#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100191.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_8100191
loop_
_publ_author_name
'He, Yuan'
'Li, Da-Cheng'
'Liu, Ying'
'Dou, Jian-Min'
'Wang, Da-Qi'
_publ_section_title
;
Crystal structure of bis(benzo-1,4,7,10,13-pentaoxacyclopentadec-2-
ene)bis(thiocyanato)disodium(I), Na₂(SCN)₂(C₁₄H₂₀O₅)₂, 
a benzo-15-crown-5 complex
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              411
_journal_page_last               412
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         Na2(SCN)2(C14H205)2
_chemical_formula_sum            'C30 H40 N2 Na2 O10 S2'
_chemical_formula_weight         349.37
_chemical_melting_point          372.6(5)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.816(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.708(5)
_cell_length_b                   11.236(3)
_cell_length_c                   17.821(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3393.9(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.368
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '99 - 100 \%C' was changed to
'372.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100191
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.25822(5) -0.08803(7) 0.99121(5) 0.0510(3) Uani 1 8 f d . . .
N1 N 0.18775(12) -0.22760(17) 1.05674(13) 0.0682(6) Uani 1 8 f d . . .
O1 O 0.28939(8) 0.00718(12) 0.87694(8) 0.0466(4) Uani 1 8 f d . . .
O2 O 0.38400(8) 0.03782(12) 1.01638(8) 0.0472(4) Uani 1 8 f d . . .
O3 O 0.29898(9) 0.02153(14) 1.12002(9) 0.0599(4) Uani 1 8 f d . . .
O4 O 0.16449(8) 0.07639(12) 0.99679(9) 0.0564(4) Uani 1 8 f d . . .
O5 O 0.14242(9) -0.07854(13) 0.87396(9) 0.0593(4) Uani 1 8 f d . . .
S1 S 0.10625(4) -0.22470(7) 1.16871(4) 0.0780(3) Uani 1 8 f d . . .
C1 C 0.35510(12) 0.07376(18) 0.88177(13) 0.0402(5) Uani 1 8 f d . . .
C2 C 0.37325(16) 0.1258(2) 0.81878(15) 0.0545(7) Uani 1 8 f d . . .
C3 C 0.44204(17) 0.1900(2) 0.82980(19) 0.0627(8) Uani 1 8 f d . . .
C4 C 0.49253(16) 0.2031(2) 0.90278(19) 0.0591(7) Uani 1 8 f d . . .
C5 C 0.47524(14) 0.1531(2) 0.96653(17) 0.0504(7) Uani 1 8 f d . . .
C6 C 0.40673(12) 0.08890(18) 0.95676(13) 0.0396(5) Uani 1 8 f d . . .
C7 C 0.41912(17) 0.0870(3) 1.09276(15) 0.0640(8) Uani 1 8 f d . . .
C8 C 0.38283(16) 0.0285(3) 1.14810(17) 0.0700(8) Uani 1 8 f d . . .
C9 C 0.25728(18) 0.1300(3) 1.11483(18) 0.0634(8) Uani 1 8 f d . . .
C10 C 0.17274(17) 0.1038(3) 1.07699(17) 0.0610(7) Uani 1 8 f d . . .
C11 C 0.08764(16) 0.0393(3) 0.95328(19) 0.0654(8) Uani 1 8 f d . . .
C12 C 0.08843(17) 0.0167(3) 0.87161(19) 0.0699(8) Uani 1 8 f d . . .
C13 C 0.17003(18) -0.0864(3) 0.80707(18) 0.0697(8) Uani 1 8 f d . . .
C14 C 0.23006(17) 0.0056(3) 0.80340(16) 0.0633(8) Uani 1 8 f d . . .
C15 C 0.15449(13) -0.22642(19) 1.10328(14) 0.0508(6) Uani 1 8 f d . . .
H2A H 0.3386(10) 0.1143(16) 0.7696(11) 0.044(6) Uiso 1 8 f d . . .
H3A H 0.4523(11) 0.2222(17) 0.7850(12) 0.059(7) Uiso 1 8 f d . . .
H4A H 0.5388(12) 0.2510(17) 0.9099(12) 0.063(7) Uiso 1 8 f d . . .
H5A H 0.5085(11) 0.1615(17) 1.0156(12) 0.052(7) Uiso 1 8 f d . . .
H7A H 0.4775(12) 0.0724(18) 1.1094(12) 0.066(7) Uiso 1 8 f d . . .
H8A H 0.4047(13) -0.062(2) 1.1530(13) 0.094(9) Uiso 1 8 f d . . .
H9A H 0.2778(13) 0.188(2) 1.0849(13) 0.080(9) Uiso 1 8 f d . . .
H10A H 0.1387(11) 0.1673(19) 1.0782(12) 0.064(8) Uiso 1 8 f d . . .
H11A H 0.0523(11) 0.0973(17) 0.9562(11) 0.051(7) Uiso 1 8 f d . . .
H12A H 0.0334(12) -0.0112(18) 0.8384(12) 0.073(7) Uiso 1 8 f d . . .
H13A H 0.1265(12) -0.0809(17) 0.7575(12) 0.067(7) Uiso 1 8 f d . . .
H14A H 0.2560(12) -0.0202(19) 0.7635(13) 0.082(9) Uiso 1 8 f d . . .
H7B H 0.3947(13) 0.168(2) 1.0960(13) 0.088(10) Uiso 1 8 f d . . .
H8B H 0.3969(14) 0.077(2) 1.1990(15) 0.107(10) Uiso 1 8 f d . . .
H9B H 0.2668(11) 0.1633(17) 1.1678(12) 0.057(7) Uiso 1 8 f d . . .
H10B H 0.1555(11) 0.0356(17) 1.1038(11) 0.056(7) Uiso 1 8 f d . . .
H11B H 0.0710(12) -0.0340(19) 0.9775(12) 0.067(8) Uiso 1 8 f d . . .
H12B H 0.1085(12) 0.0809(19) 0.8489(13) 0.068(9) Uiso 1 8 f d . . .
H13B H 0.1921(11) -0.1639(18) 0.8088(12) 0.058(8) Uiso 1 8 f d . . .
H14B H 0.2065(12) 0.084(2) 0.7948(12) 0.073(9) Uiso 1 8 f d . . .
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
Na1 O5 2.4704(17) . ?
Na1 N1 2.495(2) . ?
Na1 O1 2.4990(17) . ?
Na1 O4 2.5046(17) . ?
Na1 O3 2.5194(18) . ?
Na1 N1 2.532(2) 7_547 ?
Na1 O2 2.5657(17) . ?
Na1 Na1 3.6720(19) 7_547 ?
N1 C15 1.148(3) . ?
N1 Na1 2.532(2) 7_547 ?
O1 C1 1.365(2) . ?
O1 C14 1.423(3) . ?
O2 C6 1.367(2) . ?
O2 C7 1.433(3) . ?
O3 C9 1.414(3) . ?
O3 C8 1.425(3) . ?
O4 C11 1.420(3) . ?
O4 C10 1.427(3) . ?
O5 C13 1.416(3) . ?
O5 C12 1.428(3) . ?
S1 C15 1.633(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.394(3) . ?
C2 C3 1.380(3) . ?
C2 H2A 0.922(17) . ?
C3 C4 1.356(3) . ?
C3 H3A 0.94(2) . ?
C4 C5 1.379(3) . ?
C4 H4A 0.96(2) . ?
C5 C6 1.379(3) . ?
C5 H5A 0.906(18) . ?
C7 C8 1.478(3) . ?
C7 H7A 1.00(2) . ?
C7 H7B 1.02(2) . ?
C8 H8A 1.09(2) . ?
C8 H8B 1.03(2) . ?
C9 C10 1.483(4) . ?
C9 H9A 0.98(2) . ?
C9 H9B 0.98(2) . ?
C10 H10A 0.94(2) . ?
C10 H10B 0.996(19) . ?
C11 C12 1.481(4) . ?
C11 H11A 0.916(18) . ?
C11 H11B 1.01(2) . ?
C12 H12A 1.03(2) . ?
C12 H12B 0.95(2) . ?
C13 C14 1.498(4) . ?
C13 H13A 0.992(19) . ?
C13 H13B 0.951(19) . ?
C14 H14A 0.99(2) . ?
C14 H14B 0.97(2) . ?
