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#$Date: 2017-07-10 01:40:50 +0300 (Mon, 10 Jul 2017) $
#$Revision: 198589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051432.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_7051432
loop_
_publ_author_name
'Chen, Bang-Lin'
'Mok, Kum-Fun'
'Ng, Siu-Choon'
'Drew, Michael G. B.'
_publ_section_title
;
 Thiophene-2,5-dicarboxylic acid incorporated self-assembly of one-, two-
 and three-dimensional coordination polymers
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              877
_journal_page_last               883
_journal_paper_doi               10.1039/a901688k
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C18 H12 Co N2 O5 S'
_chemical_formula_weight         427.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.917(2)
_cell_length_b                   15.711(2)
_cell_length_c                   11.330(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1746.5(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.625
_refine_ls_R_factor_obs          0.0419
_refine_ls_wR_factor_obs         0.0865
_cod_depositor_comments
;
 Updating the space group information after consulting the original publication.

 Antanas Vaitkus,
 2017-07-10

 Updating bibliography.

 Antanas Vaitkus,
 2017-07-10
;
_cod_original_sg_symbol_H-M      Monoclinic
_cod_database_code               7051432
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.09432(6) 0.98529(4) 0.30252(6) 0.0337(2) Uani 1 d . .
N1 N 0.2434(4) 1.0078(2) 0.4925(4) 0.0343(10) Uani 1 d . .
C2 C 0.2411(5) 0.9830(3) 0.6036(5) 0.0433(13) Uani 1 d . .
H2A H 0.1669(5) 0.9476(3) 0.5978(5) 0.080 Uiso 1 d R .
C3 C 0.3415(6) 1.0064(3) 0.7265(5) 0.0528(15) Uani 1 d . .
H3A H 0.3363(6) 0.9869(3) 0.8045(5) 0.080 Uiso 1 d R .
C4 C 0.4466(5) 1.0566(4) 0.7356(5) 0.0527(15) Uani 1 d . .
H4A H 0.5166(5) 1.0723(4) 0.8202(5) 0.080 Uiso 1 d R .
C5 C 0.4531(5) 1.0857(3) 0.6203(5) 0.0406(13) Uani 1 d . .
C6 C 0.3468(4) 1.0595(3) 0.5005(4) 0.0308(11) Uani 1 d . .
C7 C 0.3445(5) 1.0874(3) 0.3781(5) 0.0358(12) Uani 1 d . .
N8 N 0.2394(4) 1.0604(2) 0.2665(4) 0.0351(10) Uani 1 d . .
C9 C 0.2364(5) 1.0855(3) 0.1536(5) 0.0427(13) Uani 1 d . .
H9A H 0.1625(5) 1.0665(3) 0.0735(5) 0.080 Uiso 1 d R .
C10 C 0.3362(5) 1.1380(3) 0.1471(5) 0.0515(14) Uani 1 d . .
H10A H 0.3308(5) 1.1541(3) 0.0632(5) 0.080 Uiso 1 d R .
C11 C 0.4409(6) 1.1669(3) 0.2584(5) 0.0529(15) Uani 1 d . .
H11A H 0.5093(6) 1.2037(3) 0.2546(5) 0.080 Uiso 1 d R .
C12 C 0.4476(5) 1.1415(3) 0.3811(5) 0.0405(13) Uani 1 d . .
C13 C 0.5540(5) 1.1669(4) 0.5040(6) 0.055(2) Uani 1 d . .
H13A H 0.6251(5) 1.2033(4) 0.5052(6) 0.080 Uiso 1 d R .
C14 C 0.5557(5) 1.1402(3) 0.6180(6) 0.054(2) Uani 1 d . .
H14A H 0.6276(5) 1.1588(3) 0.6998(6) 0.080 Uiso 1 d R .
S1 S -0.20975(12) 1.22566(8) 0.25831(11) 0.0361(3) Uani 1 d . .
C15 C -0.0987(5) 1.1082(3) 0.1507(5) 0.0340(12) Uani 1 d . .
C16 C -0.1899(4) 1.1822(3) 0.1293(4) 0.0287(11) Uani 1 d . .
C17 C -0.2721(5) 1.2223(3) 0.0143(4) 0.0376(12) Uani 1 d . .
H17A H -0.2744(5) 1.2073(3) -0.0688(4) 0.080 Uiso 1 d R .
C18 C -0.3522(5) 1.2872(3) 0.0291(4) 0.0369(12) Uani 1 d . .
H18A H -0.4159(5) 1.3211(3) -0.0417(4) 0.080 Uiso 1 d R .
C19 C -0.3289(4) 1.2969(3) 0.1578(4) 0.0306(11) Uani 1 d . .
C20 C -0.3976(5) 1.3536(3) 0.2154(5) 0.0346(11) Uani 1 d . .
O1 O -0.0294(3) 1.0855(2) 0.2690(3) 0.0399(8) Uani 1 d . .
O2 O -0.0940(3) 1.0711(2) 0.0561(3) 0.0504(10) Uani 1 d . .
O3 O -0.4864(3) 1.4043(2) 0.1377(3) 0.0423(9) Uani 1 d . .
O4 O -0.3659(3) 1.3456(2) 0.3334(3) 0.0480(9) Uani 1 d . .
O5 O 0.1015(4) 0.8942(3) 0.1777(4) 0.0445(11) Uani 1 d . .
H5A H -0.0039(84) 0.8601(49) 0.1515(69) 0.161(32) Uiso 1 d . .
H5B H 0.0959(63) 0.9060(40) 0.1202(52) 0.060(26) Uiso 1 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
Co1 O1 2.000(3) . ?
Co1 O5 2.038(4) . ?
Co1 O3 2.042(3) 2_445 ?
Co1 N1 2.082(4) . ?
Co1 N8 2.152(4) . ?
N1 C2 1.328(5) . ?
N1 C6 1.361(5) . ?
C2 C3 1.393(7) . ?
C3 C4 1.359(7) . ?
C4 C5 1.414(7) . ?
C5 C6 1.407(6) . ?
C5 C14 1.420(7) . ?
C6 C7 1.443(6) . ?
C7 N8 1.351(6) . ?
C7 C12 1.399(6) . ?
N8 C9 1.325(5) . ?
C9 C10 1.394(6) . ?
C10 C11 1.357(7) . ?
C11 C12 1.418(6) . ?
C12 C13 1.425(7) . ?
C13 C14 1.349(7) . ?
S1 C16 1.711(4) . ?
S1 C19 1.715(4) . ?
C15 O2 1.241(5) . ?
C15 O1 1.267(5) . ?
C15 C16 1.479(6) . ?
C16 C17 1.370(6) . ?
C17 C18 1.400(6) . ?
C18 C19 1.374(6) . ?
C19 C20 1.488(6) . ?
C20 O4 1.232(5) . ?
C20 O3 1.264(5) . ?
O3 Co1 2.042(3) 2_455 ?
