#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/50/2205001.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_2205001
loop_
_publ_author_name
'Gao, Shan'
'Huo, Li-Huo'
'Zhao, Hui'
'Ng, Seik Weng'
_publ_section_title
;
 Dipyridinium diaquatetrachlorotin(IV) 1,5-naphthalenedisulfonate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m285
_journal_page_last               m287
_journal_paper_doi               10.1107/S1600536805000528
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C5 H6 N)2 [Sn Cl4 (H2 O)2] (C10 H6 O6 S2)'
_chemical_formula_moiety         '2C5 H6 N 1+, C10 H6 O6 S2 2-, H4 Cl4 Sn O2'
_chemical_formula_sum            'C20 H22 Cl4 N2 O8 S2 Sn'
_chemical_formula_weight         743.01
_chemical_name_systematic
;
Dipyridinium diaquatetrachlorotin(IV) 1,5-naphthalenedisulfonate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 124.33(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.517(3)
_cell_length_b                   11.689(2)
_cell_length_c                   13.686(3)
_cell_measurement_reflns_used    6001
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2710.5(13)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       'ω 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  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6020
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3110
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0468P)²+3.8448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                3002
_reflns_number_total             3110
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6579.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Multi-scan' changed
to 'multi-scan' 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 'Monoclinic' changed to 'monoclinic'
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 'Multi-scan'
changed to 'multi-scan' 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        2710.3(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205001
_cod_database_fobs_code          2205001
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_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sn1 0.5000 0.22322(2) 0.2500 0.02852(8) Uani d S 1 . . Sn
Cl1 0.35992(3) 0.24089(6) 0.11447(6) 0.04270(10) Uani d . 1 . . Cl
Cl2 0.50387(4) 0.09112(6) 0.12147(6) 0.0476(2) Uani d . 1 . . Cl
S1 0.41550(3) 0.36223(5) 0.52749(5) 0.03330(10) Uani d . 1 . . S
O1 0.38920(10) 0.3537(2) 0.40416(15) 0.0434(4) Uani d . 1 . . O
O2 0.40220(10) 0.4769(2) 0.5553(2) 0.0579(5) Uani d . 1 . . O
O3 0.49580(10) 0.3235(2) 0.6083(2) 0.0548(5) Uani d . 1 . . O
O1w 0.48890(10) 0.36290(10) 0.3401(2) 0.0412(4) Uani d D 1 . . O
C1 0.35460(10) 0.2685(2) 0.5464(2) 0.0266(4) Uani d . 1 . . C
C2 0.39080(10) 0.1777(2) 0.6211(2) 0.0354(4) Uani d . 1 . . C
C3 0.34750(10) 0.1039(2) 0.6451(2) 0.0401(5) Uani d . 1 . . C
C4 0.26860(10) 0.1205(2) 0.5931(2) 0.0338(4) Uani d . 1 . . C
C5 0.22810(10) 0.2117(2) 0.5122(2) 0.0240(4) Uani d . 1 . . C
N1 0.6474(2) 0.3898(5) 0.7186(6) 0.0360(10) Uani d PG 0.50 A 1 N
C6 0.6994(3) 0.3360(4) 0.6989(4) 0.0460(10) Uani d PG 0.50 A 1 C
C7 0.7782(2) 0.3691(4) 0.7626(4) 0.0490(10) Uani d PG 0.50 A 1 C
C8 0.8049(2) 0.4561(4) 0.8460(4) 0.0480(10) Uani d PG 0.50 A 1 C
C9 0.7529(2) 0.5099(4) 0.8658(5) 0.0450(10) Uani d PG 0.50 A 1 C
C10 0.6742(2) 0.4768(5) 0.8021(6) 0.0400(10) Uani d PG 0.50 A 1 C
N1' 0.6440(2) 0.4161(5) 0.7406(6) 0.0360(10) Uani d PG 0.50 B 2 N
C6' 0.6671(2) 0.3365(4) 0.6903(4) 0.0460(10) Uani d PG 0.50 B 2 C
C7' 0.7452(2) 0.3324(4) 0.7254(4) 0.0490(10) Uani d PG 0.50 B 2 C
C8' 0.8002(2) 0.4081(4) 0.8108(4) 0.0480(10) Uani d PG 0.50 B 2 C
C9' 0.7771(2) 0.4877(5) 0.8610(5) 0.0450(10) Uani d PG 0.50 B 2 C
C10' 0.6990(3) 0.4917(5) 0.8260(6) 0.0400(10) Uani d PG 0.50 B 2 C
H1w1 0.4695 0.3401 0.3751 0.049 Uiso calc RD 1 . . H
H1w2 0.5326 0.3903 0.3878 0.049 Uiso calc RD 1 . . H
H2 0.4443 0.1647 0.6562 0.042 Uiso calc R 1 . . H
H3 0.3728 0.0431 0.6970 0.048 Uiso calc R 1 . . H
H4 0.2410 0.0714 0.6109 0.041 Uiso calc R 1 . . H
H1 0.5987 0.3693 0.6792 0.043 Uiso calc PR 0.50 A 1 H
H6 0.6815 0.2778 0.6430 0.055 Uiso calc PR 0.50 A 1 H
H7 0.8130 0.3332 0.7493 0.059 Uiso calc PR 0.50 A 1 H
H8 0.8576 0.4783 0.8886 0.058 Uiso calc PR 0.50 A 1 H
H9 0.7708 0.5681 0.9216 0.054 Uiso calc PR 0.50 A 1 H
H10 0.6394 0.5127 0.8153 0.048 Uiso calc PR 0.50 A 1 H
H1' 0.5957 0.4186 0.7189 0.043 Uiso calc PR 0.50 B 2 H
H6' 0.6303 0.2859 0.6332 0.055 Uiso calc PR 0.50 B 2 H
H7' 0.7607 0.2792 0.6918 0.059 Uiso calc PR 0.50 B 2 H
H8' 0.8524 0.4054 0.8343 0.058 Uiso calc PR 0.50 B 2 H
H9' 0.8139 0.5383 0.9182 0.054 Uiso calc PR 0.50 B 2 H
H10' 0.6835 0.5450 0.8596 0.048 Uiso calc PR 0.50 B 2 H
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'
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
Cl1 Sn1 Cl1 . 2_655 170.10(3) yes
Cl1 Sn1 Cl2 . . 90.53(3) yes
Cl1 Sn1 Cl2 . 2_655 95.91(3) yes
Cl1 Sn1 O1w . . 84.76(5) yes
Cl1 Sn1 O1w . 2_655 87.67(5) yes
Cl1 Sn1 Cl2 2_655 2_655 90.53(3) no
Cl1 Sn1 Cl2 2_655 . 95.91(3) no
Cl1 Sn1 O1w 2_655 . 87.67(5) no
Cl1 Sn1 O1w 2_655 2_655 84.76(5) no
Cl2 Sn1 Cl2 . 2_655 98.91(4) yes
Cl2 Sn1 O1w . . 169.79(5) yes
Cl2 Sn1 O1w . 2_655 90.59(5) yes
Cl2 Sn1 O1w 2_655 . 90.59(5) no
Cl2 Sn1 O1w 2_655 2_655 169.79(5) no
O1w Sn1 O1w . 2_655 80.19(9) yes
O3 S1 O2 . . 112.80(10) no
O3 S1 O1 . . 112.60(10) no
O2 S1 O1 . . 111.30(10) no
O3 S1 C1 . . 106.60(10) no
O1 S1 C1 . . 107.00(10) no
C2 C1 C5 . 7_556 121.2(2) no
C2 C1 S1 . . 117.1(2) no
C5 C1 S1 7_556 . 121.7(2) no
C1 C2 C3 . . 120.2(2) no
C4 C3 C2 . . 120.8(2) no
C3 C4 C5 . . 120.9(2) no
C4 C5 C1 . 7_556 123.2(2) no
C4 C5 C5 . 7_556 118.8(2) no
C1 C5 C5 7_556 7_556 118.0(2) no
C6 N1 C10 . . 120.0 no
N1 C6 C7 . . 120.0 no
C6 C7 C8 . . 120.0 no
C7 C8 C9 . . 120.0 no
C10 C9 C8 . . 120.0 no
C9 C10 N1 . . 120.0 no
C6' N1' C10' . . 120.0 no
N1' C6' C7' . . 120.0 no
C8' C7' C6' . . 120.0 no
C7' C8' C9' . . 120.0 no
C10' C9' C8' . . 120.0 no
C9' C10' N1' . . 120.0 no
Sn1 O1w H1w1 . . 109.5 no
Sn1 O1w H1w2 . . 109.5 no
H1w1 O1w H1w2 . . 109.5 no
C1 C2 H2 . . 119.9 no
C3 C2 H2 . . 119.9 no
C4 C3 H3 . . 119.6 no
C2 C3 H3 . . 119.6 no
C3 C4 H4 . . 119.6 no
C5 C4 H4 . . 119.6 no
C6 N1 H1 . . 120.0 no
C10 N1 H1 . . 120.0 no
N1 C6 H6 . . 120.0 no
C7 C6 H6 . . 120.0 no
C6 C7 H7 . . 120.0 no
C8 C7 H7 . . 120.0 no
C7 C8 H8 . . 120.0 no
C9 C8 H8 . . 120.0 no
C10 C9 H9 . . 120.0 no
C8 C9 H9 . . 120.0 no
C9 C10 H10 . . 120.0 no
N1 C10 H10 . . 120.0 no
C6' N1' H1' . . 120.0 no
C10' N1' H1' . . 120.0 no
N1' C6' H6' . . 120.0 no
C7' C6' H6' . . 120.0 no
C8' C7' H7' . . 120.0 no
C6' C7' H7' . . 120.0 no
C7' C8' H8' . . 120.0 no
C9' C8' H8' . . 120.0 no
C10' C9' H9' . . 120.0 no
C8' C9' H9' . . 120.0 no
C9' C10' H10' . . 120.0 no
N1' C10' H10' . . 120.0 no
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
Sn1 Cl1 . 2.3940(10) yes
Sn1 Cl1 2_655 2.3940(10) no
Sn1 Cl2 . 2.3750(10) yes
Sn1 Cl2 2_655 2.3750(10) no
Sn1 O1w . 2.135(2) yes
Sn1 O1w 2_655 2.135(2) no
S1 O1 . 1.457(2) no
S1 O2 . 1.460(2) no
S1 O3 . 1.445(2) no
S1 C1 . 1.787(2) no
C1 C2 . 1.366(3) no
C1 C5 7_556 1.428(3) no
C2 C3 . 1.403(3) no
C3 C4 . 1.366(3) no
C4 C5 . 1.419(3) no
C5 C1 7_556 1.428(3) no
C5 C5 7_556 1.435(4) no
N1 C6 . 1.39 no
N1 C10 . 1.39 no
C6 C7 . 1.39 no
C7 C8 . 1.39 no
C8 C9 . 1.39 no
C9 C10 . 1.39 no
N1' C6' . 1.39 no
N1' C10' . 1.39 no
C6' C7' . 1.39 no
C7' C8' . 1.39 no
C8' C9' . 1.39 no
C9' C10' . 1.39 no
O1w H1w1 . 0.82 no
O1w H1w2 . 0.82 no
C2 H2 . 0.93 no
C3 H3 . 0.93 no
C4 H4 . 0.93 no
N1 H1 . 0.86 no
C6 H6 . 0.93 no
C7 H7 . 0.93 no
C8 H8 . 0.93 no
C9 H9 . 0.93 no
C10 H10 . 0.93 no
N1' H1' . 0.86 no
C6' H6' . 0.93 no
C7' H7' . 0.93 no
C8' H8' . 0.93 no
C9' H9' . 0.93 no
C10' H10' . 0.93 no
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
O1w H1w1 O1 . 0.82 1.91 2.643(2) 149 yes
O1w H1w2 O2 5_666 0.82 1.91 2.636(2) 148 yes
N1 H1 O3 . 0.86 1.84 2.695(3) 175 yes
N1' H1' O3 . 0.86 2.06 2.736(4) 135 yes
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
_geom_torsion_publ_flag
O3 S1 C1 C2 . . -4.8(2) no
O2 S1 C1 C2 . . -125.3(2) no
O1 S1 C1 C2 . . 115.8(2) no
O3 S1 C1 C5 . 7_556 174.1(2) no
O2 S1 C1 C5 . 7_556 53.6(2) no
O1 S1 C1 C5 . 7_556 -65.3(2) no
C5 C1 C2 C3 7_556 . -2.3(3) no
S1 C1 C2 C3 . . 176.7(2) no
C1 C2 C3 C4 . . 1.0(4) no
C2 C3 C4 C5 . . 0.9(4) no
C3 C4 C5 C1 . 7_556 178.7(2) no
C3 C4 C5 C5 . 7_556 -1.5(4) no
