#------------------------------------------------------------------------------
#$Date: 2017-05-30 17:58:23 +0300 (Tue, 30 May 2017) $
#$Revision: 197043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/32/2013236.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_2013236
loop_
_publ_author_name
'Vančo, Ján'
'Švajlenová, Oľga'
'Marek, Jaromír'
_publ_section_title
;Dipotassium
 di-μ-isothiocyanato-κ⁴N:S-bis[(N-salicylidene-<small>DL</small>-valinato-κ³O,N,O')cuprate(II)]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m190
_journal_page_last               m192
_journal_paper_doi               10.1107/S0108270103006760
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         '2K 1+, 2C13 H13 Cu N2 O3 S 1+'
_chemical_formula_sum            'C13 H13 Cu K N2 O3 S'
_chemical_formula_weight         379.5
_chemical_melting_point          510
_chemical_name_systematic
;
Dipotassium Bis[(μ-isothiocyanato-N,S)
(N-salicylidene-DL-valinato-O,N,O')cuprate(II)]
;
_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                76.128(8)
_cell_angle_beta                 72.381(9)
_cell_angle_gamma                69.917(8)
_cell_formula_units_Z            2
_cell_length_a                   8.4753(8)
_cell_length_b                   9.5364(8)
_cell_length_c                   10.1210(11)
_cell_measurement_reflns_used    1760
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.89
_cell_volume                     723.76(13)
_computing_cell_refinement       'CrysRed (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_reduction        CrysRed
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 1996)'
_computing_publication_material
;
SHELXL-97, PARST (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.3
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Kuma KM-4-Plus CCD'
_diffrn_measurement_method       'rotation method, ω--scan'
_diffrn_radiation_monochromator  'Enhance (Oxford Diffraction)'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4202
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.823
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0304
_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)+(0.075P)²+1.75P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                2335
_reflns_number_total             2479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av1132.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (50 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (50
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (146 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2017-05-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C26 H26 Cu2 K2 N4 O6 S2'
_cod_original_formula_weight         759.0
_cod_original_formula_units_Z            1
_cod_original_cell_volume        723.76(12)
_cod_database_code               2013236
_cod_database_fobs_code          2013236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.32825(4) 0.45525(4) 0.41296(4) 0.01254(17) Uani d . 1 . . Cu
K 0.12073(9) 0.17080(8) 0.43660(8) 0.0181(2) Uani d . 1 . . K
S -0.12495(11) 0.50485(10) 0.78906(9) 0.0194(2) Uani d . 1 . . S
O4 0.2126(3) 0.6614(3) 0.4483(2) 0.0160(5) Uani d . 1 . . O
O5 0.4450(3) 0.2515(3) 0.3862(3) 0.0176(5) Uani d . 1 . . O
N1 0.1572(3) 0.3884(3) 0.5766(3) 0.0158(6) Uani d . 1 . . N
O10 0.2324(3) 0.8947(3) 0.3921(3) 0.0195(5) Uani d . 1 . . O
N11 0.5134(3) 0.5361(3) 0.2967(3) 0.0119(5) Uani d . 1 . . N
C1 0.6663(4) 0.4535(4) 0.2458(3) 0.0132(6) Uani d . 1 . . C
H1 0.7536 0.5029 0.2036 0.011(9) Uiso calc R 1 . . H
C2 0.7169(4) 0.2933(4) 0.2471(3) 0.0125(6) Uani d . 1 . . C
C3 0.6061(4) 0.2007(4) 0.3159(3) 0.0136(6) Uani d . 1 . . C
C4 0.6756(4) 0.0447(4) 0.3091(4) 0.0171(7) Uani d . 1 . . C
H4 0.6049 -0.0200 0.3550 0.020(5) Uiso calc R 1 . . H
C5 0.8434(4) -0.0161(4) 0.2375(4) 0.0182(7) Uani d . 1 . . C
H5 0.8863 -0.1217 0.2345 0.020(5) Uiso calc R 1 . . H
C6 0.9515(4) 0.0753(4) 0.1693(4) 0.0190(7) Uani d . 1 . . C
H6 1.0672 0.0329 0.1201 0.020(5) Uiso calc R 1 . . H
C7 0.8873(4) 0.2273(4) 0.1749(4) 0.0170(7) Uani d . 1 . . C
H7 0.9602 0.2899 0.1285 0.020(5) Uiso calc R 1 . . H
C8 0.2932(4) 0.7593(4) 0.3832(3) 0.0139(7) Uani d . 1 . . C
C9 0.4761(4) 0.7006(4) 0.2892(3) 0.0125(6) Uani d . 1 . . C
H9 0.5613 0.7176 0.3293 0.020 Uiso calc . 1 . . H
C10 0.4862(4) 0.7923(4) 0.1400(3) 0.0151(7) Uani d . 1 . . C
H10 0.4341 0.9011 0.1519 0.020 Uiso calc . 1 . . H
C11 0.3783(5) 0.7592(4) 0.0611(4) 0.0234(8) Uani d . 1 . . C
H11A 0.3731 0.8316 -0.0256 0.031(7) Uiso calc R 1 . . H
H11B 0.2609 0.7684 0.1201 0.031(7) Uiso calc R 1 . . H
H11C 0.4318 0.6564 0.0382 0.031(7) Uiso calc R 1 . . H
C12 0.6704(5) 0.7757(4) 0.0509(4) 0.0235(8) Uani d . 1 . . C
H12A 0.7203 0.6749 0.0231 0.032(7) Uiso calc R 1 . . H
H12B 0.7406 0.7890 0.1055 0.032(7) Uiso calc R 1 . . H
H12C 0.6687 0.8525 -0.0330 0.032(7) Uiso calc R 1 . . H
C13 0.0398(4) 0.4373(3) 0.6654(3) 0.0128(7) Uani d . 1 . . C
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'
K K 0.2009 0.2494 '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'
S S 0.1246 0.1234 '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
O5 Cu N11 . . 96.19(11) yes
O5 Cu O4 . . 177.31(10) yes
N11 Cu O4 . . 84.05(10) yes
O5 Cu N1 . . 90.14(11) yes
N11 Cu N1 . . 162.93(12) yes
O4 Cu N1 . . 88.90(11) yes
O5 Cu S . 2_566 91.61(8) no
N11 Cu S . 2_566 101.21(8) no
O4 Cu S . 2_566 90.97(7) no
N1 Cu S . 2_566 94.41(8) no
O5 Cu K . . 54.57(7) no
N11 Cu K . . 141.81(8) no
O4 Cu K . . 126.38(7) no
N1 Cu K . . 53.26(8) no
S Cu K 2_566 . 60.82(2) no
O10 K O4 1_545 2_566 129.32(8) no
O10 K N1 1_545 . 145.14(8) no
O4 K N1 2_566 . 73.68(7) no
O10 K O5 1_545 . 102.93(7) no
O4 K O5 2_566 . 126.84(7) no
N1 K O5 . . 55.58(7) no
O10 K O10 1_545 2_566 87.10(7) no
O4 K O10 2_566 2_566 43.17(6) no
N1 K O10 . 2_566 105.31(7) no
O5 K O10 . 2_566 157.55(7) no
O10 K C5 1_545 2_656 83.89(8) no
O4 K C5 2_566 2_656 87.75(8) no
N1 K C5 . 2_656 69.90(8) no
O5 K C5 . 2_656 88.88(8) no
O10 K C5 2_566 2_656 72.06(8) no
O10 K C8 1_545 2_566 108.50(8) no
O4 K C8 2_566 2_566 21.72(8) no
N1 K C8 . 2_566 88.51(8) no
O5 K C8 . 2_566 144.08(8) no
O10 K C8 2_566 2_566 21.56(7) no
C5 K C8 2_656 2_566 77.79(8) no
O10 K S 1_545 2_566 130.57(6) no
O4 K S 2_566 2_566 82.90(5) no
N1 K S . 2_566 70.69(6) no
O5 K S . 2_566 67.35(5) no
O10 K S 2_566 2_566 120.82(5) no
C5 K S 2_656 2_566 140.55(7) no
C8 K S 2_566 2_566 102.85(6) no
O10 K C4 1_545 2_656 71.63(8) no
O4 K C4 2_566 2_656 111.16(8) no
N1 K C4 . 2_656 75.46(8) no
O5 K C4 . 2_656 72.89(8) no
O10 K C4 2_566 2_656 91.85(7) no
C5 K C4 2_656 2_656 23.58(8) no
C8 K C4 2_566 2_656 100.81(8) no
S K C4 2_566 2_656 137.72(6) no
O10 K C13 1_545 2_566 153.06(8) no
O4 K C13 2_566 2_566 57.15(7) no
N1 K C13 . 2_566 58.47(8) no
O5 K C13 . 2_566 81.56(7) no
O10 K C13 2_566 2_566 98.66(7) no
C5 K C13 2_656 2_566 122.96(8) no
C8 K C13 2_566 2_566 78.33(8) no
S K C13 2_566 2_566 27.15(5) no
C4 K C13 2_656 2_566 133.91(8) no
O10 K Cu 1_545 . 134.21(6) no
O4 K Cu 2_566 . 96.16(5) no
N1 K Cu . . 32.94(6) no
O5 K Cu . . 31.36(5) no
O10 K Cu 2_566 . 135.82(5) no
C5 K Cu 2_656 . 94.26(6) no
C8 K Cu 2_566 . 115.80(6) no
S K Cu 2_566 . 49.262(19) no
C4 K Cu 2_656 . 88.84(6) no
C13 K Cu 2_566 . 53.32(5) no
O10 K K 1_545 2_556 49.08(6) no
O4 K K 2_566 2_556 80.74(5) no
N1 K K . 2_556 134.89(6) no
O5 K K . 2_556 146.84(6) no
O10 K K 2_566 2_556 38.02(4) no
C5 K K 2_656 2_556 72.62(6) no
C8 K K 2_566 2_556 59.47(6) no
S K K 2_566 2_556 142.07(3) no
C4 K K 2_656 2_556 80.21(6) no
C13 K K 2_566 2_556 131.58(6) no
Cu K K . 2_556 166.55(3) no
C13 S K . 2_566 81.25(11) no
C8 O4 Cu . . 116.7(2) no
C8 O4 K . 2_566 105.04(19) no
Cu O4 K . 2_566 136.82(11) no
C3 O5 Cu . . 125.5(2) no
C3 O5 K . . 135.2(2) no
Cu O5 K . . 94.07(9) no
C13 N1 Cu . . 140.3(3) yes
C13 N1 K . . 116.8(2) no
Cu N1 K . . 93.79(10) no
C8 O10 K . 1_565 173.1(2) no
C8 O10 K . 2_566 87.74(19) no
K O10 K 1_565 2_566 92.90(7) no
C1 N11 C9 . . 121.1(3) no
C1 N11 Cu . . 123.6(2) yes
C9 N11 Cu . . 114.6(2) no
N11 C1 C2 . . 125.8(3) yes
N11 C1 H1 . . 117.1 no
C2 C1 H1 . . 117.1 no
C7 C2 C3 . . 119.4(3) no
C7 C2 C1 . . 116.4(3) no
C3 C2 C1 . . 124.2(3) no
O5 C3 C4 . . 118.5(3) no
O5 C3 C2 . . 124.1(3) no
C4 C3 C2 . . 117.4(3) no
C5 C4 C3 . . 121.6(3) no
C5 C4 K . 2_656 75.6(2) no
C3 C4 K . 2_656 116.5(2) no
C5 C4 H4 . . 119.2 no
C3 C4 H4 . . 119.2 no
K C4 H4 2_656 . 78.3 no
C4 C5 C6 . . 120.9(3) no
C4 C5 K . 2_656 80.8(2) no
C6 C5 K . 2_656 113.7(2) no
C4 C5 H5 . . 119.6 no
C6 C5 H5 . . 119.6 no
K C5 H5 2_656 . 75.8 no
C7 C6 C5 . . 118.7(3) no
C7 C6 H6 . . 120.6 no
C5 C6 H6 . . 120.6 no
C6 C7 C2 . . 122.0(3) no
C6 C7 H7 . . 119.0 no
C2 C7 H7 . . 119.0 no
O10 C8 O4 . . 123.5(3) no
O10 C8 C9 . . 119.5(3) no
O4 C8 C9 . . 117.0(3) no
O10 C8 K . 2_566 70.70(18) no
O4 C8 K . 2_566 53.24(15) no
C9 C8 K . 2_566 167.7(2) no
N11 C9 C8 . . 107.6(2) no
N11 C9 C10 . . 115.1(3) yes
C8 C9 C10 . . 109.5(3) no
N11 C9 H9 . . 108.1 no
C8 C9 H9 . . 108.1 no
C10 C9 H9 . . 108.1 no
C12 C10 C11 . . 110.3(3) no
C12 C10 C9 . . 113.8(3) no
C11 C10 C9 . . 112.7(3) no
C12 C10 H10 . . 106.5 no
C11 C10 H10 . . 106.5 no
C9 C10 H10 . . 106.5 no
C10 C11 H11A . . 109.5 no
C10 C11 H11B . . 109.5 no
H11A C11 H11B . . 109.5 no
C10 C11 H11C . . 109.5 no
H11A C11 H11C . . 109.5 no
H11B C11 H11C . . 109.5 no
C10 C12 H12A . . 109.5 no
C10 C12 H12B . . 109.5 no
H12A C12 H12B . . 109.5 no
C10 C12 H12C . . 109.5 no
H12A C12 H12C . . 109.5 no
H12B C12 H12C . . 109.5 no
N1 C13 S . . 179.6(3) yes
N1 C13 K . 2_566 108.5(2) no
S C13 K . 2_566 71.61(11) no
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 O5 . 1.897(2) yes
Cu N11 . 1.929(3) yes
Cu O4 . 1.938(2) yes
Cu N1 . 1.982(3) yes
Cu S 2_566 2.9332(10) no
Cu N11 2_666 3.608(3) no
Cu Cu 2_666 4.2238(8) no
Cu Cu 2_566 5.1300(9) no
Cu K . 3.6359(8) no
K O10 1_545 2.575(2) no
K O4 2_566 2.774(2) no
K N1 . 2.920(3) yes
K O5 . 2.970(2) yes
K O10 2_566 3.159(3) no
K C5 2_656 3.333(4) no
K C8 2_566 3.344(3) no
K S 2_566 3.3800(12) no
K C4 2_656 3.398(3) no
K C13 2_566 3.520(3) no
K K 2_556 4.1750(14) no
S C13 . 1.625(3) yes
S K 2_566 3.3800(12) no
O4 C8 . 1.281(4) no
O4 K 2_566 2.774(2) no
O5 C3 . 1.314(4) no
N1 C13 . 1.164(4) yes
O10 C8 . 1.230(4) no
O10 K 1_565 2.575(2) no
O10 K 2_566 3.159(3) no
N11 C1 . 1.286(4) yes
N11 C9 . 1.478(4) no
C1 C2 . 1.436(5) no
C1 H1 . 0.9500 no
C2 C7 . 1.405(5) no
C2 C3 . 1.423(5) no
C3 C4 . 1.410(5) no
C4 C5 . 1.377(5) no
C4 K 2_656 3.398(3) no
C4 H4 . 0.9500 no
C5 C6 . 1.398(5) no
C5 K 2_656 3.333(4) no
C5 H5 . 0.9500 no
C6 C7 . 1.371(5) no
C6 H6 . 0.9500 no
C7 H7 . 0.9500 no
C8 C9 . 1.545(4) no
C8 K 2_566 3.344(3) no
C9 C10 . 1.546(4) no
C9 H9 . 1.0000 no
C10 C12 . 1.524(5) no
C10 C11 . 1.527(5) no
C10 H10 . 1.0000 no
C11 H11A . 0.9800 no
C11 H11B . 0.9800 no
C11 H11C . 0.9800 no
C12 H12A . 0.9800 no
C12 H12B . 0.9800 no
C12 H12C . 0.9800 no
C13 K 2_566 3.520(3) no
