#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:33:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180342 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/11/7201172.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_7201172
loop_
_publ_author_name
'Balasubramanian, Vimalkumar'
'Ezhevskaya, Maria'
'Moons, Hans'
'Neuburger, Markus'
'Cristescu, Carol'
'Van Doorslaer, Sabine'
'Palivan, Cornelia'
_publ_section_title
;
 Structural characterization of a highly active superoxide-dismutase
 mimic
;
_journal_issue                   31
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              6778
_journal_page_last               6787
_journal_paper_doi               10.1039/b905593b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C20 H16 Cl2 Cu2 N10 O6, 4(C2 H6 O S)'
_chemical_formula_sum            'C28 H40 Cl2 Cu2 N10 O10 S4'
_chemical_formula_weight         1002.95
_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
_audit_creation_date             09-02-10
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                111.339(2)
_cell_angle_beta                 97.147(2)
_cell_angle_gamma                99.073(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2044(5)
_cell_length_b                   10.5939(6)
_cell_length_c                   12.6014(7)
_cell_measurement_reflns_used    1516
_cell_measurement_temperature    123
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     987.54(10)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6570
_diffrn_reflns_theta_full        25.001
_diffrn_reflns_theta_max         26.597
_diffrn_reflns_theta_min         2.163
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2607
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000269
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.262 0.108 0.139
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0623
_refine_ls_wR_factor_gt          0.0377
_refine_ls_wR_factor_ref         0.0365
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2725
_reflns_number_total             3974
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.31
_oxford_diffrn_Wilson_scale      55.47
_oxford_refine_ls_r_factor_ref   0.0387
_oxford_refine_ls_scale          0.1365(2)
_oxford_reflns_number_all        3950
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            b905593b.txt
_cod_data_source_block           cul1_123k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7201172
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Cu1 Cu 0.69298(6) 0.45585(5) 0.48457(4) 0.0156 1.0000 Uani . . . . . . .
Cl1 Cl 0.60580(11) 0.65523(9) 0.49221(8) 0.0175 1.0000 Uani . . . . . . .
S1 S 0.43496(14) 0.16161(12) -0.22550(9) 0.0291 1.0000 Uani D . . . . . .
S2 S 1.10638(13) -0.02127(11) 0.24537(9) 0.0241 1.0000 Uani D . . . . . .
O1 O 0.7730(3) 0.5233(3) 0.6476(2) 0.0188 1.0000 Uani . . . . . . .
O2 O 0.7733(3) 0.1048(3) 0.0978(2) 0.0228 1.0000 Uani . . . . . . .
O3 O 0.3692(3) 0.3414(3) 0.0568(2) 0.0260 1.0000 Uani . . . . . . .
O4 O 0.5215(4) 0.0901(3) -0.1581(3) 0.0334 1.0000 Uani . . . . . . .
O5 O 0.9792(4) 0.0352(3) 0.3169(2) 0.0259 1.0000 Uani . . . . . . .
N1 N 0.8464(4) 0.3277(3) 0.4535(3) 0.0160 1.0000 Uani D . . . . . .
N2 N 0.8299(4) 0.2459(3) 0.3366(3) 0.0180 1.0000 Uani D . . . . . .
N3 N 0.5659(4) 0.2173(3) 0.0764(3) 0.0199 1.0000 Uani D . . . . . .
N4 N 0.5036(4) 0.3817(3) 0.2381(3) 0.0181 1.0000 Uani D . . . . . .
N5 N 0.6220(4) 0.3571(3) 0.3120(3) 0.0163 1.0000 Uani D . . . . . .
C1 C 0.9001(4) 0.4948(4) 0.7028(3) 0.0161 1.0000 Uani D . . . . . .
C2 C 0.9488(4) 0.5683(4) 0.8249(3) 0.0162 1.0000 Uani D . . . . . .
C3 C 1.0773(4) 0.5423(3) 0.8894(3) 0.0172 1.0000 Uani D . . . . . .
C4 C 1.1658(4) 0.4416(4) 0.8368(3) 0.0190 1.0000 Uani D . . . . . .
C5 C 1.1217(4) 0.3679(4) 0.7184(3) 0.0212 1.0000 Uani D . . . . . .
C6 C 0.9904(4) 0.3925(4) 0.6496(3) 0.0160 1.0000 Uani D . . . . . .
C7 C 0.9588(4) 0.3130(4) 0.5269(3) 0.0163 1.0000 Uani D . . . . . .
C8 C 0.7095(5) 0.2665(4) 0.2666(3) 0.0170 1.0000 Uani D . . . . . .
C9 C 0.6879(4) 0.1857(4) 0.1390(3) 0.0166 1.0000 Uani D . . . . . .
C10 C 0.4719(5) 0.3169(4) 0.1207(3) 0.0196 1.0000 Uani D . . . . . .
C11 C 0.5938(7) 0.3001(6) -0.2175(5) 0.0474 1.0000 Uani D . . . . . .
C12 C 0.4176(7) 0.0567(6) -0.3713(4) 0.0403 1.0000 Uani D . . . . . .
C13 C 0.9889(6) -0.1351(4) 0.1049(4) 0.0299 1.0000 Uani D . . . . . .
C14 C 1.1997(5) 0.1130(5) 0.2051(4) 0.0269 1.0000 Uani D . . . . . .
H2 H 0.8782 0.1759 0.3137 0.0244 1.0000 Uiso DR . . . . . .
H3 H 0.5476 0.1737 0.0008 0.0214 1.0000 Uiso DR . . . . . .
H4 H 0.4328 0.4284 0.2693 0.0212 1.0000 Uiso DR . . . . . .
H21 H 0.8918 0.6362 0.8621 0.0194 1.0000 Uiso DR . . . . . .
H31 H 1.1060 0.5931 0.9703 0.0194 1.0000 Uiso DR . . . . . .
H41 H 1.2538 0.4254 0.8810 0.0243 1.0000 Uiso DR . . . . . .
H51 H 1.1792 0.2975 0.6817 0.0259 1.0000 Uiso DR . . . . . .
H71 H 1.0228 0.2459 0.4976 0.0205 1.0000 Uiso DR . . . . . .
H111 H 0.6913 0.2638 -0.2376 0.0691 1.0000 Uiso DR . . . . . .
H112 H 0.5507 0.3371 -0.2724 0.0691 1.0000 Uiso DR . . . . . .
H113 H 0.6182 0.3701 -0.1396 0.0691 1.0000 Uiso DR . . . . . .
H121 H 0.3319 -0.0250 -0.3900 0.0632 1.0000 Uiso DR . . . . . .
H122 H 0.3889 0.1064 -0.4189 0.0630 1.0000 Uiso DR . . . . . .
H123 H 0.5234 0.0317 -0.3826 0.0625 1.0000 Uiso DR . . . . . .
H131 H 0.9109 -0.0891 0.0796 0.0411 1.0000 Uiso DR . . . . . .
H132 H 0.9305 -0.2172 0.1096 0.0410 1.0000 Uiso DR . . . . . .
H133 H 1.0667 -0.1565 0.0533 0.0407 1.0000 Uiso DR . . . . . .
H141 H 1.2754 0.0787 0.1543 0.0434 1.0000 Uiso DR . . . . . .
H142 H 1.2593 0.1916 0.2744 0.0430 1.0000 Uiso DR . . . . . .
H143 H 1.1132 0.1400 0.1659 0.0427 1.0000 Uiso DR . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 2_666 Cu1 . Cl1 . 91.40(3) yes
Cl1 2_666 Cu1 . O1 . 90.49(8) yes
Cl1 . Cu1 . O1 . 94.31(8) yes
Cl1 2_666 Cu1 . N1 . 113.64(9) yes
Cl1 . Cu1 . N1 . 154.16(9) yes
O1 . Cu1 . N1 . 91.90(11) yes
Cl1 2_666 Cu1 . N5 . 89.48(9) yes
Cl1 . Cu1 . N5 . 95.03(9) yes
O1 . Cu1 . N5 . 170.66(12) yes
N1 . Cu1 . N5 . 79.57(12) yes
Cu1 2_666 Cl1 . Cu1 . 88.60(3) yes
O4 . S1 . C11 . 104.8(2) yes
O4 . S1 . C12 . 105.4(2) yes
C11 . S1 . C12 . 97.8(3) yes
O5 . S2 . C13 . 106.33(19) yes
O5 . S2 . C14 . 106.21(18) yes
C13 . S2 . C14 . 97.1(2) yes
Cu1 . O1 . C1 . 127.7(2) yes
Cu1 . N1 . N2 . 113.8(2) yes
Cu1 . N1 . C7 . 128.4(2) yes
N2 . N1 . C7 . 117.8(3) yes
N1 . N2 . C8 . 114.1(3) yes
N1 . N2 . H2 . 121.7 no
C8 . N2 . H2 . 123.0 no
C9 . N3 . C10 . 126.3(3) yes
C9 . N3 . H3 . 116.6 no
C10 . N3 . H3 . 117.1 no
N5 . N4 . C10 . 124.3(3) yes
N5 . N4 . H4 . 116.8 no
C10 . N4 . H4 . 117.7 no
N4 . N5 . Cu1 . 128.0(2) yes
N4 . N5 . C8 . 118.2(3) yes
Cu1 . N5 . C8 . 113.5(2) yes
O1 . C1 . C2 . 118.1(3) yes
O1 . C1 . C6 . 124.9(3) yes
C2 . C1 . C6 . 117.0(3) yes
C1 . C2 . C3 . 121.7(3) yes
C1 . C2 . H21 . 118.8 no
C3 . C2 . H21 . 119.4 no
C2 . C3 . C4 . 121.1(3) yes
C2 . C3 . H31 . 119.4 no
C4 . C3 . H31 . 119.5 no
C3 . C4 . C5 . 118.7(3) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 120.6 no
C4 . C5 . C6 . 121.5(3) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 118.9 no
C1 . C6 . C5 . 119.9(3) yes
C1 . C6 . C7 . 123.3(3) yes
C5 . C6 . C7 . 116.7(3) yes
C6 . C7 . N1 . 123.4(3) yes
C6 . C7 . H71 . 118.7 no
N1 . C7 . H71 . 117.9 no
N2 . C8 . N5 . 119.0(3) yes
N2 . C8 . C9 . 117.3(3) yes
N5 . C8 . C9 . 123.7(3) yes
C8 . C9 . N3 . 112.2(3) yes
C8 . C9 . O2 . 123.0(3) yes
N3 . C9 . O2 . 124.7(3) yes
N3 . C10 . N4 . 115.2(3) yes
N3 . C10 . O3 . 121.3(3) yes
N4 . C10 . O3 . 123.5(3) yes
S1 . C11 . H111 . 108.1 no
S1 . C11 . H112 . 107.6 no
H111 . C11 . H112 . 110.8 no
S1 . C11 . H113 . 108.4 no
H111 . C11 . H113 . 111.5 no
H112 . C11 . H113 . 110.2 no
S1 . C12 . H121 . 107.9 no
S1 . C12 . H122 . 109.8 no
H121 . C12 . H122 . 110.7 no
S1 . C12 . H123 . 108.9 no
H121 . C12 . H123 . 109.9 no
H122 . C12 . H123 . 109.7 no
S2 . C13 . H131 . 108.6 no
S2 . C13 . H132 . 109.0 no
H131 . C13 . H132 . 110.2 no
S2 . C13 . H133 . 107.9 no
H131 . C13 . H133 . 110.5 no
H132 . C13 . H133 . 110.6 no
S2 . C14 . H141 . 108.8 no
S2 . C14 . H142 . 108.9 no
H141 . C14 . H142 . 110.9 no
S2 . C14 . H143 . 108.9 no
H141 . C14 . H143 . 110.1 no
H142 . C14 . H143 . 109.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . Cl1 2_666 2.6454(10) yes
Cu1 . Cl1 . 2.3083(10) yes
Cu1 . O1 . 1.901(3) yes
Cu1 . N1 . 1.963(3) yes
Cu1 . N5 . 2.000(3) yes
S1 . O4 . 1.512(3) yes
S1 . C11 . 1.765(5) yes
S1 . C12 . 1.741(5) yes
S2 . O5 . 1.516(3) yes
S2 . C13 . 1.781(4) yes
S2 . C14 . 1.774(4) yes
O1 . C1 . 1.317(4) yes
O2 . C9 . 1.205(4) yes
O3 . C10 . 1.216(4) yes
N1 . N2 . 1.386(4) yes
N1 . C7 . 1.292(5) yes
N2 . C8 . 1.339(5) yes
N2 . H2 . 0.869 no
N3 . C9 . 1.356(5) yes
N3 . C10 . 1.398(5) yes
N3 . H3 . 0.876 no
N4 . N5 . 1.382(4) yes
N4 . C10 . 1.355(5) yes
N4 . H4 . 0.862 no
N5 . C8 . 1.298(5) yes
C1 . C2 . 1.418(5) yes
C1 . C6 . 1.421(5) yes
C2 . C3 . 1.375(5) yes
C2 . H21 . 0.933 no
C3 . C4 . 1.397(5) yes
C3 . H31 . 0.942 no
C4 . C5 . 1.377(5) yes
C4 . H41 . 0.932 no
C5 . C6 . 1.415(5) yes
C5 . H51 . 0.951 no
C6 . C7 . 1.433(5) yes
C7 . H71 . 0.944 no
C8 . C9 . 1.492(5) yes
C11 . H111 . 0.963 no
C11 . H112 . 0.969 no
C11 . H113 . 0.964 no
C12 . H121 . 0.958 no
C12 . H122 . 0.963 no
C12 . H123 . 0.959 no
C13 . H131 . 0.954 no
C13 . H132 . 0.950 no
C13 . H133 . 0.961 no
C14 . H141 . 0.963 no
C14 . H142 . 0.965 no
C14 . H143 . 0.953 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N2 . H2 . O5 . 160 0.87 1.83 2.660(6) yes
N3 . H3 . O4 . 176 0.88 1.84 2.714(6) yes
N4 . H4 . O1 2_666 160 0.86 2.13 2.952(6) yes
C2 . H21 . O3 2_666 140 0.93 2.49 3.265(6) yes
C7 . H71 . O5 . 134 0.94 2.48 3.207(6) yes
C13 . H131 . O2 . 155 0.95 2.45 3.338(6) yes
