 2_667 0.90 2.74 3.634(8) 172.9 y
N1 H1B Se1 2_567 0.90 3.03 3.790(8) 144.0 y
N2 H2A Se1 2_557 0.90 2.86 3.708(8) 156.8 y
N2 H2B Se3 2_657 0.90 2.74 3.561(8) 153.0 y
N3 H3A Se3 2_657 0.90 3.02 3.829(9) 151.0 y
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
Se3 Sn1 Se2 Mn1 . . 178.76(5)
Se1 Sn1 Se2 Mn1 2_667 . 49.63(6)
Se1 Sn1 Se2 Mn1 . . -55.04(6)
Se3 Sn1 Se1 Sn1 . 2_667 -116.49(5)
Se2 Sn1 Se1 Sn1 . 2_667 117.16(5)
Se1 Sn1 Se1 Sn1 2_667 2_667 0.0
Sn1 Se2 Mn1 N1 . . 45.7(2)
Sn1 Se2 Mn1 N2 . . -159.3(2)
Sn1 Se2 Mn1 N3 . . -61.5(2)
N1 Mn1 N4 C12 . . -0.4(6)
N2 Mn1 N4 C12 . . -152.0(7)
N3 Mn1 N4 C12 . . 107.7(6)
N1 Mn1 N4 C22 . . 119.2(6)
N2 Mn1 N4 C22 . . -32.4(6)
N3 Mn1 N4 C22 . . -132.7(6)
N1 Mn1 N4 C32 . . -121.6(6)
N2 Mn1 N4 C32 . . 86.8(6)
N3 Mn1 N4 C32 . . -13.5(6)
N1 Mn1 N2 C21 . . -32.2(9)
N3 Mn1 N2 C21 . . 87.7(7)
N4 Mn1 N2 C21 . . 13.6(6)
Se2 Mn1 N2 C21 . . -174.0(6)
N2 Mn1 N1 C11 . . 18.0(9)
N3 Mn1 N1 C11 . . -99.5(6)
N4 Mn1 N1 C11 . . -27.6(6)
Se2 Mn1 N1 C11 . . 158.0(5)
N1 Mn1 N3 C31 . . 56.3(7)
N2 Mn1 N3 C31 . . -88.7(7)
N4 Mn1 N3 C31 . . -15.5(7)
Se2 Mn1 N3 C31 . . 168.4(7)
C12 N4 C22 C21 . . 166.0(8)
C32 N4 C22 C21 . . -66.3(11)
Mn1 N4 C22 C21 . . 49.0(9)
C12 N4 C32 C31 . . -78.9(10)
C22 N4 C32 C31 . . 153.3(8)
Mn1 N4 C32 C31 . . 40.0(9)
Mn1 N3 C31 C32 . . 41.5(10)
N4 C32 C31 N3 . . -55.6(11)
Mn1 N2 C21 C22 . . 8.3(10)
N4 C22 C21 N2 . . -40.6(12)
C22 N4 C12 C11 . . -84.7(10)
C32 N4 C12 C11 . . 147.4(8)
Mn1 N4 C12 C11 . . 29.4(10)
N4 C12 C11 N1 . . -54.9(11)
Mn1 N1 C11 C12 . . 52.3(8)
