#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:29:14 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179581 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/46/4504694.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_4504694
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                 95.347(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0106(15)
_cell_length_b                   11.4439(16)
_cell_length_c                   16.947(2)
_cell_measurement_temperature    90(5)
_cell_volume                     2126.1(5)
_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      90(5)
_diffrn_measured_fraction_theta_max 0.919
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17128
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.762
_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         2.007
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0574
_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)+(0.1094P)²+3.0375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                4620
_reflns_number_total             6037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050468jsi20051228_085006.cif
_cod_data_source_block           cuims7
_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               4504694
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 0.85938(4) 0.15647(4) 0.45915(2) 0.01855(14) Uani 1 1 d .
S2 S 1.02180(8) 0.23454(8) 0.32197(6) 0.0271(2) Uani 1 1 d .
S1 S 0.67684(9) 0.34957(9) 0.37842(7) 0.0318(2) Uani 1 1 d .
N2 N 1.0081(3) 0.1378(3) 0.39110(18) 0.0198(6) Uani 1 1 d .
O5 O 1.0166(3) 0.3505(3) 0.3522(2) 0.0421(8) Uani 1 1 d .
C1 C 0.6073(3) 0.2479(3) 0.50602(18) 0.0165(6) Uani 1 1 d .
O2 O 0.6734(3) 0.2831(3) 0.3058(2) 0.0443(8) Uani 1 1 d .
O3 O 0.7542(3) 0.4481(4) 0.3787(2) 0.0507(9) Uani 1 1 d .
O6 O 0.9370(3) 0.2104(3) 0.2541(2) 0.0382(7) Uani 1 1 d .
O1 O 0.6161(3) 0.1983(4) 0.5600(2) 0.0491(9) Uani 1 1 d .
C2 C 0.5048(3) 0.3276(3) 0.4669(2) 0.0236(7) Uani 1 1 d .
N6 N 1.0329(3) 0.4094(3) 0.5983(2) 0.0263(7) Uani 1 1 d .
H6 H 1.0411 0.4818 0.6156 0.032 Uiso 1 1 calc R
N3 N 0.7624(3) 0.0414(3) 0.39632(19) 0.0225(6) Uani 1 1 d .
N1 N 0.7107(3) 0.2662(3) 0.45631(18) 0.0208(6) Uani 1 1 d .
C14 C 1.1700(3) 0.1971(3) 0.3030(2) 0.0230(7) Uani 1 1 d .
N5 N 0.9570(3) 0.2562(3) 0.53435(18) 0.0203(6) Uani 1 1 d .
C20 C 1.0639(3) 0.2252(3) 0.5784(2) 0.0267(8) Uani 1 1 d .
H20 H 1.0987 0.1492 0.5805 0.032 Uiso 1 1 calc R
N4 N 0.6887(3) -0.0755(3) 0.3024(2) 0.0327(8) Uani 1 1 d .
H4 H 0.6789 -0.1110 0.2562 0.039 Uiso 1 1 calc R
C9 C 1.2064(3) 0.1035(3) 0.3496(2) 0.0191(6) Uani 1 1 d .
C11 C 1.3972(4) 0.1082(4) 0.2953(3) 0.0308(8) Uani 1 1 d .
H11 H 1.4773 0.0786 0.2927 0.037 Uiso 1 1 calc R
C7 C 0.5331(4) 0.3864(3) 0.4008(2) 0.0260(7) Uani 1 1 d .
C13 C 1.2430(4) 0.2483(4) 0.2502(3) 0.0304(8) Uani 1 1 d .
H13 H 1.2152 0.3119 0.2173 0.036 Uiso 1 1 calc R
C12 C 1.3588(4) 0.2015(4) 0.2479(3) 0.0316(8) Uani 1 1 d .
H12 H 1.4126 0.2343 0.2132 0.038 Uiso 1 1 calc R
C17 C 0.6671(4) -0.0216(4) 0.4224(2) 0.0301(8) Uani 1 1 d .
H17 H 0.6378 -0.0143 0.4732 0.036 Uiso 1 1 calc R
C10 C 1.3219(3) 0.0563(3) 0.3467(2) 0.0253(7) Uani 1 1 d .
H10 H 1.3485 -0.0089 0.3785 0.030 Uiso 1 1 calc R
C18 C 0.9416(3) 0.3680(3) 0.5483(2) 0.0262(7) Uani 1 1 d .
H18 H 0.8747 0.4133 0.5259 0.031 Uiso 1 1 calc R
C19 C 1.1110(3) 0.3187(3) 0.6177(2) 0.0263(8) Uani 1 1 d .
H19 H 1.1842 0.3215 0.6521 0.032 Uiso 1 1 calc R
C16 C 0.6221(4) -0.0950(4) 0.3648(2) 0.0286(8) Uani 1 1 d .
H16 H 0.5572 -0.1492 0.3673 0.034 Uiso 1 1 calc R
C5 C 0.3317(4) 0.4641(5) 0.3867(3) 0.0461(12) Uani 1 1 d .
H5 H 0.2703 0.5112 0.3595 0.055 Uiso 1 1 calc R
C15 C 0.7713(4) 0.0068(4) 0.3234(2) 0.0281(8) Uani 1 1 d .
H15 H 0.8288 0.0363 0.2899 0.034 Uiso 1 1 calc R
C3 C 0.3902(4) 0.3370(4) 0.4932(3) 0.0399(11) Uani 1 1 d .
H3 H 0.3715 0.2971 0.5397 0.048 Uiso 1 1 calc R
C6 C 0.4469(5) 0.4590(4) 0.3584(3) 0.0432(11) Uani 1 1 d .
H6A H 0.4659 0.5020 0.3131 0.052 Uiso 1 1 calc R
C4 C 0.3046(4) 0.4038(4) 0.4520(3) 0.0446(12) Uani 1 1 d .
H4A H 0.2249 0.4087 0.4689 0.053 Uiso 1 1 calc R
O4 O 1.1189(2) -0.0136(2) 0.44842(16) 0.0260(5) Uani 1 1 d .
C8 C 1.1073(3) 0.0644(3) 0.4004(2) 0.0207(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 172.00(13) .
N3 Cu N1 90.30(12) .
N5 Cu N1 92.66(12) .
N3 Cu N2 92.70(12) .
N5 Cu N2 90.45(12) .
N1 Cu N2 135.04(12) .
N3 Cu O4 84.68(12) 3_756
N5 Cu O4 87.39(11) 3_756
N1 Cu O4 119.31(11) 3_756
N2 Cu O4 105.63(10) 3_756
O5 S2 O6 114.9(2) .
O5 S2 N2 111.39(19) .
O6 S2 N2 110.32(17) .
O5 S2 C14 111.4(2) .
O6 S2 C14 110.70(19) .
N2 S2 C14 96.73(17) .
O3 S1 O2 113.0(2) .
O3 S1 N1 111.68(19) .
O2 S1 N1 111.39(19) .
O3 S1 C7 111.8(2) .
O2 S1 C7 111.5(2) .
N1 S1 C7 96.32(17) .
C8 N2 S2 111.8(2) .
C8 N2 Cu 130.6(2) .
S2 N2 Cu 117.11(16) .
O1 C1 N1 122.8(3) .
O1 C1 C2 132.8(3) .
N1 C1 C2 103.8(3) .
C7 C2 C3 120.7(4) .
C7 C2 C1 115.3(3) .
C3 C2 C1 123.9(4) .
C18 N6 C19 107.5(3) .
C15 N3 C17 105.7(3) .
C15 N3 Cu 129.3(3) .
C17 N3 Cu 124.9(3) .
C1 N1 S1 114.0(2) .
C1 N1 Cu 123.2(2) .
S1 N1 Cu 119.54(17) .
C9 C14 C13 123.2(3) .
C9 C14 S2 108.3(3) .
C13 C14 S2 128.6(3) .
C18 N5 C20 105.7(3) .
C18 N5 Cu 127.8(3) .
C20 N5 Cu 126.2(2) .
C19 C20 N5 109.6(3) .
C15 N4 C16 108.2(3) .
C14 C9 C10 120.3(3) .
C14 C9 C8 111.8(3) .
C10 C9 C8 127.9(3) .
C12 C11 C10 121.9(4) .
C2 C7 C6 121.0(4) .
C2 C7 S1 110.2(3) .
C6 C7 S1 128.6(3) .
C12 C13 C14 116.4(4) .
C11 C12 C13 121.1(4) .
C16 C17 N3 109.5(4) .
C9 C10 C11 117.2(4) .
N5 C18 N6 110.9(3) .
C20 C19 N6 106.3(3) .
C17 C16 N4 105.8(4) .
C4 C5 C6 122.2(4) .
N3 C15 N4 110.8(4) .
C4 C3 C2 119.3(5) .
C5 C6 C7 116.0(4) .
C3 C4 C5 120.7(4) .
C8 O4 Cu 178.6(3) 3_756
O4 C8 N2 124.2(3) .
O4 C8 C9 124.3(3) .
N2 C8 C9 111.1(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N3 1.948(3) .
Cu N5 1.956(3) .
Cu N1 2.060(3) .
Cu N2 2.099(3) .
Cu O4 2.261(3) 3_756
S2 O5 1.426(3) .
S2 O6 1.438(3) .
S2 N2 1.629(3) .
S2 C14 1.746(4) .
S1 O3 1.413(4) .
S1 O2 1.444(4) .
S1 N1 1.643(3) .
S1 C7 1.714(4) .
N2 C8 1.376(4) .
C1 O1 1.073(5) .
C1 N1 1.492(4) .
C1 C2 1.551(4) .
C2 C7 1.367(5) .
C2 C3 1.381(5) .
N6 C18 1.340(5) .
N6 C19 1.368(5) .
N3 C15 1.311(5) .
N3 C17 1.379(5) .
C14 C9 1.369(5) .
C14 C13 1.387(5) .
N5 C18 1.314(5) .
N5 C20 1.380(5) .
C20 C19 1.339(5) .
N4 C15 1.335(5) .
N4 C16 1.361(6) .
C9 C10 1.387(5) .
C9 C8 1.518(5) .
C11 C12 1.378(6) .
C11 C10 1.391(6) .
C7 C6 1.407(6) .
C13 C12 1.387(6) .
C17 C16 1.347(6) .
C5 C4 1.360(8) .
C5 C6 1.400(7) .
C3 C4 1.355(7) .
O4 C8 1.207(4) .
O4 Cu 2.261(3) 3_756
