#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:36:29 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179588 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/53/4505339.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_4505339
loop_
_publ_author_name
'Ghosh, A. K.'
'Ghoshal, D.'
'Lu, T.-H.'
'Mostafa, G.'
'Chaudhuri, N. Ray'
_publ_section_title
;
 Novel Solid-State Molecular Self-Assemblies of Manganese (II) Constructed
 with Flexible Ligands:  Influences of π−π and
 C−H···π Interactions on Their Crystal
 Packing
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              851
_journal_paper_doi               10.1021/cg034238l
_journal_volume                  4
_journal_year                    2004
_chemical_formula_moiety         'C24 H20 Mn N10 O2 S4, C10 H8 N2 S2, 4(H2 O)'
_chemical_formula_sum            'C34 H36 Mn N12 O6 S6'
_chemical_formula_weight         956.05
_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                100.199(2)
_cell_angle_beta                 96.287(2)
_cell_angle_gamma                93.394(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0367(9)
_cell_length_b                   11.7471(10)
_cell_length_c                   19.6587(17)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     2260.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia,1997)'
_computing_publication_material  'Platon99 (Spek,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23649
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         10666
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0481P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                6162
_reflns_number_total             10666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034238lsi20031201_031219.cif
_cod_data_source_block           Complex_3
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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_sg_symbol_H-M      P-1
_cod_database_code               4505339
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
Mn1 Mn 0.0000 0.0000 0.0000 0.02733(13) Uani 1 2 d S
S1 S 0.32655(8) 0.44960(6) 0.24077(4) 0.0584(2) Uani 1 1 d .
S2 S 0.18606(9) 0.53103(6) 0.29277(4) 0.0597(2) Uani 1 1 d .
O1W O -0.09993(17) -0.07056(16) 0.07877(8) 0.0465(5) Uani 1 1 d .
N1 N 0.11364(19) 0.14353(18) 0.08481(10) 0.0366(5) Uani 1 1 d .
N2 N 0.0052(3) 0.7786(2) 0.16171(15) 0.0628(7) Uani 1 1 d .
N3 N 0.1748(2) -0.10471(19) 0.00912(12) 0.0461(6) Uani 1 1 d .
N4 N 0.3967(3) -0.1792(3) 0.00728(18) 0.0911(11) Uani 1 1 d .
N5 N 0.6108(3) -0.0899(3) 0.06870(15) 0.0946(11) Uani 1 1 d .
C1 C 0.0451(3) 0.2070(2) 0.13108(13) 0.0455(7) Uani 1 1 d .
H1 H -0.0460 0.1861 0.1302 0.055 Uiso 1 1 calc R
C2 C 0.1019(2) 0.3000(2) 0.17892(13) 0.0436(7) Uani 1 1 d .
H2 H 0.0501 0.3417 0.2095 0.052 Uiso 1 1 calc R
C3 C 0.2370(3) 0.3318(2) 0.18164(12) 0.0372(6) Uani 1 1 d .
C4 C 0.3083(3) 0.2665(3) 0.13520(14) 0.0506(8) Uani 1 1 d .
H4 H 0.3997 0.2849 0.1353 0.061 Uiso 1 1 calc R
C5 C 0.2431(3) 0.1742(2) 0.08902(13) 0.0466(7) Uani 1 1 d .
H5 H 0.2932 0.1302 0.0586 0.056 Uiso 1 1 calc R
C6 C 0.1190(3) 0.6246(2) 0.23798(14) 0.0494(8) Uani 1 1 d .
C7 C 0.1814(3) 0.6568(3) 0.18514(16) 0.0586(8) Uani 1 1 d .
H7 H 0.2617 0.6276 0.1735 0.070 Uiso 1 1 calc R
C8 C 0.1187(4) 0.7358(3) 0.14959(16) 0.0657(9) Uani 1 1 d .
H8 H 0.1615 0.7598 0.1143 0.079 Uiso 1 1 calc R
C9 C -0.0531(4) 0.7425(3) 0.2114(2) 0.0801(11) Uani 1 1 d .
H9 H -0.1355 0.7705 0.2202 0.096 Uiso 1 1 calc R
C10 C -0.0035(5) 0.6677(3) 0.25119(18) 0.0848(12) Uani 1 1 d .
H10 H -0.0497 0.6460 0.2860 0.102 Uiso 1 1 calc R
C11 C 0.2810(3) -0.1335(2) 0.00978(14) 0.0425(7) Uani 1 1 d .
C12 C 0.5088(3) -0.1268(3) 0.04190(16) 0.0570(8) Uani 1 1 d .
Mn2 Mn 0.5000 0.5000 0.5000 0.02855(13) Uani 1 2 d S
S3 S 0.38863(8) -0.03108(6) 0.20347(3) 0.0492(2) Uani 1 1 d .
S4 S 0.23233(7) 0.04330(6) 0.24631(4) 0.04654(19) Uani 1 1 d .
O2W O 0.61800(17) 0.56766(16) 0.42708(9) 0.0490(5) Uani 1 1 d .
N6 N 0.40790(19) 0.35534(18) 0.40984(10) 0.0368(5) Uani 1 1 d .
N7 N 0.5364(3) -0.2913(2) 0.33638(14) 0.0604(7) Uani 1 1 d .
N8 N 0.3337(2) 0.60653(19) 0.47916(11) 0.0445(6) Uani 1 1 d .
N9 N 0.1225(3) 0.6955(3) 0.4723(3) 0.1425(19) Uani 1 1 d .
N10 N -0.1012(3) 0.6127(3) 0.4559(2) 0.1142(14) Uani 1 1 d .
C13 C 0.4879(2) 0.2946(2) 0.37088(13) 0.0422(7) Uani 1 1 d .
H13 H 0.5794 0.3176 0.3782 0.051 Uiso 1 1 calc R
C14 C 0.4434(2) 0.1992(2) 0.31996(13) 0.0402(6) Uani 1 1 d .
H14 H 0.5039 0.1593 0.2941 0.048 Uiso 1 1 calc R
C15 C 0.3091(2) 0.1640(2) 0.30796(12) 0.0341(6) Uani 1 1 d .
C16 C 0.2229(2) 0.2296(2) 0.34657(13) 0.0407(6) Uani 1 1 d .
H16 H 0.1305 0.2108 0.3390 0.049 Uiso 1 1 calc R
C17 C 0.2772(3) 0.3227(2) 0.39603(13) 0.0411(7) Uani 1 1 d .
H17 H 0.2188 0.3660 0.4217 0.049 Uiso 1 1 calc R
C18 C 0.4445(3) -0.1290(2) 0.25873(13) 0.0411(6) Uani 1 1 d .
C19 C 0.3984(3) -0.1317(2) 0.32202(14) 0.0537(8) Uani 1 1 d .
H19 H 0.3368 -0.0817 0.3395 0.064 Uiso 1 1 calc R
C20 C 0.4511(4) -0.2156(3) 0.35843(15) 0.0618(9) Uani 1 1 d .
H20 H 0.4234 -0.2178 0.4018 0.074 Uiso 1 1 calc R
C21 C 0.5745(3) -0.2856(3) 0.27473(19) 0.0687(9) Uani 1 1 d .
H21 H 0.6332 -0.3385 0.2571 0.082 Uiso 1 1 calc R
C22 C 0.5326(3) -0.2061(3) 0.23520(16) 0.0559(8) Uani 1 1 d .
H22 H 0.5641 -0.2051 0.1926 0.067 Uiso 1 1 calc R
C23 C 0.2318(3) 0.6422(2) 0.47534(15) 0.0462(7) Uani 1 1 d .
C24 C 0.0063(3) 0.6470(3) 0.46411(18) 0.0619(9) Uani 1 1 d .
S5 S 0.78885(11) 0.03333(9) 0.25063(5) 0.0826(3) Uani 1 1 d .
S6 S 0.92170(9) 0.00915(8) 0.33034(5) 0.0761(3) Uani 1 1 d .
C25 C 0.7104(5) 0.3238(7) 0.1971(3) 0.134(2) Uani 1 1 d .
H25 H 0.6692 0.3450 0.1570 0.161 Uiso 1 1 calc R
C26 C 0.7193(4) 0.2124(4) 0.1963(2) 0.0916(13) Uani 1 1 d .
H26 H 0.6837 0.1568 0.1578 0.110 Uiso 1 1 calc R
C27 C 0.7833(3) 0.1822(3) 0.25476(18) 0.0657(9) Uani 1 1 d .
C28 C 0.8321(3) 0.2644(3) 0.3125(2) 0.0678(10) Uani 1 1 d .
H28 H 0.8745 0.2436 0.3524 0.081 Uiso 1 1 calc R
C29 C 0.8157(4) 0.3777(5) 0.3088(3) 0.1076(15) Uani 1 1 d .
H29 H 0.8472 0.4338 0.3478 0.129 Uiso 1 1 calc R
C30 C 0.6529(4) 0.0391(3) 0.4687(2) 0.0844(12) Uani 1 1 d .
H30 H 0.5814 0.0839 0.4780 0.101 Uiso 1 1 calc R
C31 C 0.7143(3) 0.0524(3) 0.41176(17) 0.0634(9) Uani 1 1 d .
H31 H 0.6811 0.1014 0.3827 0.076 Uiso 1 1 calc R
C32 C 0.8215(3) -0.0047(3) 0.39778(16) 0.0574(8) Uani 1 1 d .
C33 C 0.8631(4) -0.0821(4) 0.4429(2) 0.1043(14) Uani 1 1 d .
H33 H 0.9381 -0.1239 0.4366 0.125 Uiso 1 1 calc R
C34 C 0.7890(6) -0.0917(5) 0.4948(3) 0.136(2) Uani 1 1 d .
H34 H 0.8119 -0.1464 0.5220 0.163 Uiso 1 1 calc R
N11 N 0.7575(5) 0.4129(4) 0.2528(3) 0.126(2) Uani 1 1 d .
N12 N 0.6857(5) -0.0303(4) 0.51085(19) 0.1095(13) Uani 1 1 d .
O3W O 0.5420(7) 0.5301(4) 0.0727(3) 0.327(4) Uani 1 1 d .
O4W O 0.7178(4) 0.6277(4) 0.0610(2) 0.1855(18) Uani 1 1 d .
O5W O 1.0230(9) 0.4203(5) 0.0043(3) 0.282(3) Uani 1 1 d U
O6W O 0.8456(10) 0.4606(8) 0.0541(4) 0.387(5) Uani 1 1 d U
H1W1 H -0.0665 -0.0990 0.1134 0.465 Uiso 1 1 d .
H2W1 H -0.1775 -0.0508 0.0869 0.465 Uiso 1 1 d .
H1W2 H 0.5953 0.6078 0.3964 0.465 Uiso 1 1 d .
H2W2 H 0.7034 0.5676 0.4313 0.465 Uiso 1 1 d .
H1W3 H 0.4965 0.5196 0.1069 0.465 Uiso 1 1 d .
H2W3 H 0.5856 0.4708 0.0643 0.465 Uiso 1 1 d .
H1W4 H 0.7289 0.6991 0.0914 0.465 Uiso 1 1 d .
H2W4 H 0.7092 0.6477 0.0224 0.465 Uiso 1 1 d .
H1W5 H 0.9897 0.3486 -0.0010 0.465 Uiso 1 1 d .
H2W5 H 1.0423 0.4397 0.0506 0.465 Uiso 1 1 d .
H1W6 H 0.8857 0.5288 0.0698 0.465 Uiso 1 1 d .
H2W6 H 0.8291 0.4599 0.0084 0.465 Uiso 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'
Mn Mn 0.3368 0.7283 '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'
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
O1W Mn1 O1W 180.00(12) . 2
O1W Mn1 N3 85.69(7) . 2
O1W Mn1 N3 94.31(7) 2 2
O1W Mn1 N3 94.31(7) . .
O1W Mn1 N3 85.69(7) 2 .
N3 Mn1 N3 180.00(15) 2 .
O1W Mn1 N1 90.36(7) . .
O1W Mn1 N1 89.64(7) 2 .
N3 Mn1 N1 91.14(8) 2 .
N3 Mn1 N1 88.86(8) . .
O1W Mn1 N1 89.64(7) . 2
O1W Mn1 N1 90.36(7) 2 2
N3 Mn1 N1 88.86(8) 2 2
N3 Mn1 N1 91.14(8) . 2
N1 Mn1 N1 180.00(12) . 2
C3 S1 S2 105.27(10) . .
C6 S2 S1 104.86(12) . .
C5 N1 C1 116.3(2) . .
C5 N1 Mn1 124.04(17) . .
C1 N1 Mn1 119.56(15) . .
C8 N2 C9 115.8(3) . .
C11 N3 Mn1 162.1(2) . .
C12 N4 C11 122.7(3) . .
N1 C1 C2 123.5(2) . .
C1 C2 C3 119.2(2) . .
C4 C3 C2 117.6(2) . .
C4 C3 S1 117.3(2) . .
C2 C3 S1 125.0(2) . .
C5 C4 C3 119.1(2) . .
N1 C5 C4 124.2(2) . .
C7 C6 C10 119.0(3) . .
C7 C6 S2 124.0(3) . .
C10 C6 S2 117.0(2) . .
C6 C7 C8 116.7(3) . .
N2 C8 C7 125.4(3) . .
N2 C9 C10 125.5(4) . .
C9 C10 C6 117.5(3) . .
N3 C11 N4 173.2(3) . .
N5 C12 N4 173.7(4) . .
O2W Mn2 O2W 180.000(1) 2_666 .
O2W Mn2 N8 87.14(7) 2_666 .
O2W Mn2 N8 92.86(7) . .
O2W Mn2 N8 92.86(7) 2_666 2_666
O2W Mn2 N8 87.14(7) . 2_666
N8 Mn2 N8 180.00(11) . 2_666
O2W Mn2 N6 91.84(7) 2_666 .
O2W Mn2 N6 88.16(7) . .
N8 Mn2 N6 90.60(8) . .
N8 Mn2 N6 89.40(8) 2_666 .
O2W Mn2 N6 88.16(7) 2_666 2_666
O2W Mn2 N6 91.84(7) . 2_666
N8 Mn2 N6 89.40(8) . 2_666
N8 Mn2 N6 90.60(8) 2_666 2_666
N6 Mn2 N6 180.0 . 2_666
C18 S3 S4 105.44(9) . .
C15 S4 S3 104.18(9) . .
C13 N6 C17 116.4(2) . .
C13 N6 Mn2 119.45(15) . .
C17 N6 Mn2 124.02(16) . .
C20 N7 C21 115.6(3) . .
C23 N8 Mn2 163.3(2) . .
C24 N9 C23 124.8(3) . .
N6 C13 C14 123.8(2) . .
C15 C14 C13 119.3(2) . .
C14 C15 C16 117.7(2) . .
C14 C15 S4 126.29(19) . .
C16 C15 S4 116.00(18) . .
C17 C16 C15 118.5(2) . .
N6 C17 C16 124.3(2) . .
C22 C18 C19 119.5(3) . .
C22 C18 S3 117.6(2) . .
C19 C18 S3 122.8(2) . .
C18 C19 C20 115.5(3) . .
N7 C20 C19 125.8(3) . .
N7 C21 C22 123.9(3) . .
C18 C22 C21 119.6(3) . .
N8 C23 N9 173.1(3) . .
N10 C24 N9 174.0(4) . .
C27 S5 S6 107.70(14) . .
C32 S6 S5 104.10(11) . .
C26 C25 N11 125.6(6) . .
C25 C26 C27 116.8(5) . .
C26 C27 C28 121.5(4) . .
C26 C27 S5 114.3(3) . .
C28 C27 S5 124.1(3) . .
C29 C28 C27 117.4(4) . .
N11 C29 C28 124.0(5) . .
N12 C30 C31 125.6(4) . .
C32 C31 C30 120.0(3) . .
C31 C32 C33 116.9(3) . .
C31 C32 S6 126.5(3) . .
C33 C32 S6 116.5(3) . .
C34 C33 C32 116.9(4) . .
N12 C34 C33 126.1(5) . .
C29 N11 C25 114.7(5) . .
C30 N12 C34 114.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1W 2.1879(16) .
Mn1 O1W 2.1880(16) 2
Mn1 N3 2.211(2) 2
Mn1 N3 2.211(2) .
Mn1 N1 2.2987(18) .
Mn1 N1 2.2987(18) 2
S1 C3 1.769(2) .
S1 S2 2.0192(12) .
S2 C6 1.781(3) .
N1 C5 1.317(3) .
N1 C1 1.347(3) .
N2 C8 1.300(4) .
N2 C9 1.313(4) .
N3 C11 1.137(3) .
N4 C12 1.307(4) .
N4 C11 1.310(4) .
N5 C12 1.123(4) .
C1 C2 1.360(3) .
C2 C3 1.378(3) .
C3 C4 1.377(3) .
C4 C5 1.366(4) .
C6 C7 1.367(4) .
C6 C10 1.390(5) .
C7 C8 1.396(4) .
C9 C10 1.357(5) .
Mn2 O2W 2.1802(16) 2_666
Mn2 O2W 2.1802(16) .
Mn2 N8 2.191(2) .
Mn2 N8 2.191(2) 2_666
Mn2 N6 2.2962(19) .
Mn2 N6 2.2962(19) 2_666
S3 C18 1.790(3) .
S3 S4 2.0310(10) .
S4 C15 1.769(2) .
N6 C13 1.322(3) .
N6 C17 1.329(3) .
N7 C20 1.322(4) .
N7 C21 1.322(4) .
N8 C23 1.128(3) .
N9 C24 1.248(4) .
N9 C23 1.296(4) .
N10 C24 1.114(4) .
C13 C14 1.380(3) .
C14 C15 1.369(3) .
C15 C16 1.391(3) .
C16 C17 1.369(3) .
C18 C22 1.361(4) .
C18 C19 1.379(4) .
C19 C20 1.411(4) .
C21 C22 1.372(4) .
S5 C27 1.741(4) .
S5 S6 2.0147(15) .
S6 C32 1.773(3) .
C25 C26 1.314(7) .
C25 N11 1.392(7) .
C26 C27 1.367(5) .
C27 C28 1.376(5) .
C28 C29 1.364(6) .
C29 N11 1.332(6) .
C30 N12 1.294(5) .
C30 C31 1.362(5) .
C31 C32 1.330(4) .
C32 C33 1.427(5) .
C33 C34 1.344(6) .
C34 N12 1.332(6) .
