#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:29:14 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179581 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/46/4504696.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_4504696
loop_
_publ_author_name
'Naumov, Panče'
'Jovanovski, Gligor'
'Sakurai, Kenji'
_publ_section_title
;
 Thermally Induced Saccharinate Ligand Flips Close to Ambient Temperature
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              815
_journal_paper_doi               10.1021/cg050468j
_journal_volume                  6
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C7 H4 N O3 S)4 (C3 H4 N2)4]'
_chemical_formula_moiety         'C40 H32 Cu2 N12 O12 S4'
_chemical_formula_sum            'C40 H32 Cu2 N12 O12 S4'
_chemical_formula_weight         1128.10
_chemical_name_common
;
tetrakis(imdiazole)tetrakis(N-saccharinato)
tetrakis(N,O-saccharinato)biscopper(II)
;
_chemical_name_systematic
; 
Bis[μ-1,2-benzisothiazol-3(2H)-one
1,1-dioxido-\kN:\kO]bis{[1,2-benzisothiazol-3(2H)-one
1,1-dixoido-\kN]bis(imidazole)copper(II)}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Manual editing of SHELXL-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.461(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0797(18)
_cell_length_b                   11.4656(18)
_cell_length_c                   17.070(3)
_cell_measurement_temperature    258(1)
_cell_volume                     2158.7(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      258(1)
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker APEX CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17422
_diffrn_reflns_theta_full        30.68
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.175
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0558
_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)+(0.1161P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1876
_reflns_number_gt                4200
_reflns_number_total             6142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050468jsi20051228_085038.cif
_cod_data_source_block           cuims1
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4504696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu Cu 0.14073(3) 0.15580(3) 0.04080(2) 0.02888(15) Uani 1 1 d .
S2 S -0.02172(8) 0.23490(8) 0.17704(6) 0.0401(2) Uani 1 1 d .
S1 S 0.32267(9) 0.34789(9) 0.12226(7) 0.0457(3) Uani 1 1 d .
N2 N -0.0073(2) 0.1387(2) 0.10843(17) 0.0300(6) Uani 1 1 d .
C1 C 0.3912(3) 0.2474(3) -0.00464(19) 0.0275(7) Uani 1 1 d .
O5 O -0.0184(3) 0.3505(2) 0.1470(2) 0.0631(9) Uani 1 1 d .
N5 N 0.0446(3) 0.2564(2) -0.03419(17) 0.0309(6) Uani 1 1 d .
O2 O 0.3265(3) 0.2821(4) 0.19390(19) 0.0675(10) Uani 1 1 d .
N3 N 0.2366(3) 0.0399(2) 0.10327(17) 0.0339(6) Uani 1 1 d .
O6 O 0.0626(3) 0.2116(3) 0.24455(19) 0.0592(9) Uani 1 1 d .
N6 N -0.0300(3) 0.4087(3) -0.0974(2) 0.0427(7) Uani 1 1 d .
H6 H -0.0372 0.4792 -0.1144 0.051 Uiso 1 1 calc R
O3 O 0.2455(3) 0.4457(3) 0.1223(2) 0.0734(11) Uani 1 1 d .
N1 N 0.2893(2) 0.2650(2) 0.04508(17) 0.0317(6) Uani 1 1 d .
N4 N 0.3112(3) -0.0748(3) 0.1972(2) 0.0482(8) Uani 1 1 d .
H4 H 0.3214 -0.1086 0.2423 0.058 Uiso 1 1 calc R
O1 O 0.3824(3) 0.1994(4) -0.0580(2) 0.0748(11) Uani 1 1 d .
C9 C -0.2041(3) 0.1030(3) 0.14992(19) 0.0289(6) Uani 1 1 d .
C2 C 0.4929(3) 0.3272(3) 0.0340(2) 0.0355(8) Uani 1 1 d .
C14 C -0.1684(3) 0.1965(3) 0.1959(2) 0.0348(7) Uani 1 1 d .
C20 C -0.0615(3) 0.2263(3) -0.0783(3) 0.0426(9) Uani 1 1 d .
H20 H -0.0956 0.1521 -0.0809 0.051 Uiso 1 1 calc R
C10 C -0.3185(3) 0.0555(3) 0.1527(2) 0.0398(8) Uani 1 1 d .
H10 H -0.3447 -0.0075 0.1213 0.048 Uiso 1 1 calc R
C7 C 0.4649(3) 0.3845(3) 0.1000(2) 0.0380(8) Uani 1 1 d .
C12 C -0.3546(4) 0.1992(4) 0.2509(3) 0.0500(10) Uani 1 1 d .
H12 H -0.4068 0.2306 0.2849 0.060 Uiso 1 1 calc R
C17 C 0.3307(4) -0.0230(4) 0.0780(2) 0.0440(9) Uani 1 1 d .
H17 H 0.3589 -0.0168 0.0285 0.053 Uiso 1 1 calc R
C11 C -0.3921(4) 0.1061(4) 0.2044(3) 0.0501(10) Uani 1 1 d .
H11 H -0.4694 0.0759 0.2077 0.060 Uiso 1 1 calc R
C13 C -0.2419(4) 0.2467(4) 0.2481(3) 0.0470(9) Uani 1 1 d .
H13 H -0.2158 0.3097 0.2796 0.056 Uiso 1 1 calc R
C19 C -0.1075(4) 0.3199(4) -0.1167(2) 0.0439(9) Uani 1 1 d .
H19 H -0.1788 0.3235 -0.1500 0.053 Uiso 1 1 calc R
C5 C 0.6637(4) 0.4644(5) 0.1133(3) 0.0663(14) Uani 1 1 d .
H5 H 0.7232 0.5114 0.1393 0.080 Uiso 1 1 calc R
C15 C 0.2283(4) 0.0072(3) 0.1759(2) 0.0420(8) Uani 1 1 d .
H15 H 0.1727 0.0367 0.2082 0.050 Uiso 1 1 calc R
C18 C 0.0589(4) 0.3677(3) -0.0476(2) 0.0395(8) Uani 1 1 d .
H18 H 0.1233 0.4123 -0.0251 0.047 Uiso 1 1 calc R
C16 C 0.3757(4) -0.0951(3) 0.1355(2) 0.0432(9) Uani 1 1 d .
H16 H 0.4387 -0.1482 0.1333 0.052 Uiso 1 1 calc R
C6 C 0.5510(5) 0.4578(4) 0.1422(3) 0.0624(13) Uani 1 1 d .
H6A H 0.5331 0.4991 0.1866 0.075 Uiso 1 1 calc R
C3 C 0.6062(4) 0.3376(4) 0.0075(3) 0.0577(12) Uani 1 1 d .
H3 H 0.6241 0.2990 -0.0379 0.069 Uiso 1 1 calc R
C4 C 0.6905(4) 0.4043(5) 0.0481(4) 0.0670(14) Uani 1 1 d .
H4A H 0.7679 0.4094 0.0315 0.080 Uiso 1 1 calc R
O4 O -0.1174(2) -0.0124(2) 0.05144(15) 0.0399(6) Uani 1 1 d .
C8 C -0.1058(3) 0.0653(3) 0.09935(19) 0.0298(7) Uani 1 1 d .
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
_geom_angle_site_symmetry_3
N3 Cu N5 171.91(12) .
N3 Cu N1 90.19(11) .
N5 Cu N1 92.74(11) .
N3 Cu N2 92.79(12) .
N5 Cu N2 90.56(12) .
N1 Cu N2 134.29(11) .
N3 Cu O4 84.62(11) 3
N5 Cu O4 87.39(11) 3
N1 Cu O4 120.07(11) 3
N2 Cu O4 105.62(10) 3
O5 S2 O6 115.1(2) .
O5 S2 N2 111.36(19) .
O6 S2 N2 110.48(17) .
O5 S2 C14 111.0(2) .
O6 S2 C14 110.55(19) .
N2 S2 C14 96.81(16) .
O3 S1 O2 112.7(2) .
O3 S1 N1 111.77(19) .
O2 S1 N1 111.51(19) .
O3 S1 C7 112.1(2) .
O2 S1 C7 111.5(2) .
N1 S1 C7 96.08(17) .
C8 N2 S2 111.4(2) .
C8 N2 Cu 130.3(2) .
S2 N2 Cu 117.80(15) .
O1 C1 N1 123.2(3) .
O1 C1 C2 132.5(4) .
N1 C1 C2 103.7(3) .
C18 N5 C20 105.1(3) .
C18 N5 Cu 128.4(2) .
C20 N5 Cu 126.3(2) .
C15 N3 C17 105.8(3) .
C15 N3 Cu 129.1(3) .
C17 N3 Cu 125.2(3) .
C18 N6 C19 107.8(3) .
C1 N1 S1 114.3(2) .
C1 N1 Cu 122.9(2) .
S1 N1 Cu 119.92(16) .
C15 N4 C16 108.0(3) .
C14 C9 C10 120.3(3) .
C14 C9 C8 111.5(3) .
C10 C9 C8 128.2(3) .
C7 C2 C3 121.0(4) .
C7 C2 C1 115.0(3) .
C3 C2 C1 124.0(4) .
C9 C14 C13 122.7(3) .
C9 C14 S2 108.4(3) .
C13 C14 S2 128.9(3) .
C19 C20 N5 109.5(3) .
C9 C10 C11 117.0(4) .
C2 C7 C6 120.7(4) .
C2 C7 S1 110.6(3) .
C6 C7 S1 128.6(3) .
C13 C12 C11 121.2(4) .
C16 C17 N3 109.5(4) .
C12 C11 C10 122.0(4) .
C12 C13 C14 116.8(4) .
C20 C19 N6 106.4(3) .
C4 C5 C6 122.3(4) .
N3 C15 N4 110.6(4) .
N5 C18 N6 111.3(3) .
C17 C16 N4 106.1(3) .
C5 C6 C7 115.9(4) .
C4 C3 C2 119.2(5) .
C3 C4 C5 120.8(5) .
C8 O4 Cu 178.7(3) 3
O4 C8 N2 124.1(3) .
O4 C8 C9 124.0(3) .
N2 C8 C9 111.6(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N3 1.953(3) .
Cu N5 1.960(3) .
Cu N1 2.064(3) .
Cu N2 2.103(3) .
Cu O4 2.274(2) 3
S2 O5 1.423(3) .
S2 O6 1.438(3) .
S2 N2 1.628(3) .
S2 C14 1.743(4) .
S1 O3 1.411(4) .
S1 O2 1.434(4) .
S1 N1 1.638(3) .
S1 C7 1.709(4) .
N2 C8 1.374(4) .
C1 O1 1.061(5) .
C1 N1 1.489(4) .
C1 C2 1.550(4) .
N5 C18 1.309(4) .
N5 C20 1.378(5) .
N3 C15 1.306(5) .
N3 C17 1.371(5) .
N6 C18 1.325(5) .
N6 C19 1.352(5) .
N4 C15 1.340(5) .
N4 C16 1.348(5) .
C9 C14 1.365(5) .
C9 C10 1.384(5) .
C9 C8 1.516(4) .
C2 C7 1.364(5) .
C2 C3 1.379(5) .
C14 C13 1.387(5) .
C20 C19 1.333(5) .
C10 C11 1.385(6) .
C7 C6 1.416(6) .
C12 C13 1.368(6) .
C12 C11 1.371(7) .
C17 C16 1.343(5) .
C5 C4 1.365(8) .
C5 C6 1.388(7) .
C3 C4 1.347(7) .
O4 C8 1.208(4) .
O4 Cu 2.274(2) 3
