#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:29:14 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179581 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/46/4504693.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_4504693
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                 95.439(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.075(3)
_cell_length_b                   11.472(3)
_cell_length_c                   17.059(4)
_cell_measurement_temperature    14(4)
_cell_volume                     2157.6(10)
_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      14(2)
_diffrn_measured_fraction_theta_max 0.913
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14626
_diffrn_reflns_theta_full        30.34
_diffrn_reflns_theta_max         30.34
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.604
_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         1.201
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1366P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2628
_reflns_number_gt                3205
_reflns_number_total             5933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050468jsi20051228_084947.cif
_cod_data_source_block           cuims8
_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_cell_volume        2157.7(9)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4504693
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 0.64077(6) 0.15586(5) 0.54078(4) 0.0332(2) Uani 1 1 d .
S1 S 0.82274(15) 0.34806(15) 0.62211(11) 0.0510(4) Uani 1 1 d .
S2 S 0.47810(14) 0.23480(13) 0.67708(10) 0.0444(4) Uani 1 1 d .
N2 N 0.4927(4) 0.1385(4) 0.6090(3) 0.0354(10) Uani 1 1 d .
O5 O 0.4829(5) 0.3509(4) 0.6470(3) 0.0644(14) Uani 1 1 d .
O3 O 0.7453(4) 0.4451(5) 0.6227(3) 0.0760(16) Uani 1 1 d .
N5 N 0.5443(4) 0.2567(4) 0.4652(3) 0.0362(10) Uani 1 1 d .
N1 N 0.7894(4) 0.2650(4) 0.5454(3) 0.0353(10) Uani 1 1 d .
N3 N 0.7369(4) 0.0394(4) 0.6040(3) 0.0387(11) Uani 1 1 d .
O2 O 0.8266(5) 0.2822(5) 0.6933(3) 0.0702(15) Uani 1 1 d .
C1 C 0.8911(5) 0.2480(4) 0.4963(3) 0.0295(11) Uani 1 1 d .
N6 N 0.4693(5) 0.4084(4) 0.4025(3) 0.0441(12) Uani 1 1 d .
H6 H 0.4615 0.4803 0.3848 0.053 Uiso 1 1 calc R
C2 C 0.9934(5) 0.3266(5) 0.5336(3) 0.0390(13) Uani 1 1 d .
O6 O 0.5630(4) 0.2110(5) 0.7449(3) 0.0606(13) Uani 1 1 d .
N4 N 0.8108(5) -0.0750(5) 0.6978(3) 0.0503(13) Uani 1 1 d .
H4 H 0.8209 -0.1095 0.7440 0.060 Uiso 1 1 calc R
C9 C 0.2951(5) 0.1038(4) 0.6503(3) 0.0324(11) Uani 1 1 d .
O1 O 0.8826(5) 0.2009(6) 0.4419(4) 0.0793(17) Uani 1 1 d .
C7 C 0.9650(5) 0.3845(5) 0.5998(3) 0.0419(13) Uani 1 1 d .
C17 C 0.8310(6) -0.0233(5) 0.5783(4) 0.0460(14) Uani 1 1 d .
H17 H 0.8598 -0.0165 0.5278 0.055 Uiso 1 1 calc R
C10 C 0.1808(5) 0.0552(5) 0.6525(3) 0.0410(13) Uani 1 1 d .
H10 H 0.1543 -0.0092 0.6204 0.049 Uiso 1 1 calc R
C20 C 0.4383(5) 0.2257(5) 0.4216(4) 0.0432(14) Uani 1 1 d .
H20 H 0.4038 0.1499 0.4187 0.052 Uiso 1 1 calc R
C14 C 0.3310(5) 0.1962(5) 0.6957(3) 0.0392(13) Uani 1 1 d .
C12 C 0.1440(6) 0.1992(6) 0.7513(4) 0.0516(16) Uani 1 1 d .
H12 H 0.0907 0.2310 0.7861 0.062 Uiso 1 1 calc R
C11 C 0.1071(6) 0.1064(6) 0.7047(4) 0.0508(15) Uani 1 1 d .
H11 H 0.0281 0.0757 0.7080 0.061 Uiso 1 1 calc R
C13 C 0.2573(6) 0.2469(6) 0.7483(4) 0.0492(15) Uani 1 1 d .
H13 H 0.2841 0.3113 0.7805 0.059 Uiso 1 1 calc R
C16 C 0.8759(6) -0.0953(6) 0.6354(4) 0.0456(14) Uani 1 1 d .
H16 H 0.9402 -0.1496 0.6329 0.055 Uiso 1 1 calc R
C18 C 0.5591(6) 0.3684(5) 0.4518(3) 0.0418(14) Uani 1 1 d .
H18 H 0.6251 0.4141 0.4743 0.050 Uiso 1 1 calc R
C15 C 0.7285(6) 0.0071(5) 0.6758(3) 0.0440(14) Uani 1 1 d .
H15 H 0.6715 0.0376 0.7087 0.053 Uiso 1 1 calc R
C19 C 0.3921(6) 0.3200(5) 0.3841(4) 0.0463(15) Uani 1 1 d .
H19 H 0.3185 0.3239 0.3507 0.056 Uiso 1 1 calc R
C3 C 1.1067(7) 0.3370(6) 0.5071(5) 0.0618(19) Uani 1 1 d .
H3 H 1.1253 0.2975 0.4608 0.074 Uiso 1 1 calc R
C6 C 1.0518(7) 0.4581(6) 0.6420(4) 0.064(2) Uani 1 1 d .
H6A H 1.0334 0.5004 0.6872 0.077 Uiso 1 1 calc R
C4 C 1.1908(7) 0.4040(7) 0.5479(5) 0.070(2) Uani 1 1 d .
H4A H 1.2697 0.4094 0.5308 0.084 Uiso 1 1 calc R
C5 C 1.1650(7) 0.4645(7) 0.6134(5) 0.068(2) Uani 1 1 d .
H5 H 1.2260 0.5121 0.6400 0.082 Uiso 1 1 calc R
C8 C 0.3942(4) 0.0663(4) 0.6007(3) 0.0316(11) Uani 1 1 d .
O4 O 0.3822(3) -0.0130(3) 0.5509(2) 0.0408(9) 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(19) .
N3 Cu N1 90.16(18) .
N5 Cu N1 92.86(18) .
N3 Cu N2 92.44(19) .
N5 Cu N2 90.85(19) .
N1 Cu N2 134.06(18) .
N3 Cu O4 84.62(18) 3_656
N5 Cu O4 87.38(17) 3_656
N1 Cu O4 120.19(16) 3_656
N2 Cu O4 105.71(16) 3_656
O3 S1 O2 112.5(4) .
O3 S1 N1 112.1(3) .
O2 S1 N1 111.0(3) .
O3 S1 C7 112.6(3) .
O2 S1 C7 111.4(3) .
N1 S1 C7 96.2(3) .
O5 S2 O6 114.8(3) .
O5 S2 N2 111.6(3) .
O6 S2 N2 110.1(3) .
O5 S2 C14 111.6(3) .
O6 S2 C14 110.7(3) .
N2 S2 C14 96.6(3) .
C8 N2 S2 110.8(3) .
C8 N2 Cu 130.9(4) .
S2 N2 Cu 117.8(2) .
C18 N5 C20 105.8(5) .
C18 N5 Cu 128.1(4) .
C20 N5 Cu 125.8(4) .
C1 N1 S1 113.8(3) .
C1 N1 Cu 123.1(3) .
S1 N1 Cu 120.3(2) .
C15 N3 C17 106.1(5) .
C15 N3 Cu 129.1(4) .
C17 N3 Cu 124.8(4) .
O1 C1 N1 123.3(5) .
O1 C1 C2 130.9(6) .
N1 C1 C2 105.0(4) .
C18 N6 C19 108.1(5) .
C7 C2 C3 121.0(6) .
C7 C2 C1 114.1(5) .
C3 C2 C1 124.9(6) .
C15 N4 C16 107.4(5) .
C14 C9 C10 121.3(5) .
C14 C9 C8 110.8(5) .
C10 C9 C8 127.9(5) .
C2 C7 C6 120.5(6) .
C2 C7 S1 110.7(4) .
C6 C7 S1 128.7(5) .
C16 C17 N3 109.5(5) .
C9 C10 C11 116.1(5) .
C19 C20 N5 108.6(5) .
C9 C14 C13 122.6(6) .
C9 C14 S2 108.9(4) .
C13 C14 S2 128.6(5) .
C11 C12 C13 120.8(6) .
C12 C11 C10 122.6(6) .
C12 C13 C14 116.6(6) .
C17 C16 N4 106.0(5) .
N5 C18 N6 110.5(5) .
N3 C15 N4 111.0(5) .
C20 C19 N6 107.0(5) .
C4 C3 C2 119.0(7) .
C5 C6 C7 116.3(7) .
C3 C4 C5 121.6(7) .
C4 C5 C6 121.7(7) .
O4 C8 N2 123.2(5) .
O4 C8 C9 123.7(4) .
N2 C8 C9 112.6(4) .
C8 O4 Cu 179.3(4) 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N3 1.966(4) .
Cu N5 1.970(4) .
Cu N1 2.063(4) .
Cu N2 2.109(4) .
Cu O4 2.263(4) 3_656
S1 O3 1.406(5) .
S1 O2 1.427(5) .
S1 N1 1.633(5) .
S1 C7 1.708(6) .
S2 O5 1.430(5) .
S2 O6 1.446(5) .
S2 N2 1.622(5) .
S2 C14 1.746(6) .
N2 C8 1.367(6) .
N5 C18 1.315(7) .
N5 C20 1.375(7) .
N1 C1 1.479(7) .
N3 C15 1.293(7) .
N3 C17 1.371(7) .
C1 O1 1.071(7) .
C1 C2 1.538(7) .
N6 C18 1.322(7) .
N6 C19 1.344(8) .
C2 C7 1.371(8) .
C2 C3 1.379(9) .
N4 C15 1.339(8) .
N4 C16 1.361(8) .
C9 C14 1.350(7) .
C9 C10 1.387(7) .
C9 C8 1.510(7) .
C7 C6 1.423(9) .
C17 C16 1.337(8) .
C10 C11 1.393(8) .
C20 C19 1.334(8) .
C14 C13 1.397(8) .
C12 C11 1.368(10) .
C12 C13 1.374(9) .
C3 C4 1.349(11) .
C6 C5 1.389(11) .
C4 C5 1.368(11) .
C8 O4 1.242(6) .
O4 Cu 2.263(4) 3_656
