#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/93/2209304.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_2209304
loop_
_publ_author_name
'Bing-Xin Liu'
'Hang-Qun Ge'
'Duan-Jun Xu'
_publ_section_title
;catena-Poly[[[diaqua(2,2'-diamino-4,4'-bithiazole-κ²N,N')manganese(II)]-μ-terephthalato-κ²O:O']
 dihydrate]
;
_journal_coeditor_code           SG2028
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1439
_journal_page_last               m1441
_journal_paper_doi               10.1107/S160053680601899X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Mn (C8 H4 O4) (C6 H6 N4 S2) (H2 O1)2], 2H2 O'
_chemical_formula_moiety         'C14 H14 Mn N4 O6 S2, 2H2 O'
_chemical_formula_sum            'C14 H18 Mn N4 O8 S2'
_chemical_formula_weight         489.38
_chemical_name_systematic
;catena-Poly[[[(2,2'-diamino-4,4'-bithiazole-κ²N,N')diaquamanganese(II)]-μ-
terephthalato-κ²O:O']
 dihydrate]
;
_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                111.146(13)
_cell_angle_beta                 96.060(11)
_cell_angle_gamma                111.332(14)
_cell_formula_units_Z            2
_cell_length_a                   10.0666(12)
_cell_length_b                   10.2989(14)
_cell_length_c                   11.5496(15)
_cell_measurement_reflns_used    3480
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.5
_cell_volume                     1000.9(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.015
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5305
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         2.5
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.034
_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)+(0.0346P)²+0.6656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.078
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                3085
_reflns_number_total             3550
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sg2028.cif
_cod_data_source_block           I
_cod_database_code               2209304
_cod_database_fobs_code          2209304
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
Mn Mn 0.80951(4) 0.83050(4) 0.29096(3) 0.02566(12) Uani d . 1
S S1 0.62415(8) 0.28207(7) 0.06335(8) 0.0448(2) Uani d . 1
S S2 0.29492(8) 0.71731(9) 0.24255(8) 0.0483(2) Uani d . 1
O O1 1.03142(17) 0.84315(18) 0.35006(16) 0.0306(4) Uani d . 1
H H1A 1.0424 0.8455 0.4242 0.037 Uiso d R 1
H H1B 1.1047 0.9135 0.3509 0.037 Uiso d R 1
O O2 0.8613(2) 0.8542(2) 0.11711(17) 0.0409(5) Uani d . 1
H H2A 0.9145 0.9585 0.1502 0.049 Uiso d R 1
H H2B 0.9091 0.8150 0.0730 0.049 Uiso d R 1
O O11 0.79805(18) 0.80890(19) 0.46814(16) 0.0326(4) Uani d . 1
O O12 0.7074(2) 0.92116(19) 0.62065(19) 0.0411(5) Uani d . 1
O O21 0.86469(18) 1.07902(18) 0.37370(16) 0.0318(4) Uani d . 1
O O22 0.9967(2) 1.1578(2) 0.24850(18) 0.0454(5) Uani d . 1
O O1W 0.9713(2) 1.2431(2) 0.0493(2) 0.0490(5) Uani d . 1
H H1C 0.9859 1.2272 0.1182 0.059 Uiso d R 1
H H1D 0.8938 1.1601 -0.0127 0.059 Uiso d R 1
O O2W 0.7445(4) 0.9719(4) 0.8763(3) 0.1435(17) Uani d . 1
H H2C 0.7537 0.9480 0.7921 0.172 Uiso d R 1
H H2D 0.6522 0.9651 0.8729 0.172 Uiso d R 1
N N1 0.7034(2) 0.5741(2) 0.17317(19) 0.0286(5) Uani d . 1
N N2 0.5635(2) 0.7590(2) 0.2488(2) 0.0296(5) Uani d . 1
N N3 0.9013(3) 0.5102(3) 0.1421(3) 0.0505(7) Uani d . 1
H H3A 0.9692 0.5968 0.1842 0.061 Uiso d R 1
H H3B 0.9316 0.4440 0.1206 0.061 Uiso d R 1
N N4 0.5381(3) 0.9883(3) 0.3442(3) 0.0522(7) Uani d . 1
H H4A 0.6275 1.0678 0.3662 0.063 Uiso d R 1
H H4B 0.4786 1.0250 0.3677 0.063 Uiso d R 1
C C1 0.5503(3) 0.5013(3) 0.1465(2) 0.0286(5) Uani d . 1
C C2 0.4893(3) 0.3459(3) 0.0870(3) 0.0399(6) Uani d . 1
H H2 0.3883 0.2821 0.0621 0.048 Uiso calc R 1
C C3 0.7579(3) 0.4726(3) 0.1329(2) 0.0323(6) Uani d . 1
C C4 0.4752(3) 0.6010(3) 0.1877(2) 0.0300(5) Uani d . 1
C C5 0.3288(3) 0.5577(3) 0.1753(3) 0.0436(7) Uani d . 1
H H5 0.2564 0.4561 0.1361 0.052 Uiso calc R 1
C C6 0.4835(3) 0.8352(3) 0.2840(3) 0.0342(6) Uani d . 1
C C11 0.7097(3) 0.8034(3) 0.5370(2) 0.0276(5) Uani d . 1
C C12 0.6009(3) 0.6463(3) 0.5186(2) 0.0273(5) Uani d . 1
C C13 0.6110(3) 0.5141(3) 0.4380(2) 0.0306(5) Uani d . 1
H H13 0.6857 0.5231 0.3962 0.037 Uiso calc R 1
C C14 0.4888(3) 0.6297(3) 0.5805(2) 0.0321(6) Uani d . 1
H H14 0.4811 0.7171 0.6351 0.039 Uiso calc R 1
C C21 0.9427(3) 1.1833(3) 0.3425(2) 0.0297(5) Uani d . 1
C C22 0.9722(3) 1.3473(3) 0.4248(2) 0.0283(5) Uani d . 1
C C23 1.0768(3) 1.4680(3) 0.4095(2) 0.0328(6) Uani d . 1
H H23 1.1288 1.4469 0.3486 0.039 Uiso calc R 1
C C24 0.8958(3) 1.3813(3) 0.5162(2) 0.0330(6) Uani d . 1
H H24 0.8254 1.3016 0.5273 0.040 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.0000 '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
O11 Mn O2 . 169.66(7)
O11 Mn O21 . 95.42(6)
O2 Mn O21 . 86.51(6)
O11 Mn O1 . 80.52(6)
O2 Mn O1 . 89.14(7)
O21 Mn O1 . 99.70(6)
O11 Mn N1 . 92.58(7)
O2 Mn N1 . 87.89(7)
O21 Mn N1 . 165.04(7)
O1 Mn N1 . 94.07(7)
O11 Mn N2 . 86.98(7)
O2 Mn N2 . 103.08(8)
O21 Mn N2 . 93.33(7)
O1 Mn N2 . 162.68(7)
N1 Mn N2 . 74.45(7)
C2 S1 C3 . 89.59(12)
C5 S2 C6 . 89.50(13)
Mn O1 H1A . 107.3
Mn O1 H1B . 119.4
H1A O1 H1B . 108.5
Mn O2 H2A . 100.3
Mn O2 H2B . 126.4
H2A O2 H2B . 106.6
C11 O11 Mn . 137.22(16)
C21 O21 Mn . 129.76(15)
H1C O1W H1D . 109.7
H2C O2W H2D . 106.1
C3 N1 C1 . 111.0(2)
C3 N1 Mn . 132.69(17)
C1 N1 Mn . 115.91(15)
C6 N2 C4 . 111.0(2)
C6 N2 Mn . 133.05(17)
C4 N2 Mn . 115.33(15)
C3 N3 H3A . 125.5
C3 N3 H3B . 121.0
H3A N3 H3B . 111.8
C6 N4 H4A . 135.3
C6 N4 H4B . 116.9
H4A N4 H4B . 107.8
C2 C1 N1 . 115.3(2)
C2 C1 C4 . 127.9(2)
N1 C1 C4 . 116.7(2)
C1 C2 S1 . 110.5(2)
C1 C2 H2 . 124.8
S1 C2 H2 . 124.8
N1 C3 N3 . 124.0(2)
N1 C3 S1 . 113.56(19)
N3 C3 S1 . 122.47(19)
C5 C4 N2 . 115.3(2)
C5 C4 C1 . 127.7(2)
N2 C4 C1 . 117.0(2)
C4 C5 S2 . 110.4(2)
C4 C5 H5 . 124.8
S2 C5 H5 . 124.8
N2 C6 N4 . 124.5(2)
N2 C6 S2 . 113.82(19)
N4 C6 S2 . 121.70(19)
O11 C11 O12 . 123.7(2)
O11 C11 C12 . 117.9(2)
O12 C11 C12 . 118.4(2)
C14 C12 C13 . 118.6(2)
C14 C12 C11 . 121.3(2)
C13 C12 C11 . 120.1(2)
C14 C13 C12 2_666 120.5(2)
C14 C13 H13 2_666 119.8
C12 C13 H13 . 119.8
C13 C14 C12 2_666 121.0(2)
C13 C14 H14 2_666 119.5
C12 C14 H14 . 119.5
O22 C21 O21 . 124.1(2)
O22 C21 C22 . 118.2(2)
O21 C21 C22 . 117.7(2)
C24 C22 C23 . 118.8(2)
C24 C22 C21 . 121.2(2)
C23 C22 C21 . 120.0(2)
C24 C23 C22 2_786 120.5(2)
C24 C23 H23 2_786 119.7
C22 C23 H23 . 119.7
C23 C24 C22 2_786 120.6(2)
C23 C24 H24 2_786 119.7
C22 C24 H24 . 119.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn N1 . 2.2391(19) y
Mn N2 . 2.252(2) y
Mn O1 . 2.2080(17) y
Mn O2 . 2.2010(18) y
Mn O11 . 2.1470(17) y
Mn O21 . 2.2049(16) y
S1 C2 . 1.717(3) ?
S1 C3 . 1.738(3) ?
S2 C5 . 1.721(3) ?
S2 C6 . 1.737(3) ?
O1 H1A . 0.8423 ?
O1 H1B . 0.8208 ?
O2 H2A . 0.9105 ?
O2 H2B . 0.8355 ?
O11 C11 . 1.254(3) ?
O12 C11 . 1.259(3) ?
O21 C21 . 1.275(3) ?
O22 C21 . 1.252(3) ?
O1W H1C . 0.8760 ?
O1W H1D . 0.8986 ?
O2W H2C . 0.9364 ?
O2W H2D . 0.9018 ?
N1 C3 . 1.316(3) ?
N1 C1 . 1.387(3) ?
N2 C6 . 1.315(3) ?
N2 C4 . 1.387(3) ?
N3 C3 . 1.333(3) ?
N3 H3A . 0.8199 ?
N3 H3B . 0.8153 ?
N4 C6 . 1.330(3) ?
N4 H4A . 0.9008 ?
N4 H4B . 0.8370 ?
C1 C2 . 1.347(3) ?
C1 C4 . 1.464(3) ?
C2 H2 . 0.9300 ?
C4 C5 . 1.350(4) ?
C5 H5 . 0.9300 ?
C11 C12 . 1.508(3) ?
C12 C14 . 1.389(3) ?
C12 C13 . 1.392(3) ?
C13 C14 2_666 1.376(3) ?
C13 H13 . 0.9300 ?
C14 C13 2_666 1.376(3) ?
C14 H14 . 0.9300 ?
C21 C22 . 1.504(3) ?
C22 C24 . 1.389(3) ?
C22 C23 . 1.389(3) ?
C23 C24 2_786 1.378(3) ?
C23 H23 . 0.9300 ?
C24 C23 2_786 1.378(3) ?
C24 H24 . 0.9300 ?
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
N3 H3A O1 . 0.82 2.36 3.061(4) 143 y
N3 H3B O1W 1_545 0.82 2.14 2.942(4) 170 y
N4 H4A O21 . 0.90 2.34 3.016(4) 132 y
N4 H4B O12 2_676 0.84 2.14 2.959(4) 166 y
O1 H1A O21 2_776 0.84 2.15 2.959(2) 161 y
O1 H1B O12 2_776 0.82 1.93 2.738(3) 170 y
O2 H2A O22 . 0.91 1.75 2.641(3) 165 y
O2 H2B O1W 2_775 0.84 2.02 2.839(3) 167 y
O1W H1C O22 . 0.88 1.89 2.762(3) 170 y
O1W H1D O2W 1_554 0.90 1.83 2.716(4) 170 y
O2W H2C O12 . 0.94 1.88 2.765(4) 157 y
