#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/66/2216639.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_2216639
loop_
_publ_author_name
'Kelan Li'
'Feihua Luo'
'Xuegang Song'
'Zongqiu Hu'
_publ_section_title
;catena-Poly[copper(II)-di-μ₂-1,1-azido-copper(II)-μ₂-acetato-μ₂-1,1-azido-μ₂-(dimethyl
 sulfoxide)-copper(II)-di-μ₂-1,1-azido]
;
_journal_coeditor_code           LH2563
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3156
_journal_page_last               m3156
_journal_paper_doi               10.1107/S1600536807059247
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu3 (C2 H3 O2)2 (N3)4 (C2 H6 O S)2]'
_chemical_formula_moiety         'C8 H18 Cu3 N12 O6 S2'
_chemical_formula_sum            'C8 H18 Cu3 N12 O6 S2'
_chemical_formula_weight         633.13
_chemical_name_systematic
;
catena-Poly[copper(II)-di-μ₂-1,1-azido-copper(II)-μ₂-acetato-
μ₂-1,1-azido-μ₂-(dimethyl sulfoxide)-copper(II)-di-μ₂-1,1-azido]
;
_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                90.386(2)
_cell_angle_beta                 112.6870(10)
_cell_angle_gamma                116.2610(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5205(9)
_cell_length_b                   8.6624(9)
_cell_length_c                   9.4999(10)
_cell_measurement_reflns_used    2542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.38
_cell_volume                     566.66(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART-CCD'
_diffrn_measurement_method       'φ and 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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3467
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    3.024
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             317
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.646
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0346
_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)+(0.0520P)²+0.3521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                2182
_reflns_number_total             2404
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2563.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2216639
_cod_database_fobs_code          2216639
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
Cu Cu1 0.81687(5) 0.81565(4) -0.06003(4) 0.03025(14) Uani d . 1
Cu Cu2 0.5000 0.5000 0.0000 0.03156(15) Uani d S 1
C C1 0.7810(8) 1.1353(5) 0.2360(6) 0.0673(12) Uani d . 1
H H1A 0.8966 1.1839 0.2199 0.101 Uiso calc R 1
H H1B 0.8111 1.1893 0.3382 0.101 Uiso calc R 1
H H1C 0.6854 1.1577 0.1586 0.101 Uiso calc R 1
C C2 0.4761(7) 0.8594(7) 0.2395(6) 0.0707(13) Uani d . 1
H H2A 0.4049 0.9054 0.1643 0.106 Uiso calc R 1
H H2B 0.5099 0.9132 0.3429 0.106 Uiso calc R 1
H H2C 0.3974 0.7341 0.2218 0.106 Uiso calc R 1
C C3 0.2979(6) 0.5365(6) -0.4771(4) 0.0630(12) Uani d . 1
H H3A 0.2879 0.4330 -0.5259 0.095 Uiso calc R 1
H H3B 0.3458 0.6318 -0.5264 0.095 Uiso calc R 1
H H3C 0.1722 0.5130 -0.4879 0.095 Uiso calc R 1
C C4 0.4350(5) 0.5860(4) -0.3071(4) 0.0361(6) Uani d . 1
N N1 1.0712(4) 0.9551(4) 0.1239(3) 0.0449(7) Uani d . 1
N N2 1.1240(4) 0.9351(4) 0.2578(3) 0.0421(6) Uani d . 1
N N3 1.1756(6) 0.9171(6) 0.3806(4) 0.0691(11) Uani d . 1
N N4 0.2460(4) 0.4183(3) 0.0089(3) 0.0328(5) Uani d . 1
N N5 0.1232(4) 0.4496(4) -0.0825(3) 0.0379(6) Uani d . 1
N N6 0.0095(5) 0.4816(5) -0.1649(5) 0.0624(9) Uani d . 1
O O1 0.6009(3) 0.7171(3) -0.2653(3) 0.0432(6) Uani d . 1
O O2 0.3755(3) 0.4928(3) -0.2207(3) 0.0406(5) Uani d . 1
O O3 0.6177(4) 0.8295(3) 0.0499(3) 0.0430(5) Uani d . 1
S S1 0.68907(12) 0.90584(11) 0.22039(10) 0.0401(2) Uani d . 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 0.0016 '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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 N4 . 2_665 92.49(11) n
O1 Cu1 N1 . . 166.25(11) n
N4 Cu1 N1 2_665 . 98.17(11) n
O1 Cu1 N1 . 2_775 89.72(10) n
N4 Cu1 N1 2_665 2_775 165.71(13) n
N1 Cu1 N1 . 2_775 77.84(12) n
O1 Cu1 O3 . . 91.09(10) n
N4 Cu1 O3 2_665 . 87.19(10) n
N1 Cu1 O3 . . 98.06(12) n
N1 Cu1 O3 2_775 . 106.90(12) n
O2 Cu2 O2 . 2_665 180.00(15) n
O2 Cu2 N4 . 2_665 90.66(10) n
O2 Cu2 N4 2_665 2_665 89.34(10) n
O2 Cu2 N4 . . 89.34(10) n
O2 Cu2 N4 2_665 . 90.66(10) n
N4 Cu2 N4 2_665 . 180.0 n
S1 C1 H1A . . 109.5 ?
S1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
S1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
S1 C2 H2A . . 109.5 ?
S1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
S1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C4 C3 H3A . . 109.5 ?
C4 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C4 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
O2 C4 O1 . . 126.0(3) ?
O2 C4 C3 . . 117.2(3) ?
O1 C4 C3 . . 116.8(3) ?
N2 N1 Cu1 . . 129.6(2) ?
N2 N1 Cu1 . 2_775 124.8(2) ?
Cu1 N1 Cu1 . 2_775 102.16(11) ?
N3 N2 N1 . . 178.7(4) ?
N5 N4 Cu1 . 2_665 122.3(2) ?
N5 N4 Cu2 . . 120.7(2) ?
Cu1 N4 Cu2 2_665 . 104.04(11) ?
N6 N5 N4 . . 178.3(4) ?
C4 O1 Cu1 . . 128.8(2) ?
C4 O2 Cu2 . . 131.9(2) ?
S1 O3 Cu1 . . 124.36(14) ?
O3 S1 C2 . . 104.30(19) ?
O3 S1 C1 . . 105.62(19) ?
C2 S1 C1 . . 97.6(3) ?
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
Cu1 O1 . 1.933(2) yes
Cu1 N4 2_665 1.970(2) yes
Cu1 N1 . 1.986(3) yes
Cu1 N1 2_775 2.002(3) yes
Cu1 O3 . 2.351(2) yes
Cu2 O2 . 1.936(2) yes
Cu2 O2 2_665 1.936(2) ?
Cu2 N4 2_665 1.995(2) ?
Cu2 N4 . 1.995(2) yes
Cu2 O3 . 2.542(2) yes
C1 S1 . 1.765(4) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 S1 . 1.760(5) ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C2 H2C . 0.9600 ?
C3 C4 . 1.500(4) ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C3 H3C . 0.9600 ?
C4 O2 . 1.245(4) ?
C4 O1 . 1.259(4) ?
N1 N2 . 1.217(4) ?
N1 Cu1 2_775 2.002(3) ?
N2 N3 . 1.116(4) ?
N4 N5 . 1.215(4) ?
N4 Cu1 2_665 1.970(2) ?
N5 N6 . 1.133(4) ?
O3 S1 . 1.517(2) ?
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
O1 Cu1 N1 N2 . . -175.2(4)
N4 Cu1 N1 N2 2_665 . -34.7(4)
N1 Cu1 N1 N2 2_775 . 159.2(5)
O3 Cu1 N1 N2 . . 53.6(4)
O1 Cu1 N1 Cu1 . 2_775 25.6(6)
N4 Cu1 N1 Cu1 2_665 2_775 166.06(14)
N1 Cu1 N1 Cu1 2_775 2_775 0.0
O3 Cu1 N1 Cu1 . 2_775 -105.65(14)
O2 Cu2 N4 N5 . . -27.1(3)
O2 Cu2 N4 N5 2_665 . 152.9(3)
O2 Cu2 N4 Cu1 . 2_665 114.98(12)
O2 Cu2 N4 Cu1 2_665 2_665 -65.02(12)
O2 C4 O1 Cu1 . . 1.1(5)
C3 C4 O1 Cu1 . . -178.1(3)
N4 Cu1 O1 C4 2_665 . 35.2(3)
N1 Cu1 O1 C4 . . 176.1(5)
N1 Cu1 O1 C4 2_775 . -158.9(3)
O3 Cu1 O1 C4 . . -52.0(3)
O1 C4 O2 Cu2 . . -1.5(6)
C3 C4 O2 Cu2 . . 177.6(3)
N4 Cu2 O2 C4 2_665 . -34.0(3)
N4 Cu2 O2 C4 . . 146.0(3)
O1 Cu1 O3 S1 . . -177.11(17)
N4 Cu1 O3 S1 2_665 . 90.44(18)
N1 Cu1 O3 S1 . . -7.41(19)
N1 Cu1 O3 S1 2_775 . -87.08(18)
Cu1 O3 S1 C2 . . -173.7(2)
Cu1 O3 S1 C1 . . 83.9(2)
