#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/05/2010540.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_2010540
loop_
_publ_author_name
'Sieroń, Lesław'
'Bukowska-Strzyżewska, Maria'
_publ_section_title
Bis(μ-succinato-O,O':O'',O''')bis[bis(2-amino-1,3-benzothiazole-N³)copper(II)]
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              19
_journal_page_last               21
_journal_paper_doi               10.1107/S0108270199013013
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu2 (C4 H4 O4)2 (C7 H6 N2 S)4]'
_chemical_formula_moiety         'C36 H32 Cu2 N8 O8 S4'
_chemical_formula_structural     '(Cu (C4 H4 O4) (C7 H6 N2 S)2)2'
_chemical_formula_sum            'C36 H32 Cu2 N8 O8 S4'
_chemical_formula_weight         960.08
_chemical_name_systematic
Bis[bis(2-amino-1,3-benzothiazole-N³)(μ-succinato-O,O',O'',O''')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'
_cell_angle_alpha                90
_cell_angle_beta                 102.37(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.239(2)
_cell_length_b                   15.643(3)
_cell_length_c                   13.859(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.27
_cell_measurement_theta_min      4.19
_cell_volume                     1956.5(7)
_computing_cell_refinement       'P3 software'
_computing_data_collection       'P3 software'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1990)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .952
_diffrn_measured_fraction_theta_max .952
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FK60-10 Siemens Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .035
_diffrn_reflns_av_sigmaI/netI    .0427
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3561
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  .848
_exptl_absorpt_correction_T_min  .740
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .13
_refine_diff_density_max         .334
_refine_diff_density_min         -.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          .067
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0290P)²+2.5110P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .090
_reflns_number_gt                2516
_reflns_number_total             3414
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ka1341.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0290P)^2^+2.5110P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0290P)^2^+2.5110P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010540
_cod_database_fobs_code          2010540
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
-1/2+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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu .21597(5) .14174(3) .44318(3) .02887(14) Uani d . 1 . . Cu
S1 .02645(13) .40288(7) .34243(9) .0489(3) Uani d . 1 . . S
O1 .2069(3) .02104(17) .4075(2) .0399(7) Uani d . 1 . . O
O2 -.0109(3) .06109(18) .3208(2) .0461(7) Uani d . 1 . . O
N1 .1651(3) .26506(19) .4161(2) .0318(7) Uani d . 1 . . N
N2 -.0472(4) .2410(3) .2925(3) .0454(10) Uani d . 1 . . N
C1 .0489(4) .2918(2) .3505(3) .0333(9) Uani d . 1 . . C
C2 .1844(5) .4141(3) .4372(3) .0405(10) Uani d . 1 . . C
C3 .2447(6) .4886(3) .4831(4) .0529(13) Uani d . 1 . . C
C4 .3697(6) .4822(3) .5565(4) .0518(12) Uani d . 1 . . C
C5 .4345(5) .4032(3) .5834(3) .0450(11) Uani d . 1 . . C
C6 .3734(5) .3291(3) .5383(3) .0378(10) Uani d . 1 . . C
C7 .2453(4) .3341(2) .4656(3) .0324(9) Uani d . 1 . . C
C8 .0815(4) .0057(2) .3494(3) .0330(9) Uani d . 1 . . C
C9 .0591(4) -.0856(3) .3135(3) .0355(9) Uani d . 1 . . C
S11 .67702(13) .09556(8) .39673(10) .0548(3) Uani d . 1 . . S
O11 .0856(3) .12443(17) .53640(18) .0365(6) Uani d . 1 . . O
O12 .3021(3) .14884(18) .6353(2) .0403(7) Uani d . 1 . . O
N11 .4114(3) .1470(2) .4028(2) .0332(7) Uani d . 1 . . N
N12 .5517(5) .0973(3) .5535(3) .0492(10) Uani d . 1 . . N
C11 .5323(4) .1145(2) .4575(3) .0377(10) Uani d . 1 . . C
C12 .5644(5) .1335(3) .2882(3) .0453(11) Uani d . 1 . . C
C13 .5944(6) .1410(3) .1945(4) .0558(13) Uani d . 1 . . C
C14 .4876(7) .1733(3) .1196(4) .0596(15) Uani d . 1 . . C
C15 .3510(6) .1987(3) .1360(4) .0519(13) Uani d . 1 . . C
C16 .3191(5) .1913(3) .2280(3) .0408(10) Uani d . 1 . . C
C17 .4249(5) .1591(2) .3050(3) .0389(10) Uani d . 1 . . C
C18 .1670(4) .1302(2) .6214(3) .0307(8) Uani d . 1 . . C
C19 .1000(5) .1146(3) .7098(3) .0360(9) Uani d . 1 . . C
H3 .201(6) .534(4) .469(4) .09(2) Uiso d . 1 . . H
H4 .408(4) .528(3) .586(3) .043(12) Uiso d . 1 . . H
H5 .516(5) .402(3) .632(3) .053(14) Uiso d . 1 . . H
H6 .416(4) .278(2) .553(3) .030(10) Uiso d . 1 . . H
H13 .689(6) .121(3) .188(4) .071(16) Uiso d . 1 . . H
H14 .508(5) .179(3) .059(4) .067(15) Uiso d . 1 . . H
H15 .284(5) .218(3) .090(4) .057(16) Uiso d . 1 . . H
H16 .229(4) .207(2) .238(3) .025(10) Uiso d . 1 . . H
H21 -.041(5) .188(3) .301(4) .057(15) Uiso d . 1 . . H
H22 -.108(5) .264(3) .250(3) .040(13) Uiso d . 1 . . H
H81 .120(4) -.123(2) .364(3) .033(10) Uiso d . 1 . . H
H82 .096(4) -.084(2) .253(3) .037(11) Uiso d . 1 . . H
H121 .477(6) .100(3) .579(3) .056(15) Uiso d . 1 . . H
H122 .620(6) .067(3) .581(4) .061(16) Uiso d . 1 . . H
H191 .163(4) .079(2) .746(3) .019(9) Uiso d . 1 . . H
H192 .115(5) .166(3) .745(3) .049(13) Uiso d . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -3 1
1 0 5
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
_geom_angle_publ_flag
O1 Cu O2 . 53.45(10) y
O1 Cu O11 . 91.98(11) y
O1 Cu O12 . 106.69(11) y
O1 Cu N1 . 152.89(12) y
O1 Cu N11 . 87.75(12) y
O2 Cu O11 . 81.17(10) y
O2 Cu O12 . 133.15(9) y
O2 Cu N1 . 102.25(11) y
O2 Cu N11 . 117.82(11) y
O11 Cu O12 . 55.36(9) y
O11 Cu N1 . 95.97(12) y
O11 Cu N11 . 154.90(12) y
O12 Cu N1 . 99.11(11) y
O12 Cu N11 . 100.77(11) y
N1 Cu N11 . 95.60(13) y
C1 S1 C2 . 89.04(19) y
C8 O1 Cu . 108.9(2) ?
C8 O2 Cu . 74.6(2) ?
C1 N1 C7 . 111.1(3) y
C1 N1 Cu . 124.0(3) ?
C7 N1 Cu . 124.9(2) ?
C1 N2 H21 . 119(3) ?
C1 N2 H22 . 117(3) ?
H21 N2 H22 . 124(5) ?
N1 C1 N2 . 124.7(4) y
N1 C1 S1 . 115.3(3) y
N2 C1 S1 . 120.0(3) y
C3 C2 C7 . 121.8(4) ?
C3 C2 S1 . 128.2(4) y
C7 C2 S1 . 110.1(3) y
C4 C3 C2 . 118.2(5) ?
C4 C3 H3 . 122(4) ?
C2 C3 H3 . 120(4) ?
C3 C4 C5 . 120.7(5) ?
C3 C4 H4 . 119(3) ?
C5 C4 H4 . 120(3) ?
C6 C5 C4 . 121.0(4) ?
C6 C5 H5 . 121(3) ?
C4 C5 H5 . 117(3) ?
C5 C6 C7 . 119.1(4) ?
C5 C6 H6 . 122(2) ?
C7 C6 H6 . 119(2) ?
C6 C7 C2 . 119.2(4) ?
C6 C7 N1 . 126.3(4) y
C2 C7 N1 . 114.5(3) y
O1 C8 O2 . 123.0(4) y
O2 C8 C9 . 121.8(4) ?
O1 C8 C9 . 115.1(3) ?
C19 C9 C8 3_556 114.4(3) ?
C19 C9 H81 3_556 111(2) ?
C8 C9 H81 . 108(2) ?
C19 C9 H82 3_556 109(2) ?
C8 C9 H82 . 102(2) ?
H81 C9 H82 . 112(3) ?
C11 S11 C12 . 88.9(2) y
C18 O11 Cu . 106.1(2) ?
C18 O12 Cu . 76.0(2) ?
C11 N11 C17 . 111.8(3) y
C11 N11 Cu . 122.0(3) ?
C17 N11 Cu . 123.2(3) ?
C11 N12 H121 . 118(3) ?
C11 N12 H122 . 121(4) ?
H121 N12 H122 . 117(5) ?
N11 C11 N12 . 124.9(4) y
N11 C11 S11 . 115.5(3) y
N12 C11 S11 . 119.6(3) y
C13 C12 C17 . 120.1(5) ?
C13 C12 S11 . 129.4(4) y
C17 C12 S11 . 110.6(3) y
C14 C13 C12 . 119.0(5) ?
C14 C13 H13 . 125(3) ?
C12 C13 H13 . 116(3) ?
C13 C14 C15 . 121.1(5) ?
C13 C14 H14 . 119(3) ?
C15 C14 H14 . 120(3) ?
C16 C15 C14 . 120.7(5) ?
C16 C15 H15 . 118(3) ?
C14 C15 H15 . 122(3) ?
C15 C16 C17 . 119.5(4) ?
C15 C16 H16 . 120(2) ?
C17 C16 H16 . 120(2) ?
C16 C17 N11 . 127.2(4) ?
C16 C17 C12 . 119.7(4) ?
N11 C17 C12 . 113.2(4) y
O11 C18 O12 . 122.4(3) y
O12 C18 C19 . 118.8(3) ?
O11 C18 C19 . 118.8(3) ?
C9 C19 C18 3_556 115.3(3) ?
C9 C19 H191 3_556 115(2) ?
C18 C19 H191 . 103(2) ?
C9 C19 H192 3_556 113(3) ?
C18 C19 H192 . 104(3) ?
H191 C19 H192 . 105(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
Cu O1 . 1.949(3) y
Cu O2 . 2.709(3) y
Cu O11 . 1.965(3) y
Cu O12 . 2.613(3) y
Cu N1 . 2.002(3) y
Cu N11 . 2.004(3) y
O1 C8 . 1.284(5) y
O2 C8 . 1.221(4) y
S1 C1 . 1.751(4) y
S1 C2 . 1.750(4) y
N1 C1 . 1.317(5) y
N1 C7 . 1.403(5) y
N2 C1 . 1.327(5) y
N2 H21 . .84(5) ?
N2 H22 . .81(4) ?
C2 C3 . 1.385(6) ?
C2 C7 . 1.394(5) ?
C3 C4 . 1.370(7) ?
C3 H3 . .82(6) ?
C4 C5 . 1.389(7) ?
C4 H4 . .86(4) ?
C5 C6 . 1.379(6) ?
C5 H5 . .89(4) ?
C6 C7 . 1.383(5) ?
C6 H6 . .90(4) ?
C8 C9 . 1.512(5) ?
C9 C19 3_556 1.506(5) ?
C9 H81 . .98(4) ?
C9 H82 . .98(4) ?
O11 C18 . 1.258(4) y
O12 C18 . 1.255(4) y
S11 C11 . 1.751(4) y
S11 C12 . 1.740(5) y
N11 C11 . 1.310(5) y
N11 C17 . 1.400(5) y
N12 C11 . 1.331(6) y
N12 H121 . .84(5) ?
N12 H122 . .82(5) ?
C12 C13 . 1.390(6) ?
C12 C17 . 1.416(6) ?
C13 C14 . 1.366(8) ?
C13 H13 . .95(5) ?
C14 C15 . 1.388(7) ?
C14 H14 . .91(5) ?
C15 C16 . 1.374(6) ?
C15 H15 . .85(5) ?
C16 C17 . 1.378(6) ?
C16 H16 . .90(4) ?
C18 C19 . 1.506(5) ?
C19 C9 3_556 1.506(5) ?
C19 H191 . .88(3) ?
C19 H192 . .94(4) ?
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
N2 H21 O2 . .84(5) 2.01(5) 2.852(5) 176(5) yes
N2 H22 O12 4_565 .81(4) 2.12(4) 2.890(5) 159(5) yes
N12 H121 O12 . .84(5) 2.09(5) 2.894(5) 161(5) yes
N12 H122 O1 3_656 .82(5) 2.09(5) 2.859(5) 157(5) yes
C14 H14 Cg 4_665 .91(5) 2.69 3.563 162 yes
