#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013711.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_2013711
loop_
_publ_author_name
'Kim, Yang'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 <i>catena</i>-Poly[[<i>trans</i>-bis(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m-dithionato-\k^2^<i>O</i>:<i>O</i>']
 and
 <i>trans</i>-diaquabis(propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 dithionate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m546
_journal_page_last               m548
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu (S2 O6) (C2 H8 N2)2]'
_chemical_formula_moiety         'C4 H16 Cu1 N4 O6 S2'
_chemical_formula_sum            'C4 H16 Cu N4 O6 S2'
_chemical_formula_weight         343.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00000
_cell_angle_beta                 116.170(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   8.4727(10)
_cell_length_b                   10.2699(10)
_cell_length_c                   8.0696(10)
_cell_measurement_reflns_used    3259
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_volume                     630.19(12)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
;
Xtal3.5 (Hall et al., 1995)
;
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'BONDLA and CIFIO in Xtal3.5'
_computing_structure_refinement  'CRYLSQ in Xtal3.5'
_computing_structure_solution    Xtal3.5
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_av_sigmaI/netI    .024
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6260
_diffrn_reflns_theta_full        29.2
_diffrn_reflns_theta_max         29.2
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_T_max  .928
_exptl_absorpt_correction_T_min  .809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             354
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .04
_refine_diff_density_max         .569
_refine_diff_density_min         -.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .027
_refine_ls_R_factor_gt           .023
_refine_ls_shift/su_max          .014
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/(\s^2^(F) + 0.0004F^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .032
_refine_ls_wR_factor_ref         .031
_reflns_number_gt                1441
_reflns_number_total             1608
_reflns_threshold_expression     'I    > 2\s(I   )'
_[local]_cod_data_source_file    ta1422.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  P_21/c
_[local]_cod_cif_authors_sg_Hall -p_2ybc
_[local]_cod_chemical_formula_sum_orig 'C4 H16 Cu1 N4 O6 S2'
_cod_database_code               2013711
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
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_occupancy
Cu .00000 .00000 .50000 .01700(14) Uani 1.00000
N1 .2037(2) .10832(14) .6731(2) .0207(6) Uani 1.00000
C2 .3689(2) .0416(2) .7052(3) .0297(8) Uani 1.00000
C3 .3417(3) -.1030(2) .7164(3) .0317(9) Uani 1.00000
N4 .1808(2) -.14058(15) .5501(2) .0225(6) Uani 1.00000
S1 .11475(5) .03080(4) .11883(5) .01731(18) Uani 1.00000
O1 .04766(16) .09940(11) .23267(16) .0221(5) Uani 1.00000
O2 .20804(17) -.08904(11) .20022(17) .0236(5) Uani 1.00000
O3 .20700(16) .11519(12) .04533(16) .0234(5) Uani 1.00000
H1a .198(3) .114(2) .775(3) .034(6) Uiso 1.00000
H1b .201(2) .188(2) .625(3) .025(5) Uiso 1.00000
H2a .461(3) .076(2) .818(3) .036(6) Uiso 1.00000
H2b .391(3) .065(2) .593(3) .029(5) Uiso 1.00000
H3a .327(3) -.122(2) .824(3) .039(6) Uiso 1.00000
H3b .447(3) -.149(2) .728(3) .042(7) Uiso 1.00000
H4a .147(2) -.218(2) .567(3) .028(5) Uiso 1.00000
H4b .203(3) -.141(2) .449(3) .039(6) Uiso 1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu .01888(16) .01545(16) .01644(16) -.00023(10) .00759(12) -.00063(9)
N1 .0243(8) .0202(7) .0183(7) -.0025(5) .0100(6) -.0010(5)
C2 .0210(9) .0288(10) .0348(10) -.0035(7) .0083(8) -.0017(8)
C3 .0239(10) .0269(10) .0348(11) .0052(7) .0044(8) .0047(8)
N4 .0257(8) .0184(7) .0225(8) .0020(6) .0100(6) .0029(5)
S1 .0210(2) .0166(2) .0156(2) -.00119(14) .00918(16) -.00099(13)
O1 .0304(7) .0198(6) .0196(6) .0004(5) .0143(5) -.0031(4)
O2 .0276(7) .0193(6) .0231(6) .0039(5) .0106(5) .0015(4)
O3 .0290(7) .0221(6) .0228(6) -.0075(5) .0146(6) -.0020(5)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cu .263 1.266 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
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
N1 Cu N4 . . 85.02(6) yes
N1 Cu O1 . . 87.64(6) yes
N1 Cu N1 . '3 556' 180.0000 ?
N1 Cu N4 . '3 556' 94.98(6) ?
N1 Cu O1 . '3 556' 92.36(6) ?
N4 Cu O1 . . 93.78(6) yes
N4 Cu N1 . '3 556' 94.98(6) ?
N4 Cu N4 . '3 556' 180.0000 ?
N4 Cu O1 . '3 556' 86.22(6) ?
O1 Cu N1 . '3 556' 92.36(6) ?
O1 Cu N4 . '3 556' 86.22(6) ?
O1 Cu O1 . '3 556' 180.0000 ?
N1 Cu N4 '3 556' '3 556' 85.02(6) ?
N1 Cu O1 '3 556' '3 556' 87.64(6) ?
N4 Cu O1 '3 556' '3 556' 93.78(6) ?
Cu N1 C2 . . 108.81(11) yes
Cu N1 H1a . . 108.2(15) ?
Cu N1 H1b . . 110.6(10) ?
C2 N1 H1a . . 108.5(14) ?
C2 N1 H1b . . 109.9(14) ?
H1a N1 H1b . . 111(2) ?
N1 C2 C3 . . 107.98(17) ?
N1 C2 H2a . . 107.9(16) ?
N1 C2 H2b . . 105.1(11) ?
C3 C2 H2a . . 112.5(14) ?
C3 C2 H2b . . 112.0(12) ?
H2a C2 H2b . . 111(2) ?
C2 C3 N4 . . 107.83(15) ?
C2 C3 H3a . . 110.0(13) ?
C2 C3 H3b . . 109.1(15) ?
N4 C3 H3a . . 109.5(13) ?
N4 C3 H3b . . 113.1(13) ?
H3a C3 H3b . . 107(2) ?
Cu N4 C3 . . 108.05(12) yes
Cu N4 H4a . . 114.2(14) ?
Cu N4 H4b . . 105.2(14) ?
C3 N4 H4a . . 109.2(10) ?
C3 N4 H4b . . 109.9(13) ?
H4a N4 H4b . . 110(2) ?
O1 S1 O2 . . 114.21(8) ?
O1 S1 O3 . . 113.42(8) ?
O1 S1 S1 . 3 104.79(5) ?
O2 S1 O3 . . 113.90(9) ?
O2 S1 S1 . 3 104.65(5) ?
O3 S1 S1 . 3 104.47(5) ?
Cu O1 S1 . . 125.84(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
Cu N1 . 2.0100(13) yes
Cu N4 . 2.0122(16) yes
Cu O1 . 2.5744(15) yes
Cu N1 '3 556' 2.0100(13) ?
Cu N4 '3 556' 2.0122(16) ?
Cu O1 '3 556' 2.5744(15) ?
N1 C2 . 1.476(3) ?
N1 H1a . .85(3) ?
N1 H1b . .90(2) ?
C2 C3 . 1.511(3) ?
C2 H2a . .97(2) ?
C2 H2b . 1.03(3) ?
C3 N4 . 1.481(2) ?
C3 H3a . .95(3) ?
C3 H3b . .98(3) ?
N4 H4a . .88(2) ?
N4 H4b . .92(3) ?
S1 O1 . 1.4573(16) ?
S1 O2 . 1.4536(12) ?
S1 O3 . 1.4569(16) ?
S1 S1 3 2.1378(5) ?
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
N4 H4b O2 ? 0.92(2) 2.09(3) 2.980(2) 162(2) yes
N1 H1a O3 1_556 0.85(3) 2.15(3) 2.993(2) 174(2) yes
N1 H1b O3 4_555 0.90(2) 2.13(2) 3.025(2) 173(2) yes
N4 H4a O2 4_545 0.88(2) 2.20(2) 2.997(2) 152(2) yes